diff --git a/search-index.json b/search-index.json index a91a7cb..9861499 100644 --- a/search-index.json +++ b/search-index.json @@ -1 +1 @@ -[{"documents":[{"i":1,"t":"Convergence tests","u":"/openmx/convergence","b":[]},{"i":9,"t":"Resources","u":"/openmx/resources","b":[]},{"i":11,"t":"Bandstructure and DOS of diamond","u":"/openmx/diamond","b":[]},{"i":15,"t":"License","u":"/openmx/license","b":[]},{"i":17,"t":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","b":[]},{"i":19,"t":"Spin Orbit Coupling","u":"/openmx/soc","b":[]},{"i":23,"t":"DFT+U calculation","u":"/openmx/dft-u","b":[]},{"i":25,"t":"Bandstructure calculation for silicon","u":"/openmx/silicon","b":[]},{"i":27,"t":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","b":[]},{"i":29,"t":"Setting up OpenMX","u":"/openmx/","b":[]}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/1",[0,2.138,1,2.138]],["t/9",[2,2.617]],["t/11",[3,1.039,4,1.808,5,1.808]],["t/15",[6,2.617]],["t/17",[3,1.039,7,1.344,8,1.808]],["t/19",[7,1.344,9,1.808,10,1.808]],["t/23",[11,2.138,12,1.59]],["t/25",[3,1.039,12,1.344,13,1.808]],["t/27",[14,1.808,15,1.808,16,1.808]],["t/29",[17,1.808,18,1.808,19,1.808]]],"invertedIndex":[["bandstructur",{"_index":3,"t":{"11":{"position":[[0,13]]},"17":{"position":[[25,13]]},"25":{"position":[[0,13]]}}}],["calcul",{"_index":12,"t":{"23":{"position":[[6,11]]},"25":{"position":[[14,11]]}}}],["converg",{"_index":0,"t":{"1":{"position":[[0,11]]}}}],["coupl",{"_index":10,"t":{"19":{"position":[[11,8]]}}}],["decomposit",{"_index":8,"t":{"17":{"position":[[8,13]]}}}],["dft+u",{"_index":11,"t":{"23":{"position":[[0,5]]}}}],["diamond",{"_index":5,"t":{"11":{"position":[[25,7]]}}}],["do",{"_index":4,"t":{"11":{"position":[[18,3]]}}}],["licens",{"_index":6,"t":{"15":{"position":[[0,7]]}}}],["magnet",{"_index":15,"t":{"27":{"position":[[12,8]]}}}],["moment",{"_index":16,"t":{"27":{"position":[[21,6]]}}}],["openmx",{"_index":19,"t":{"29":{"position":[[11,6]]}}}],["orbit",{"_index":7,"t":{"17":{"position":[[0,7]]},"19":{"position":[[5,5]]}}}],["resourc",{"_index":2,"t":{"9":{"position":[[0,9]]}}}],["set",{"_index":17,"t":{"29":{"position":[[0,7]]}}}],["silicon",{"_index":13,"t":{"25":{"position":[[30,7]]}}}],["spin",{"_index":9,"t":{"19":{"position":[[0,4]]}}}],["test",{"_index":1,"t":{"1":{"position":[[12,5]]}}}],["up",{"_index":18,"t":{"29":{"position":[[8,2]]}}}],["visual",{"_index":14,"t":{"27":{"position":[[0,11]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":3,"t":"Cutoff energy","u":"/openmx/convergence","h":"#cutoff-energy","p":1},{"i":5,"t":"k-grid density","u":"/openmx/convergence","h":"#k-grid-density","p":1},{"i":7,"t":"Lattice constant","u":"/openmx/convergence","h":"#lattice-constant","p":1},{"i":13,"t":"Density of States (DOS)","u":"/openmx/diamond","h":"#density-of-states-dos","p":11},{"i":21,"t":"Bulk and surface bands for Bi2Se3","u":"/openmx/soc","h":"#bulk-and-surface-bands-for-bi2se3","p":19},{"i":31,"t":"Using Intel libraries","u":"/openmx/","h":"#using-intel-libraries","p":29},{"i":33,"t":"Install Intel oneAPI","u":"/openmx/","h":"#install-intel-oneapi","p":29},{"i":35,"t":"Using GNU libraries","u":"/openmx/","h":"#using-gnu-libraries","p":29},{"i":37,"t":"Verify installation","u":"/openmx/","h":"#verify-installation","p":29},{"i":39,"t":"Example PBS script","u":"/openmx/","h":"#example-pbs-script","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/3",[0,2.256,1,2.256]],["t/5",[2,1.936,3,1.936,4,1.44]],["t/7",[5,2.256,6,2.256]],["t/13",[4,1.44,7,1.936,8,1.936]],["t/21",[9,1.695,10,1.695,11,1.695,12,1.695]],["t/31",[13,1.44,14,1.44,15,1.44]],["t/33",[14,1.44,16,1.44,17,1.936]],["t/35",[13,1.44,15,1.44,18,1.936]],["t/37",[16,1.678,19,2.256]],["t/39",[20,1.936,21,1.936,22,1.936]]],"invertedIndex":[["band",{"_index":11,"t":{"21":{"position":[[17,5]]}}}],["bi2se3",{"_index":12,"t":{"21":{"position":[[27,6]]}}}],["bulk",{"_index":9,"t":{"21":{"position":[[0,4]]}}}],["constant",{"_index":6,"t":{"7":{"position":[[8,8]]}}}],["cutoff",{"_index":0,"t":{"3":{"position":[[0,6]]}}}],["densiti",{"_index":4,"t":{"5":{"position":[[7,7]]},"13":{"position":[[0,7]]}}}],["do",{"_index":8,"t":{"13":{"position":[[18,5]]}}}],["energi",{"_index":1,"t":{"3":{"position":[[7,6]]}}}],["exampl",{"_index":20,"t":{"39":{"position":[[0,7]]}}}],["gnu",{"_index":18,"t":{"35":{"position":[[6,3]]}}}],["grid",{"_index":3,"t":{"5":{"position":[[2,4]]}}}],["instal",{"_index":16,"t":{"33":{"position":[[0,7]]},"37":{"position":[[7,12]]}}}],["intel",{"_index":14,"t":{"31":{"position":[[6,5]]},"33":{"position":[[8,5]]}}}],["k",{"_index":2,"t":{"5":{"position":[[0,1]]}}}],["lattic",{"_index":5,"t":{"7":{"position":[[0,7]]}}}],["librari",{"_index":15,"t":{"31":{"position":[[12,9]]},"35":{"position":[[10,9]]}}}],["oneapi",{"_index":17,"t":{"33":{"position":[[14,6]]}}}],["pb",{"_index":21,"t":{"39":{"position":[[8,3]]}}}],["script",{"_index":22,"t":{"39":{"position":[[12,6]]}}}],["state",{"_index":7,"t":{"13":{"position":[[11,6]]}}}],["surfac",{"_index":10,"t":{"21":{"position":[[9,7]]}}}],["us",{"_index":13,"t":{"31":{"position":[[0,5]]},"35":{"position":[[0,5]]}}}],["verifi",{"_index":19,"t":{"37":{"position":[[0,6]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":1,"t":"It is good idea to check the convergence of total energy with respect various","s":"Convergence tests","u":"/openmx/convergence","p":1},{"i":9,"t":"- http://www.openmx-square.org","s":"Resources","u":"/openmx/resources","p":9},{"i":11,"t":"We will run the bandstructure calculation from the OpenMX example file. Here is","s":"Bandstructure and DOS of diamond","u":"/openmx/diamond","p":11},{"i":15,"t":"CC-BY","s":"License","u":"/openmx/license","p":15},{"i":17,"t":"If you want to decompose the individual orbital contributions on the","s":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","p":17},{"i":19,"t":"In order to perform fully relativistic calculation:","s":"Spin Orbit Coupling","u":"/openmx/soc","p":19},{"i":23,"t":"We will calculate the density of states for NiO with and without including","s":"DFT+U calculation","u":"/openmx/dft-u","p":23},{"i":25,"t":"Here we will calculate the bandstructure of silicon. First step is to perform","s":"Bandstructure calculation for silicon","u":"/openmx/silicon","p":25},{"i":27,"t":"While performing non-colinear magnetic calculations, you will find a file named","s":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","p":27},{"i":29,"t":"Please refer to the OpenMX website for detailed","s":"Setting up OpenMX","u":"/openmx/","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/1",[0,1.665,1,1.665,2,1.665,3,1.665,4,1.665,5,1.665,6,1.665,7,1.665]],["t/9",[8,2.684,9,2.684]],["t/11",[10,1.777,11,1.321,12,0.618,13,1.321,14,1.777,15,1.321,16,1.321]],["t/15",[17,2.989]],["t/17",[18,2.055,19,2.055,20,2.055,21,2.055,22,2.055]],["t/19",[12,0.715,23,2.055,24,1.181,25,2.055,26,2.055]],["t/23",[12,0.663,27,1.906,28,1.906,29,1.906,30,1.906,31,1.906]],["t/25",[11,1.321,12,0.618,16,1.321,24,1.021,32,1.777,33,1.777,34,1.777]],["t/27",[12,0.579,15,1.238,24,0.957,35,1.665,36,1.665,37,1.665,38,1.665,39,1.665]],["t/29",[13,1.528,40,2.055,41,2.055,42,2.055,43,2.055]]],"invertedIndex":[["bandstructur",{"_index":11,"t":{"11":{"position":[[16,13]]},"25":{"position":[[27,13]]}}}],["calcul",{"_index":12,"t":{"11":{"position":[[30,11]]},"19":{"position":[[39,12]]},"23":{"position":[[8,9]]},"25":{"position":[[13,9]]},"27":{"position":[[39,13]]}}}],["cc",{"_index":17,"t":{"15":{"position":[[0,2]]}}}],["check",{"_index":2,"t":{"1":{"position":[[19,5]]}}}],["colinear",{"_index":36,"t":{"27":{"position":[[21,8]]}}}],["contribut",{"_index":22,"t":{"17":{"position":[[48,13]]}}}],["converg",{"_index":3,"t":{"1":{"position":[[29,11]]}}}],["decompos",{"_index":19,"t":{"17":{"position":[[15,9]]}}}],["densiti",{"_index":27,"t":{"23":{"position":[[22,7]]}}}],["detail",{"_index":43,"t":{"29":{"position":[[39,8]]}}}],["energi",{"_index":5,"t":{"1":{"position":[[50,6]]}}}],["exampl",{"_index":14,"t":{"11":{"position":[[58,7]]}}}],["file",{"_index":15,"t":{"11":{"position":[[66,5]]},"27":{"position":[[69,4]]}}}],["find",{"_index":38,"t":{"27":{"position":[[62,4]]}}}],["first",{"_index":33,"t":{"25":{"position":[[53,5]]}}}],["fulli",{"_index":25,"t":{"19":{"position":[[20,5]]}}}],["good",{"_index":0,"t":{"1":{"position":[[6,4]]}}}],["here",{"_index":16,"t":{"11":{"position":[[72,4]]},"25":{"position":[[0,4]]}}}],["http://www.openmx",{"_index":8,"t":{"9":{"position":[[2,17]]}}}],["idea",{"_index":1,"t":{"1":{"position":[[11,4]]}}}],["includ",{"_index":31,"t":{"23":{"position":[[65,9]]}}}],["individu",{"_index":20,"t":{"17":{"position":[[29,10]]}}}],["magnet",{"_index":37,"t":{"27":{"position":[[30,8]]}}}],["name",{"_index":39,"t":{"27":{"position":[[74,5]]}}}],["nio",{"_index":29,"t":{"23":{"position":[[44,3]]}}}],["non",{"_index":35,"t":{"27":{"position":[[17,3]]}}}],["openmx",{"_index":13,"t":{"11":{"position":[[51,6]]},"29":{"position":[[20,6]]}}}],["orbit",{"_index":21,"t":{"17":{"position":[[40,7]]}}}],["order",{"_index":23,"t":{"19":{"position":[[3,5]]}}}],["perform",{"_index":24,"t":{"19":{"position":[[12,7]]},"25":{"position":[[70,7]]},"27":{"position":[[6,10]]}}}],["pleas",{"_index":40,"t":{"29":{"position":[[0,6]]}}}],["refer",{"_index":41,"t":{"29":{"position":[[7,5]]}}}],["relativist",{"_index":26,"t":{"19":{"position":[[26,12]]}}}],["respect",{"_index":6,"t":{"1":{"position":[[62,7]]}}}],["run",{"_index":10,"t":{"11":{"position":[[8,3]]}}}],["silicon",{"_index":32,"t":{"25":{"position":[[44,8]]}}}],["square.org",{"_index":9,"t":{"9":{"position":[[20,10]]}}}],["state",{"_index":28,"t":{"23":{"position":[[33,6]]}}}],["step",{"_index":34,"t":{"25":{"position":[[59,4]]}}}],["total",{"_index":4,"t":{"1":{"position":[[44,5]]}}}],["variou",{"_index":7,"t":{"1":{"position":[[70,7]]}}}],["want",{"_index":18,"t":{"17":{"position":[[7,4]]}}}],["websit",{"_index":42,"t":{"29":{"position":[[27,7]]}}}],["without",{"_index":30,"t":{"23":{"position":[[57,7]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":29,"t":"openmx,first principles calculation,density functional theory,DFT,bandstructure calculation","s":"Setting up OpenMX","u":"/openmx/","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/29",[0,0.288,1,0.288,2,0.288,3,0.288,4,0.288,5,0.288]]],"invertedIndex":[["calcul",{"_index":5,"t":{"29":{"position":[[80,11]]}}}],["calculation,dens",{"_index":2,"t":{"29":{"position":[[24,19]]}}}],["function",{"_index":3,"t":{"29":{"position":[[44,10]]}}}],["openmx,first",{"_index":0,"t":{"29":{"position":[[0,12]]}}}],["principl",{"_index":1,"t":{"29":{"position":[[13,10]]}}}],["theory,dft,bandstructur",{"_index":4,"t":{"29":{"position":[[55,24]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":2,"t":"It is good idea to check the convergence of total energy with respect various parameters of our calculation e.g., kinetic energy cutoff, k-grid density, lattice constant etc.","s":"Convergence tests","u":"/openmx/convergence","h":"","p":1},{"i":4,"t":"Here is shell script example to programmatically create input files and run calculations while varying certain parameter: src/convergence/ecut.sh #!/bin/sh NAME=\"ecut\" for CUTOFF in `seq 10 5 50` do cat > ${NAME}_${CUTOFF}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_ecut_${CUTOFF} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff ${CUTOFF} # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 5 5 5 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${CUTOFF}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${CUTOFF}.in > ${NAME}_${CUTOFF}.out grep -E \"Utot\\s+=\" ${NAME}_${CUTOFF}.out done The script will print out total energy for each cutoff energy used. We can plot the result: import numpy as np import matplotlib.pyplot as plt %matplotlib inline plt.rcParams[\"figure.dpi\"]=150 plt.rcParams[\"figure.facecolor\"]=\"white\" ecut, etot = np.loadtxt(\"../src/convergence/ecut-vs-etot.dat\", unpack=True) plt.plot(ecut, etot, \"o-\", markersize=5) plt.xlabel(\"$E_{cutoff}$ (Ry)\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show() note The cutoff energy in OpenMX is not for the basis set as in plane wave methods, but for the numerical integrations. Therefore the total energy does not have to converge from the upper energy region with respect to the cutoff energy like that of plane wave basis set.","s":"Cutoff energy","u":"/openmx/convergence","h":"#cutoff-energy","p":1},{"i":6,"t":"src/convergence/kgrid.sh #!/bin/sh NAME=\"Kgrid\" for GRID in `seq 2 10` do cat > ${NAME}_${GRID}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_${GRID} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 50 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid ${GRID} ${GRID} ${GRID} # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${GRID}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${GRID}.in > ${NAME}_${GRID}.out grep -E \"Utot\\s+=\" ${NAME}_${GRID}.out done k, etot = np.loadtxt(\"../src/convergence/kgrid-vs-etot.dat\", unpack=True) plt.plot(k, etot, \"o-\", markersize=5) plt.xlabel(\"k_grid\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show()","s":"k-grid density","u":"/openmx/convergence","h":"#k-grid-density","p":1},{"i":8,"t":"src/convergence/alat.sh #!/bin/sh NAME=\"alat\" for ALAT in `seq 5 0.1 6` do ALAT2=$(echo \"scale=7;${ALAT}/2\" | bc) ALAT4=$(echo \"scale=7;${ALAT}/4\" | bc) cat > ${NAME}_${ALAT}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_${ALAT} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 50 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 8 8 8 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${ALAT}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${ALAT}.in > ${NAME}_${ALAT}.out grep -E \"Utot\\s+=\" ${NAME}_${ALAT}.out done alat, etot = np.loadtxt(\"../src/convergence/alat-vs-etot.dat\", unpack=True) plt.plot(alat, etot, \"o-\", markersize=5) plt.xlabel(\"$a_{lat}$ ($\\\\AA$)\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show()","s":"Lattice constant","u":"/openmx/convergence","h":"#lattice-constant","p":1},{"i":10,"t":"http://www.openmx-square.org","s":"Resources","u":"/openmx/resources","h":"","p":9},{"i":12,"t":"We will run the bandstructure calculation from the OpenMX example file. Here is the input file: src/diamond/diamond.in # File Name System.CurrrentDirectory ./ # default=./ System.Name diamond DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # Definition of Atomic Species Species.Number 1 # Atoms Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # SCF or Electronic System scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 7 7 7 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 1 # default=0.5 (fs) MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) # Band dispersion # Band.dispersion on # on|off, default=off # if # MO output # MO.fileout off # on|off num.HOMOs 1 # default=2 num.LUMOs 1 # default=2 MO.Nkpoint 2 # default=1 # # DOS and PDOS # Dos.fileout on # on|off, default=off Dos.Erange -25.0 20.0 # default = -20 20 Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3 FermiSurfer.fileout on We can run the calculation using mpirun or submit via job-script: mpirun -np 12 openmx diamond.in > diamond.out Next step is to extract bandstructure data from diamond.Band file: bandgnu13 diamond.Band Finally, we can plot the bandstructure using gnuplot or any plotting program of your choice: gnuplot diamond.GNUBAND","s":"Bandstructure and DOS of diamond","u":"/openmx/diamond","h":"","p":11},{"i":14,"t":"DosMain diamond.Dos.val diamond.Dos.vec It will ask few options interactively. Use of tetrahedron method is suitable. The output file diamond.DOS.Tetrahedron will contain the energy, DOS and integrated DOS columns. While running the DosMain program, you can also choose PDOS for projected density of states for each orbitals.","s":"Density of States (DOS)","u":"/openmx/diamond","h":"#density-of-states-dos","p":11},{"i":16,"t":"This work is licensed under a Creative Commons Attribution 4.0 International License. Any third party materials in this work are not included in the article’s Creative Commons license, and users will need to obtain permission from the respective license holder to reproduce such materials. You are free to: Share — copy and redistribute the material in any medium or format. Adapt — remix, transform, and build upon the material for any purpose, even commercially. Under the following terms: Attribution — You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. Notices: No warranties are given. The license may not give you all of the permissions necessary for your intended use. For example, other rights such as publicity, privacy, or moral rights may limit how you use the material. To view full copy of this license, visit http://creativecommons.org/licenses/by/4.0/","s":"License","u":"/openmx/license","h":"","p":15},{"i":18,"t":"If you want to decompose the individual orbital contributions on the bandstructure, here are the relevant keywords: src/SiC/SiC_Primitive_BD.in Unfolding.Electronic.Band on # on|off default=off Unfolding.LowerBound -10.0 # default=-10 eV Unfolding.UpperBound 6.0 # default= 10 eV Unfolding.desired_totalnkpt 30 Unfolding.Nkpoint 4 The orbital contributions are saved in {system}.unfold_orb. In case of spin polarized calculation, there will be {system}.unfold_orb{up, dn}. The sequence of the orbitally decomposed spectral weights can be found in {system}.out; look for the section Unfolding calculation for band structure towards the bottom of the file. More details: http://www.openmx-square.org/openmx_man3.9/node168.html","s":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","h":"","p":17},{"i":20,"t":"In order to perform fully relativistic calculation: (A) Full relativistic effects can only be applied in non-collinear calculations. scf.SpinPolarization NC # On|Off|NC When the option NC is specified, wave functions are expressed by a two component spinor, and initial spin orientation of each site should be provided: Col Description 1 sequential serial number 2 species name 3 x-coordinate 4 y-coordinate 5 z-coordinate 6 initial occupation for up spin 7 initial occupation for down spin 8 Euler angle, theta, of the magnetic field for spin magnetic moment 9 Euler angle, phi, of the magnetic field for spin magnetic moment. Also, the 8th and 9th are used to generate the initial non-collinear spin charge distribution 10 the Euler angle, theta, of the magnetic field for orbital magnetic moment 11 the Euler angle, phi, of the magnetic field for orbital magnetic moment 12 switch for the constraint schemes specified by the keywords scf.Constraint.NC.Spin and scf.NC.Zeeman.Orbital. 1 means that the constraint is applied, and 0 no constraint. 13 switch for enhancement of orbital polarization in the LDA+U method, on means that the enhancement is made, off means no enhancement. (B) Use jjj-dependent pseudopotential, i.e., it incorporates full relativistic correction. (C) Turn on the soc flag: scf.SpinOrbit.Coupling on # On|Off, default=off","s":"Spin Orbit Coupling","u":"/openmx/soc","h":"","p":19},{"i":22,"t":"Here we compare the bulk and surface electronic structure of topological insulating Bi2Se3. In both cases we consider noncollinear magnetism with spin orbit coupling. In case of slab calculation 10 Å vacuum is introduced among the layers.","s":"Bulk and surface bands for Bi2Se3","u":"/openmx/soc","h":"#bulk-and-surface-bands-for-bi2se3","p":19},{"i":24,"t":"We will calculate the density of states for NiO with and without including Hubbard UUU. We will start from the example input file for NiO (check work directory under OpenMX installation). src/NiO/NiO.in # File Name # System.CurrrentDirectory ./ # default=./ System.Name nio level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 # Definition of Atomic Species # Species.Number 2 # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU Atoms.UnitVectors.Unit AU # Ang|AU # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|GGA-PBE # DFT+U part # scf.Hubbard.U On # On|Off, default=off scf.Hubbard.Occupation dual # onsite|full|dual, default=dual scf.DFTU.Type 2 # 1:Simplified(Dudarev)|2:General, default=1 scf.dc.Type sFLL # sFLL|sAMF|cFLL|cAMF, default=sFLL scf.Slater.Ratio 0.625 # default=0.625 scf.Yukawa off # default=off scf.SpinPolarization On # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 6 6 6 # means 4x4x4 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.20 # default=0.30 scf.Min.Mixing.Weight 0.01 # default=0.001 scf.Max.Mixing.Weight 0.30 # default=0.40 scf.Kerker.factor 1.00 # default=1.00 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 0.05 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # Band dispersion # Voronoi.Charge on Band.dispersion off # on|off, default=off # if # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 1 # default=1 # DOS and LDOS # Dos.fileout on # on|off , default=off Dos.Erange -10.0 10.0 # default = -20 20 Dos.Kgrid 9 9 9 # default = Kgrid1 Kgrid2 Kgrid3 # output Hamiltonian and overlap # HS.fileout off # on|off, default=off note If the initial spin configuration is unpolarized for LDA+U calculations, it is required to provide the switch for enhancement of orbital polarization in the LDA+U method in the last column of Atoms.SpeciesAndCoordinates, on means that the enhancement is made, off means no enhancement. Here we compare the density of states with and without considering electronic correlation. tip If you have difficulty with SCF convergence, you might try scf.Mixing.Type Rmm-Diish which is suitable for the plus U method and the constraint schemes. Find more details here.","s":"DFT+U calculation","u":"/openmx/dft-u","h":"","p":23},{"i":26,"t":"Here we will calculate the bandstructure of silicon. First step is to perform the scf calculation. Here is our input file: src/silicon/silicon.in # File Name System.CurrrentDirectory ./ # default=./ System.Name silicon DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # Definition of Atomic Species Species.Number 1 # Atoms Atoms.Number 8 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # SCF or Electronic System scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 160.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 7 7 7 # means nk1xnk2xnk3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) Band.dispersion on # on|off, default=off Band.Nkpath 4 We can run the calculation using mpirun or submit via job-script: mpirun -np 12 openmx silicon.in > silicon.out While the calculation is running, you can monitor the convergence by: grep \"dUele\" silicon.out | tail Next step is to extract bandstructure data from silicon.Band file: bandgnu13 silicon.Band Finally, we can plot the bandstructure using gnuplot or any program of your choice: gnuplot silicon.GNUBAND","s":"Bandstructure calculation for silicon","u":"/openmx/silicon","h":"","p":25},{"i":28,"t":"While performing non-colinear magnetic calculations, you will find a file named {system}.nc.xsf in the output directory. You can open this structure file in XCrySDen. XCrySDen Menu: File → Open Structure → Open XSF. Then go to Display menu and select Forces. You may need to adjust scaling for the force vectors, go to Modify → Force Settings and set suitable Length factor. You can change the background color from black from the Palette Menu which is located in the left of File menu. Here is an example output in XCrySDen:","s":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","h":"","p":27},{"i":30,"t":"Please refer to the OpenMX website for detailed documentations. The installation options will depend on your system architecture and available libraries. I am installing OpenMX version 3.9.9 at one of NUS HPC clusters. Get the source code: wget http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.9.tar.gz wget http://www.openmx-square.org/bugfixed/21Oct17/patch3.9.9.tar.gz tar -zxvf openmx3.9.tar.gz rm openmx3.9.tar.gz mv patch3.9.9.tar.gz openmx3.9/source cd openmx3.9/source tar -zxvf patch3.9.9.tar.gz rm patch3.9.9.tar.gz","s":"Setting up OpenMX","u":"/openmx/","h":"","p":29},{"i":32,"t":"If you already have Intel OneAPI/Math Kernel libraries installed, load the respective modulefiles or set environment variables: module load xe_2015 You may check the necessary environment variables: echo $LD_LIBRARY_PATH echo $MKLROOT env Open the makefile and specify CC, FC, and LIB flags according to your system and libraries. I am using MPI and Intel Math Kernel Libraries. CC = mpicc -O3 -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpif90 -O3 -qopenmp -I${MKLROOT}/include/fftw LIB= -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore warning Currently I found some issues with the Intel license server while using xe_2015 module at NUS HPC clusters. After the module load, you need to export following ENV variable: export \"INTEL_LICENSE_FILE=/app1/centos6.3/Intel/xe_2015/composer_xe_2015.3.187/licenses\" If you have xe_2018 (instead of xe_2015): module load xe_2018 Use following flags: MKLROOT = /opt/intel/mkl CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore Once you are set, compile and build the executables: make -j8 all make install Compile the DosMain program: make DosMain There is bandgnu13.c in the source directory, which resulted in error. It needs be compiled using gcc: module purge gcc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ Optionally you may add the openmx3.9/work PATH to your .bashrc. export PATH=\"/home/svu/{username}/openmx3.9/work:$PATH\"","s":"Using Intel libraries","u":"/openmx/","h":"#using-intel-libraries","p":29},{"i":34,"t":"You may use below script to download and install 2023.1 version of Intel oneAPI libraries: scripts/intel_oneapi_components_2023.1.sh #!/bin/bash # Installation script for various Intel oneAPI components # INSTALL_PATH=\"/workspaces/compilers\" CWD=${PWD} BUILD_DIR=/tmp cd ${BUILD_DIR} sudo apt update sudo apt install -y --no-install-recommends autoconf gawk gcc g++ make wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/89283df8-c667-47b0-b7e1-c4573e37bd3e/l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh # for custom location: --install-dir ${INSTALL_PATH}/intel # sh ./l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh -a --silent --eula accept rm l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/150e0430-63df-48a0-8469-ecebff0a1858/l_fortran-compiler_p_2023.1.0.46348_offline.sh # sh ./l_fortran-compiler_p_2023.1.0.46348_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_fortran-compiler_p_2023.1.0.46348_offline.sh -a --silent --eula accept rm l_fortran-compiler_p_2023.1.0.46348_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/7dcd261b-12fa-418a-b61b-b3dd4d597466/l_tbb_oneapi_p_2021.9.0.43484_offline.sh # sh ./l_tbb_oneapi_p_2021.9.0.43484_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_tbb_oneapi_p_2021.9.0.43484_offline.sh -a --silent --eula accept rm l_tbb_oneapi_p_2021.9.0.43484_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/718d6f8f-2546-4b36-b97b-bc58d5482ebf/l_mpi_oneapi_p_2021.9.0.43482_offline.sh # sh ./l_mpi_oneapi_p_2021.9.0.43482_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_mpi_oneapi_p_2021.9.0.43482_offline.sh -a --silent --eula accept rm l_mpi_oneapi_p_2021.9.0.43482_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/cd17b7fe-500e-4305-a89b-bd5b42bfd9f8/l_onemkl_p_2023.1.0.46342_offline.sh # sh ./l_onemkl_p_2023.1.0.46342_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_onemkl_p_2023.1.0.46342_offline.sh -a --silent --eula accept rm l_onemkl_p_2023.1.0.46342_offline.sh cd ${CWD} Initialize OneAPI/MKL env: source /opt/intel/oneapi/setvars.sh OpenMX makefile configuration: MKLROOT = /opt/intel/oneapi/mkl/2023.1.0 CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl Standalone script to perform OpenMX installations: scripts/openmx_intel.sh #!/bin/bash # this script is not compatible with Bourne shell (sh), use bash instead: # bash openmx_intel.sh # tested on ubuntu 22.04 # exit upon any command failure set -e OPENMX_VER=\"3.9.9\" MINOR_VER=\"3.9\" PATCH_URL=\"https://www.openmx-square.org/bugfixed/21Oct17/patch${OPENMX_VER}.tar.gz\" DOWNLOAD_URL=\"https://www.openmx-square.org/openmx${MINOR_VER}.tar.gz\" INSTALL_DIR=\"${HOME}/openmx/${OPENMX_VER}\" NUM_PROCS=$(nproc) BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S') CWD=${PWD} mkdir ${BUILD_DIR} && cd $_ source /opt/intel/oneapi/setvars.sh wget ${DOWNLOAD_URL} tar -xf openmx${MINOR_VER}.tar.gz rm openmx${MINOR_VER}.tar.gz cd openmx${MINOR_VER}/source wget ${PATCH_URL} tar -xf patch${OPENMX_VER}.tar.gz rm patch${OPENMX_VER}.tar.gz mv kpoint.in ../work/ # edit makefile # MKLROOT = /opt/intel/mkl # CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include # FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp # LIB = -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore sed -i 's/^\\s*MKLROOT\\s*=.*/MKLROOT = \\/opt\\/intel\\/oneapi\\/mkl\\/2023\\.1\\.0/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*CC\\s*=.*/CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}\\/include\\/fftw -I${MKLROOT}\\/include/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*FC\\s*=.*/FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*LIB\\s*=.*/LIB = -L${MKLROOT}\\/lib\\/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile make DosMain make -j${NUM_PROCS} all sudo make install mpiicc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ if [ ! -d ${INSTALL_DIR} ]; then mkdir -p ${INSTALL_DIR} fi cd ${CWD} cp -r ${BUILD_DIR}/openmx${MINOR_VER}/* ${INSTALL_DIR} rm -rf ${BUILD_DIR} # run tests (calculations need to be launched from ${INSTALL_DIR}/work) # cd ${INSTALL_DIR}/work # source /opt/intel/oneapi/setvars.sh # export OMP_NUM_THREADS=1 # mpirun -np ${NUM_PROCS} ./openmx -runtest","s":"Install Intel oneAPI","u":"/openmx/","h":"#install-intel-oneapi","p":29},{"i":36,"t":"Alternatively, you may use following script to install OpenMX using GNU libraries: scripts/openmx_gnu.sh #!/bin/bash # this script is not compatible with Bourne shell (sh), use bash instead: # bash openmx_gnu.sh # tested on ubuntu 22.04 # exit upon any command failure set -e OPENMX_VER=\"3.9.9\" MINOR_VER=\"3.9\" PATCH_URL=\"https://www.openmx-square.org/bugfixed/21Oct17/patch${OPENMX_VER}.tar.gz\" DOWNLOAD_URL=\"https://www.openmx-square.org/openmx${MINOR_VER}.tar.gz\" INSTALL_DIR=\"${HOME}/openmx/${OPENMX_VER}\" NUM_PROCS=$(nproc) BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S') CWD=${PWD} mkdir ${BUILD_DIR} && cd $_ sudo apt update && sudo apt upgrade -y sudo apt install --no-install-recommends -y \\ autoconf \\ build-essential \\ ca-certificates \\ gfortran \\ libblas3 \\ libopenblas-dev \\ libc6 \\ libfftw3-dev \\ libgcc-s1 \\ liblapack-dev \\ libopenmpi-dev \\ libscalapack-openmpi-dev \\ libelpa-dev \\ wget if ! [ -f /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then if ! [ -h /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then sudo ln -s /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so /usr/lib/x86_64-linux-gnu/libscalapack.so fi fi wget ${DOWNLOAD_URL} tar -xf openmx${MINOR_VER}.tar.gz rm openmx${MINOR_VER}.tar.gz cd openmx${MINOR_VER}/source wget ${PATCH_URL} tar -xf patch${OPENMX_VER}.tar.gz rm patch${OPENMX_VER}.tar.gz mv kpoint.in ../work/ # edit makefile # to find specific paths try: apt search fftw3; dpkg -L libfftw3-dev; ompi_info # CC = mpicc -O3 -ffast-math -fcommon -fopenmp # FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp # LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran sed -i 's/^\\s*CC\\s*=.*/CC = mpicc -O3 -ffast-math -fcommon -fopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i '/^\\s*MKLROOT/d' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*FC\\s*=.*/FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*LIB\\s*=.*/LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile make DosMain make -j${NUM_PROCS} all sudo make install mpicc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ if [ ! -d ${INSTALL_DIR} ]; then mkdir -p ${INSTALL_DIR} fi cp -r ${BUILD_DIR}/openmx${MINOR_VER}/* ${INSTALL_DIR} rm -rf ${BUILD_DIR} # run tests (calculations need to be launched from ${INSTALL_DIR}/work) # cd ${INSTALL_DIR}/work # export OMP_NUM_THREADS=1 # mpirun -np ${NUM_PROCS} ./openmx -runtest cd ${CWD}","s":"Using GNU libraries","u":"/openmx/","h":"#using-gnu-libraries","p":29},{"i":38,"t":"If you like to run tests to verify your installation: cd openmx3.9/work mpirun -np 4 ./openmx -runtest You may compare CPU times with other machines.","s":"Verify installation","u":"/openmx/","h":"#verify-installation","p":29},{"i":40,"t":"Here is a sample PBS job script for NUS HPC cluster: scripts/job.pbs #!/bin/bash #PBS -q parallel12 #PBS -l select=2:ncpus=12:mpiprocs=12:mem=45GB #PBS -j eo #PBS -N openmx-test source /etc/profile.d/rec_modules.sh module load xe_2018 cd $PBS_O_WORKDIR; np=$( cat ${PBS_NODEFILE} | wc -l ); mpirun -np $np -f ${PBS_NODEFILE} openmx input.txt > output.txt Input files, Jupyter notebooks, and other source files used in this tutorial can be found in my GitHub repository: pranabdas/openmx. tip Read through the OpenMX manual for various details. OpenMX viewer can help you choose certain parameters for the input file e.g., basis configuration. You may also consult this reference table. SeeK-path tool can help you build the k-path. The work directory under OpenMX installation contains lots of example files for your reference.","s":"Example PBS script","u":"/openmx/","h":"#example-pbs-script","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/2",[0,4.112,1,4.112,2,2.792,3,2.4,4,3.316,5,3.269,6,2.4,7,2.792,8,2.792,9,0.688,10,3.316,11,4.112,12,3.316,13,1.236,14,3.316,15,2.792,16,2.792,17,4.112,18,4.112]],["t/4",[3,1.288,4,2.579,5,3.099,6,1.288,8,1.498,9,0.535,12,3.53,13,0.663,19,0.756,20,1.498,21,1.421,22,0.981,23,2.207,24,2.207,25,1.12,26,0.756,27,0.861,28,2.207,29,1.779,30,2.207,31,1.498,32,2.207,33,1.498,34,0.861,35,1.708,36,1.498,37,1.288,38,0.629,39,3.198,40,2.171,41,0.981,42,0.981,43,1.498,44,0.981,45,2.207,46,0.981,47,1.248,48,1.421,49,2.195,50,1.288,51,0.981,52,1.288,53,0.981,54,1.248,55,0.981,56,1.623,57,1.421,58,1.248,59,1.623,60,2.665,61,2.094,62,2.553,63,0.981,64,1.421,65,3.099,66,0.981,67,1.288,68,0.981,69,0.981,70,1.12,71,1.288,72,0.861,73,1.12,74,1.288,75,0.756,76,0.756,77,0.981,78,0.981,79,0.981,80,0.981,81,0.981,82,1.671,83,0.981,84,1.288,85,0.981,86,0.981,87,0.861,88,1.12,89,1.288,90,1.288,91,1.288,92,1.288,93,0.981,94,0.861,95,1.288,96,0.981,97,0.981,98,1.12,99,0.981,100,0.981,101,1.12,102,0.981,103,1.288,104,0.981,105,0.981,106,1.12,107,0.981,108,0.981,109,1.288,110,0.981,111,0.981,112,1.288,113,0.981,114,0.981,115,0.981,116,0.981,117,0.981,118,1.12,119,0.981,120,0.861,121,0.981,122,1.288,123,2.207,124,0.663,125,0.961,126,0.663,127,1.498,128,3.198,129,1.288,130,1.12,131,1.498,132,1.498,133,2.207,134,2.207,135,1.498,136,0.58,137,1.498,138,1.779,139,3.198,140,2.207,141,2.207,142,2.207,143,2.207,144,2.207,145,2.207,146,2.207,147,2.207,148,2.171,149,2.207,150,1.498,151,1.498,152,1.498,153,2.207,154,0.756,155,1.498,156,2.207,157,1.498,158,1.498,159,1.779,160,0.663,161,2.579,162,1.623,163,3.198,164,2.579,165,1.288,166,2.207,167,1.779,168,2.207,169,2.207,170,2.207]],["t/6",[9,0.424,13,1.061,14,3.54,31,1.721,33,1.721,34,0.989,35,0.989,36,1.721,37,1.48,38,0.637,40,2.396,41,1.127,42,1.127,43,1.721,44,1.127,46,1.127,47,1.377,48,1.568,49,2.37,50,1.48,51,1.127,52,1.48,53,1.127,54,1.584,55,1.127,56,1.792,57,1.568,58,1.377,59,1.792,60,2.789,61,2.229,62,2.757,63,1.127,64,1.568,65,3.244,66,1.127,67,1.48,68,1.127,69,1.127,70,1.287,71,1.48,72,0.989,73,1.287,74,1.48,75,0.869,76,0.869,77,1.127,78,1.127,79,1.127,80,1.127,81,1.127,82,1.568,83,1.127,84,1.48,85,1.127,86,1.127,87,0.989,88,1.287,89,1.48,90,1.48,91,1.48,92,1.48,93,1.127,94,0.989,95,1.48,96,1.127,97,1.127,98,1.287,99,1.127,100,1.127,101,1.287,102,1.127,103,1.48,104,1.127,105,1.127,106,1.287,107,1.127,108,1.127,109,1.48,110,1.127,111,1.127,112,1.48,113,1.127,114,1.127,115,1.127,116,1.127,117,1.127,118,1.287,119,1.127,120,0.989,121,1.127,122,1.48,124,0.762,125,0.762,126,0.762,127,1.721,129,1.48,130,1.287,131,1.721,132,1.721,148,2.396,150,1.721,151,1.721,152,1.721,154,0.869,155,1.721,157,1.721,158,1.721,171,2.535,172,2.535,173,3.529,174,2.535,175,2.535,176,3.529,177,2.535,178,2.535,179,2.535]],["t/8",[9,0.414,13,0.744,31,1.68,33,1.68,35,1.354,36,1.68,37,1.445,38,0.637,40,2.356,41,1.1,42,1.1,43,1.68,44,1.1,46,1.1,47,1.354,48,1.542,49,2.339,50,1.445,51,1.1,52,1.445,53,1.1,54,1.354,55,1.1,56,1.762,57,1.542,58,1.354,59,1.762,60,2.768,61,2.205,63,1.1,64,1.542,66,1.1,67,1.445,68,1.1,69,1.1,70,1.256,71,1.445,72,0.966,73,1.256,74,1.445,75,0.848,76,0.848,77,1.1,78,1.1,79,1.1,80,1.1,81,1.1,82,1.542,83,1.1,84,1.445,85,1.1,86,1.1,87,0.966,88,1.256,89,1.445,90,1.445,91,1.445,92,1.445,93,1.1,94,0.966,95,1.445,96,1.1,97,1.1,98,1.256,99,1.1,100,1.1,101,1.256,102,1.1,103,1.445,104,1.1,105,1.1,106,1.256,107,1.1,108,1.1,109,1.445,110,1.1,111,1.1,112,1.445,113,1.1,114,1.1,115,1.1,116,1.1,117,1.1,118,1.256,119,1.1,120,1.354,121,1.1,122,1.445,124,0.744,125,0.744,126,0.744,127,1.68,129,1.445,130,1.256,131,1.68,132,1.68,148,2.356,150,1.68,151,1.68,152,1.68,154,0.848,155,1.68,157,1.68,158,1.68,180,2.475,181,2.475,182,3.47,183,2.475,184,2.475,185,2.475,186,3.47,187,2.475,188,2.475,189,3.47,190,2.475,191,4.008,192,4.742,193,2.721,194,2.475,195,3.47,196,2.475,197,2.475,198,2.475,199,2.475]],["t/10",[200,3.006,201,4.428]],["t/12",[9,0.455,13,0.533,16,1.204,19,0.608,21,0.788,22,0.788,25,0.9,26,1.268,27,1.06,34,0.692,35,1.288,38,0.64,41,0.788,42,0.788,44,0.788,46,0.788,47,1.764,48,1.207,51,0.788,53,0.788,54,1.444,55,0.788,56,1.379,57,1.207,58,1.06,61,1.879,63,0.788,64,1.207,66,0.788,68,0.788,69,0.788,70,0.9,72,0.692,73,0.9,75,1.132,76,0.931,77,0.788,78,0.788,79,0.788,80,0.788,81,0.788,82,0.788,83,0.788,85,0.788,86,0.788,87,1.06,93,0.788,94,0.692,96,0.788,97,0.788,98,1.379,99,0.788,100,0.788,102,0.788,104,0.788,105,0.788,106,0.9,107,0.788,108,0.788,110,0.788,111,0.788,113,0.788,114,0.788,115,0.788,116,0.788,117,1.207,119,1.207,120,0.692,121,0.788,124,0.817,125,0.533,126,0.533,136,0.713,137,1.844,160,0.817,202,2.242,203,1.773,204,0.9,205,1.928,206,1.773,207,1.204,208,1.204,209,2.513,210,1.035,211,1.204,212,1.844,213,1.204,214,1.844,215,1.035,216,2.663,217,1.773,218,1.773,219,3.302,220,3.302,221,4.21,222,2.663,223,1.204,224,1.035,225,0.9,226,1.773,227,1.773,228,1.43,229,1.43,230,1.773,231,2.16,232,1.773,233,2.709,234,1.773,235,1.773,236,1.773,237,1.43,238,1.773,239,1.43,240,1.43,241,1.43,242,1.43,243,1.43,244,1.773,245,1.43,246,1.43,247,1.43,248,1.43,249,1.43,250,1.43,251,1.43,252,1.204,253,2.663,254,3.302,255,4.21,256,1.43,257,1.43,258,1.204,259,1.43,260,1.204,261,1.844,262,3.218,263,3.573,264,3.991,265,1.928,266,3.646,267,2.717,268,1.586,269,1.43,270,1.035,271,1.43,272,1.43,273,2.717,274,1.43,275,1.43,276,2.191,277,1.773,278,1.204,279,1.43,280,1.43,281,1.43,282,1.773,283,1.773,284,1.844,285,1.43,286,2.513,287,1.43,288,1.43,289,1.43,290,1.773,291,1.43,292,1.43,293,1.204,294,1.773,295,1.773,296,1.43,297,1.43,298,1.43,299,1.43,300,2.717,301,0.9,302,1.43,303,2.191,304,1.035,305,1.43,306,1.773]],["t/14",[5,2.686,15,2.686,26,1.356,27,1.543,135,2.686,136,1.039,165,2.309,167,3.19,270,2.309,278,3.195,279,3.19,304,2.309,307,2.747,308,3.956,309,3.956,310,3.956,311,3.956,312,2.309,313,3.956,314,3.956,315,2.686,316,3.956,317,3.19,318,3.19,319,3.19,320,3.956,321,3.19,322,2.008]],["t/16",[6,1.868,22,1.422,38,0.525,136,1.199,323,1.833,324,4.194,325,2.801,326,4.126,327,4.126,328,4.126,329,3.2,330,3.2,331,3.2,332,3.2,333,4.993,334,2.58,335,3.2,336,3.2,337,1.624,338,3.2,339,4.126,340,3.2,341,3.2,342,4.126,343,3.2,344,3.2,345,4.126,346,3.2,347,3.2,348,3.2,349,3.2,350,3.2,351,3.2,352,1.868,353,2.172,354,3.2,355,3.2,356,3.2,357,2.172,358,3.2,359,4.126,360,3.2,361,3.2,362,2.172,363,3.2,364,3.2,365,2.58,366,2.172,367,3.2,368,3.2,369,3.2,370,3.2,371,3.2,372,3.2,373,3.2,374,3.2,375,3.2,376,2.58,377,3.2,378,4.126,379,3.2,380,3.2,381,3.2,382,3.2,383,3.2,384,2.58,385,3.2,386,3.2]],["t/18",[9,0.71,13,1.276,19,1.146,26,1.146,34,1.656,38,0.536,75,1.146,76,1.146,87,1.305,126,1.005,200,2.27,202,2.27,205,2.477,265,1.952,322,2.367,387,3.344,388,4.244,389,3.344,390,4.244,391,3.344,392,2.697,393,3.344,394,3.344,395,3.344,396,2.697,397,3.422,398,3.344,399,3.344,400,3.344,401,2.697,402,3.344,403,4.244,404,4.903,405,4.903,406,4.662,407,3.344,408,3.344,409,3.344,410,3.344,411,2.697,412,1.952,413,2.27,414,3.344,415,3.344,416,3.344,417,3.344,418,3.344,419,2.27,420,3.344,421,3.344,422,3.344,423,3.344,424,2.27,425,3.344,426,3.344,427,2.697,428,1.952,429,3.344]],["t/20",[9,0.591,34,0.989,35,0.989,38,0.467,47,1.801,54,1.377,58,1.377,59,1.287,72,0.989,73,1.287,74,1.48,75,0.869,76,0.869,94,1.584,118,1.287,120,0.989,126,0.762,135,1.721,136,0.927,154,0.869,164,2.045,165,1.48,193,1.721,204,1.287,210,1.48,212,1.721,215,1.48,216,2.045,231,1.48,233,1.721,263,2.981,286,1.721,312,1.48,322,2.061,362,1.721,366,1.721,384,2.846,392,2.045,412,2.789,413,1.721,430,2.535,431,1.48,432,2.535,433,4.06,434,2.535,435,3.529,436,2.846,437,3.529,438,3.529,439,2.846,440,2.535,441,2.535,442,2.535,443,2.045,444,2.535,445,2.981,446,2.535,447,2.535,448,2.535,449,4.615,450,2.535,451,2.045,452,4.39,453,2.535,454,2.846,455,2.535,456,2.535,457,2.535,458,2.535,459,2.535,460,4.06,461,1.721,462,2.045,463,3.529,464,2.535,465,2.535,466,4.39,467,4.39,468,3.529,469,3.394,470,4.39,471,4.39,472,3.529,473,2.535,474,2.535,475,2.535,476,2.535,477,2.535,478,2.535,479,2.846,480,3.274,481,2.045,482,2.535,483,2.535,484,2.535,485,3.274,486,2.045,487,2.535,488,2.535,489,2.045,490,2.535,491,2.535,492,2.535,493,2.535,494,2.535,495,2.535,496,2.045]],["t/22",[9,0.675,19,1.382,34,1.573,38,0.464,224,2.354,322,2.047,411,3.838,412,2.354,424,2.738,469,2.738,497,2.738,498,4.032,499,4.032,500,4.032,501,4.032,502,4.032,503,4.032,504,3.252,505,4.032,506,4.032,507,4.032,508,4.032,509,4.032,510,4.032]],["t/24",[2,1.037,3,0.892,9,0.405,13,0.727,15,1.642,16,1.037,19,0.829,22,0.679,25,0.776,26,0.829,35,0.596,38,0.641,41,0.679,42,0.679,44,0.679,46,0.679,47,1.77,48,1.075,51,0.679,53,0.679,54,1.172,55,0.679,57,1.075,58,1.172,63,0.679,64,1.075,66,0.679,68,0.679,69,0.679,72,0.596,75,1.357,76,1.275,77,0.679,78,0.679,79,0.679,80,0.679,81,0.679,82,0.679,83,0.679,84,0.892,85,0.679,86,0.679,87,0.944,88,0.776,93,0.679,94,1.172,95,0.892,96,1.075,97,1.075,99,0.679,100,0.679,101,0.776,102,0.679,104,0.679,105,0.679,107,0.679,108,0.679,110,0.679,111,0.679,113,0.679,114,0.679,115,0.679,116,0.679,117,1.075,118,1.524,119,1.075,120,1.452,121,0.679,126,1.026,154,1.275,159,1.232,160,0.459,165,1.412,204,0.776,205,1.753,207,1.037,208,1.037,209,2.816,210,1.753,211,1.037,213,1.037,214,1.642,215,0.892,223,1.642,224,1.412,225,0.776,228,1.232,231,0.892,237,1.232,239,1.232,240,1.232,241,1.232,242,1.232,243,1.232,245,1.232,246,1.232,247,1.232,248,1.232,249,1.232,250,1.232,251,1.232,252,1.037,253,1.232,256,1.232,257,1.232,258,1.037,259,1.232,260,1.037,261,1.642,262,1.232,263,3.642,266,2.754,269,1.232,270,1.412,271,1.232,272,1.232,274,1.232,275,1.232,276,1.951,278,1.037,280,1.232,281,1.232,284,1.642,285,1.232,287,1.232,288,1.232,289,1.232,315,1.037,318,1.232,321,1.951,322,0.776,323,0.679,325,1.037,334,1.232,362,1.037,366,1.037,396,1.951,397,1.951,412,0.892,413,1.037,427,1.232,428,0.892,445,1.037,451,1.232,454,2.754,462,1.232,479,1.232,480,1.232,481,1.232,485,2.422,486,1.951,497,1.037,504,1.232,511,3.003,512,2.419,513,1.528,514,1.528,515,1.528,516,0.892,517,0.596,518,1.528,519,3.722,520,1.528,521,1.528,522,1.528,523,1.528,524,1.528,525,2.419,526,3.415,527,3.415,528,3.415,529,3.415,530,3.415,531,2.419,532,2.419,533,2.419,534,2.419,535,2.419,536,2.419,537,4.707,538,3.003,539,1.528,540,1.232,541,1.528,542,1.528,543,1.528,544,1.528,545,1.528,546,1.528,547,1.528,548,1.528,549,1.528,550,1.528,551,1.528,552,1.528,553,1.528,554,1.528,555,1.528,556,1.528,557,1.528,558,1.528,559,1.528,560,1.528,561,1.528,562,1.528,563,1.528,564,1.528,565,1.528,566,1.528,567,1.528,568,1.528,569,1.528,570,1.528,571,1.528,572,1.037,573,1.528,574,1.528,575,1.528,576,1.528,577,1.232,578,1.528,579,1.232,580,1.528,581,1.528,582,1.232,583,1.037]],["t/26",[3,1.144,9,0.652,13,0.589,19,1.005,21,0.871,25,0.995,26,1.203,27,1.144,34,0.765,35,1.144,38,0.627,41,0.871,42,0.871,44,0.871,46,0.871,47,1.52,48,1.303,49,2.783,50,1.144,51,0.871,52,1.144,53,0.871,54,1.144,55,0.871,56,1.488,57,1.303,58,1.144,59,1.488,60,2.913,61,2.626,62,2.971,63,0.871,64,1.303,65,2.971,66,0.871,67,1.144,68,0.871,69,0.871,70,0.995,71,1.144,72,0.765,75,1.005,76,0.672,77,0.871,78,0.871,79,0.871,80,0.871,81,0.871,82,0.871,83,0.871,85,0.871,86,0.871,87,0.765,88,0.995,89,1.144,90,1.144,91,1.144,92,1.144,93,0.871,94,0.765,96,0.871,97,0.871,98,0.995,99,0.871,100,0.871,101,0.995,102,0.871,103,1.144,104,0.871,105,0.871,106,0.995,107,0.871,108,0.871,109,1.144,110,0.871,111,0.871,112,1.144,113,0.871,114,0.871,115,0.871,116,0.871,117,0.871,119,0.871,120,1.144,121,0.871,124,0.881,125,0.589,126,0.881,129,1.144,136,0.77,137,1.331,160,0.589,193,2.384,202,2.384,204,0.995,205,1.144,207,1.331,208,1.331,209,1.99,210,1.711,211,1.331,212,1.99,213,1.331,214,1.99,215,1.144,222,4.068,223,1.99,224,1.144,225,0.995,229,1.581,231,2.274,233,1.99,252,1.331,260,1.331,261,1.99,265,2.049,268,1.144,284,1.331,286,1.331,291,1.581,292,1.581,293,1.331,296,1.581,297,2.364,298,1.581,299,1.581,301,0.995,302,1.581,303,2.364,304,1.144,305,1.581,401,2.364,431,1.144,582,2.364,584,2.931,585,1.961,586,1.961,587,4.376,588,3.511,589,1.961,590,1.961,591,1.961,592,3.896,593,3.896,594,2.931,595,1.961,596,2.931,597,1.961,598,1.961,599,1.961,600,2.931,601,1.961]],["t/28",[9,0.6,19,1.229,22,1.594,26,1.723,38,0.554,162,2.251,204,1.821,258,2.435,270,2.588,315,2.435,337,1.821,365,2.892,424,3.01,431,2.093,436,2.892,469,2.435,516,2.093,583,2.435,602,3.586,603,3.586,604,3.881,605,4.813,606,5.028,607,3.586,608,4.434,609,3.586,610,3.586,611,4.813,612,3.586,613,3.586,614,3.586,615,3.586,616,3.586,617,3.586,618,3.586,619,3.586,620,3.586,621,2.892,622,3.586]],["t/30",[160,1.368,200,2.54,225,1.9,312,2.184,428,2.184,489,3.017,517,1.775,623,3.742,624,3.017,625,3.742,626,3.742,627,3.742,628,3.742,629,2.184,630,3.017,631,3.742,632,3.742,633,2.54,634,2.54,635,2.54,636,2.184,637,3.742,638,3.09,639,3.742,640,3.742,641,3.742,642,3.742,643,3.09,644,4.551,645,4.551,646,3.09,647,2.54,648,4.904,649,4.551,650,1.9]],["t/32",[2,1.756,6,1.509,38,0.535,122,2.089,136,1.163,138,2.085,154,0.886,162,1.816,225,1.313,301,1.816,304,1.509,307,2.089,312,1.509,323,1.149,324,2.085,337,1.816,352,1.509,357,2.429,376,2.085,419,1.756,439,2.085,496,2.885,516,1.509,517,1.396,604,2.085,629,2.395,633,1.756,634,1.756,635,1.756,636,1.509,651,2.586,652,3.309,653,2.586,654,3.578,655,3.571,656,2.586,657,3.578,658,4.103,659,3.749,660,4.103,661,2.586,662,2.885,663,2.885,664,1.756,665,2.786,666,2.786,667,2.786,668,2.586,669,2.586,670,2.085,671,2.085,672,3.006,673,3.571,674,3.309,675,2.885,676,2.085,677,2.885,678,2.429,679,2.885,680,2.885,681,2.885,682,2.885,683,2.885,684,2.885,685,2.885,686,2.885,687,2.586,688,2.586,689,2.586,690,2.586,691,2.786,692,2.586,693,2.885,694,1.756,695,2.085,696,2.085,697,2.885,698,2.885,699,2.885,700,2.885,701,2.085,702,2.586,703,4.103,704,2.586,705,2.786,706,2.586,707,2.429,708,2.586,709,2.885,710,2.586,711,1.756,712,1.756,713,2.586,714,2.085,715,1.756,716,2.586,717,2.586]],["t/34",[7,1.064,9,0.262,20,1.064,21,1.539,27,0.611,38,0.623,124,0.471,125,0.471,130,0.796,136,0.648,154,0.537,160,0.918,162,0.796,265,0.915,301,1.253,307,0.915,323,1.097,337,0.796,353,1.064,431,0.915,443,1.264,445,1.064,461,1.064,517,1.848,572,1.064,621,1.264,629,0.915,630,1.264,636,1.782,638,2.843,643,1.676,646,2.946,647,1.064,650,2.032,652,1.99,662,1.99,663,1.264,664,1.676,665,1.676,666,1.676,667,1.676,672,2.717,673,3.227,674,1.99,675,1.99,677,1.264,678,1.064,679,1.264,680,2.462,681,2.462,682,2.462,683,2.462,684,2.462,685,2.462,686,2.462,691,1.064,694,1.064,695,1.264,696,2.793,697,3.227,698,3.227,699,3.227,700,3.227,701,2.462,705,2.352,707,1.064,709,1.264,711,2.073,712,1.676,718,1.567,719,1.567,720,1.567,721,2.468,722,1.567,723,1.676,724,1.567,725,1.99,726,1.567,727,2.462,728,3.499,729,1.99,730,1.264,731,1.264,732,1.264,733,1.567,734,3.768,735,1.567,736,1.567,737,1.567,738,1.567,739,1.567,740,3.464,741,3.464,742,1.567,743,4.002,744,4.002,745,3.758,746,3.053,747,4.57,748,4.57,749,4.57,750,1.567,751,1.567,752,1.567,753,1.567,754,1.567,755,3.464,756,3.053,757,1.567,758,1.567,759,1.567,760,1.567,761,1.567,762,3.053,763,1.567,764,1.567,765,1.567,766,1.567,767,1.567,768,3.053,769,1.567,770,1.567,771,1.567,772,1.567,773,1.567,774,3.053,775,1.99,776,1.567,777,3.053,778,1.567,779,1.567,780,2.468,781,2.468,782,1.567,783,1.567,784,1.264,785,1.264,786,1.99,787,1.567,788,1.441,789,1.264,790,1.264,791,1.264,792,1.264,793,1.264,794,1.264,795,1.264,796,1.264,797,1.264,798,1.264,799,1.264,800,1.264,801,1.264,802,1.264,803,1.264,804,1.99,805,1.264,806,1.264,807,1.99,808,1.99,809,1.264,810,1.264,811,1.99,812,1.264,813,1.264,814,2.793,815,1.567,816,1.567,817,2.793,818,1.264,819,1.567,820,1.567,821,1.264,822,1.264,823,1.567,824,1.264,825,1.264,826,2.462,827,1.264,828,1.264,829,1.264,830,1.264,831,1.264,832,1.264,833,1.99,834,1.264,835,1.264,836,1.064]],["t/36",[9,0.337,20,1.367,21,1.329,27,0.786,38,0.642,124,0.605,125,0.605,130,1.022,136,0.937,154,0.69,160,0.899,162,1.022,268,1.176,301,1.518,307,1.176,323,1.329,337,1.022,352,1.176,353,1.367,357,1.367,461,2.03,517,1.54,540,1.624,579,1.624,583,1.367,629,1.176,638,2.422,643,2.03,646,2.422,647,1.367,650,2.004,664,1.367,665,1.367,666,1.367,667,1.367,670,3.184,671,2.877,672,2.68,676,2.412,678,2.03,691,1.367,694,1.367,705,2.422,707,1.367,711,1.367,712,2.03,715,1.367,723,1.367,725,1.624,727,2.412,728,3.401,729,3.184,730,1.624,731,1.624,732,1.624,745,1.624,775,1.624,784,1.624,785,1.624,786,2.412,788,1.746,789,1.624,790,1.624,791,1.624,792,1.624,793,1.624,794,1.624,795,1.624,796,1.624,797,1.624,798,1.624,799,1.624,800,1.624,801,1.624,802,1.624,803,1.624,804,2.412,805,1.624,806,1.624,807,2.412,808,2.412,809,1.624,810,1.624,811,2.412,812,1.624,813,1.624,814,3.184,817,3.184,818,1.624,821,1.624,822,1.624,824,1.624,825,1.624,826,2.877,827,1.624,828,2.877,829,1.624,830,1.624,831,1.624,832,1.624,833,2.412,834,1.624,835,1.624,836,1.367,837,2.014,838,2.014,839,2.014,840,2.014,841,2.014,842,2.014,843,2.014,844,2.014,845,2.014,846,2.014,847,4.575,848,2.014,849,2.99,850,2.014,851,2.014,852,2.014,853,2.014,854,2.014,855,2.014,856,2.014,857,1.624,858,3.948,859,3.948,860,3.567,861,2.014,862,2.014,863,2.014,864,2.014,865,2.014,866,2.014,867,2.014,868,2.014,869,2.014,870,2.014,871,3.948,872,2.99,873,3.948,874,2.99,875,2.99,876,2.99,877,2.99,878,2.99,879,2.99,880,2.99,881,2.99,882,2.99,883,2.014]],["t/38",[27,1.637,124,1.261,125,1.261,126,1.261,160,1.261,497,2.848,517,1.637,650,2.13,714,3.383,788,2.449,836,2.848,884,4.195,885,4.195,886,4.195,887,4.195]],["t/40",[7,2.146,8,2.146,10,2.549,13,0.95,19,1.083,21,1.404,22,1.404,25,2.078,26,1.645,29,2.549,37,1.845,38,0.522,124,0.95,125,1.364,136,0.83,160,1.495,161,2.549,268,2.389,293,2.146,317,2.549,319,2.549,323,1.404,325,2.146,352,1.845,419,2.146,428,1.845,516,1.845,517,1.233,572,2.146,577,2.549,624,3.301,633,2.146,634,2.146,635,2.146,636,2.389,650,1.605,655,2.549,659,2.549,693,2.549,715,2.779,723,2.146,788,1.845,857,2.549,888,3.161,889,4.973,890,3.161,891,3.161,892,3.161,893,3.161,894,3.161,895,3.161,896,3.161,897,3.161,898,3.161,899,4.093,900,3.161,901,3.161,902,3.161,903,3.161,904,3.161,905,3.161,906,3.161,907,3.161,908,3.161,909,3.161,910,3.161,911,3.161,912,3.161,913,4.093,914,3.161,915,3.161,916,3.161,917,3.161,918,3.161]]],"invertedIndex":[["",{"_index":38,"t":{"4":{"position":[[203,1],[226,2],[258,2],[488,1],[526,1],[710,1],[738,1],[923,1],[970,1],[1009,1],[1063,1],[1108,1],[1143,1],[1182,1],[1230,1],[1285,1],[1325,1],[1381,1],[1424,1],[1468,1],[1505,1],[1541,1],[1574,1],[1710,1],[2025,1],[2114,2]]},"6":{"position":[[78,1],[99,2],[131,2],[354,1],[392,1],[576,1],[604,1],[789,1],[836,1],[875,1],[929,1],[967,1],[1002,1],[1041,1],[1089,1],[1162,1],[1202,1],[1258,1],[1301,1],[1345,1],[1382,1],[1418,1],[1451,1],[1583,1],[1657,1],[1744,2]]},"8":{"position":[[108,1],[147,1],[157,1],[178,2],[210,2],[433,1],[471,1],[637,1],[665,1],[814,1],[861,1],[900,1],[954,1],[992,1],[1027,1],[1066,1],[1114,1],[1169,1],[1209,1],[1265,1],[1308,1],[1352,1],[1389,1],[1425,1],[1458,1],[1590,1],[1667,1],[1756,2]]},"12":{"position":[[119,1],[156,2],[159,1],[258,1],[295,1],[313,1],[442,1],[502,1],[656,1],[766,1],[808,1],[863,1],[907,1],[948,1],[983,1],[1022,1],[1060,1],[1107,1],[1179,1],[1222,1],[1266,1],[1302,1],[1338,1],[1372,1],[1399,1],[1401,1],[1431,1],[1446,1],[1488,1],[1514,1],[1557,1],[1589,1],[1607,1],[1628,1],[1737,1],[1779,1],[2017,1],[2029,1],[2046,1],[2067,1],[2091,1],[2116,1],[2174,1],[2176,1],[2191,1],[2208,1],[2252,1],[2262,1],[2290,1],[2300,1],[2444,1]]},"16":{"position":[[313,1],[381,1],[504,1]]},"18":{"position":[[173,1],[221,1],[263,1]]},"20":{"position":[[157,1],[349,1],[1515,1]]},"22":{"position":[[198,1]]},"24":{"position":[[203,1],[215,1],[242,2],[245,1],[292,1],[329,1],[395,1],[426,1],[572,1],[699,1],[808,1],[816,1],[869,1],[1100,1],[1219,1],[1246,1],[1267,1],[1289,1],[1302,1],[1321,1],[1371,1],[1420,1],[1482,1],[1541,1],[1572,1],[1610,1],[1651,1],[1692,1],[1727,1],[1766,1],[1807,1],[1846,1],[1901,1],[1943,1],[1986,1],[2024,1],[2060,1],[2096,1],[2129,1],[2156,1],[2186,1],[2201,1],[2248,1],[2277,1],[2320,1],[2352,1],[2370,1],[2410,1],[2432,1],[2474,1],[2588,1],[2600,1],[2617,1],[2638,1],[2662,1],[2687,1],[2733,1],[2748,1],[2765,1],[2774,1],[2810,1],[2820,1],[2845,1],[2855,1],[2878,1],[2911,1],[2928,1]]},"26":{"position":[[146,1],[183,2],[186,1],[285,1],[322,1],[340,1],[473,1],[533,1],[571,1],[1103,1],[1131,1],[1297,1],[1343,1],[1390,1],[1431,1],[1472,1],[1507,1],[1546,1],[1594,1],[1649,1],[1695,1],[1751,1],[1794,1],[1838,1],[1875,1],[1911,1],[1944,1],[1990,1],[2344,1],[2453,1]]},"28":{"position":[[187,1],[204,1],[326,1]]},"32":{"position":[[382,1],[453,1],[1039,1],[1059,1],[1155,1]]},"34":{"position":[[145,1],[203,1],[522,1],[581,1],[985,1],[1377,1],[1751,1],[2121,1],[2452,1],[2488,1],[2584,1],[2879,1],[2953,1],[2976,1],[3001,1],[3369,2],[3630,1],[3646,1],[3656,1],[3673,1],[3678,1],[3771,1],[3776,1],[3824,1],[3830,1],[4038,1],[4154,1],[4326,1],[4452,1],[4777,1],[4779,1],[4799,2],[4919,1],[4991,1],[5016,1],[5054,1],[5081,1]]},"36":{"position":[[117,1],[191,1],[212,1],[237,1],[605,2],[630,2],[697,1],[708,1],[726,1],[744,1],[755,1],[766,1],[784,1],[792,1],[807,1],[819,1],[835,1],[852,1],[879,1],[893,1],[903,1],[905,1],[952,1],[954,1],[964,1],[966,1],[1013,1],[1015,1],[1347,1],[1363,1],[1443,1],[1448,1],[1490,1],[1495,1],[1555,1],[1561,1],[1654,1],[1844,1],[1982,1],[2214,1],[2216,1],[2236,2],[2346,1],[2418,1],[2443,1],[2470,1]]},"40":{"position":[[280,1],[288,2],[342,1]]}}}],["0",{"_index":212,"t":{"12":{"position":[[293,1],[307,2]]},"20":{"position":[[1219,1]]},"26":{"position":[[320,1],[334,2]]}}}],["0.0",{"_index":263,"t":{"12":{"position":[[1853,3],[1857,3],[1861,3],[1869,3],[1873,3],[1888,3],[1892,3],[1904,3],[1923,3],[1958,3],[1962,3],[1966,3],[1977,3],[1981,3],[1985,3],[1993,3],[1997,3],[2139,3],[2143,3],[2147,3],[2151,3],[2155,3]]},"20":{"position":[[402,3],[411,3],[461,3],[470,3]]},"24":{"position":[[583,3],[590,3],[597,3],[604,3],[618,3],[625,3],[634,3],[641,3],[648,3],[655,3],[662,3],[710,3],[717,3],[724,3],[731,3],[745,3],[752,3],[761,3],[768,3],[775,3],[782,3],[789,3],[912,3],[916,3],[920,3],[957,3],[985,3],[989,3],[2548,3],[2552,3],[2560,3],[2710,3],[2714,3],[2718,3]]}}}],["0.00",{"_index":255,"t":{"12":{"position":[[1676,4],[1681,4],[1686,4],[1696,4],[1701,4],[1706,4]]}}}],["0.000",{"_index":219,"t":{"12":{"position":[[544,5],[550,5],[556,5]]}}}],["0.0000",{"_index":222,"t":{"12":{"position":[[698,6],[712,6],[726,6]]},"26":{"position":[[2041,6],[2055,6],[2062,6],[2069,6],[2076,6],[2090,6],[2097,6],[2104,6],[2118,6],[2146,6],[2209,6],[2216,6],[2223,6]]}}}],["0.00000",{"_index":449,"t":{"20":{"position":[[365,7],[373,7],[381,7],[432,7],[440,7]]}}}],["0.0000000000",{"_index":405,"t":{"18":{"position":[[379,12],[422,12],[465,12],[508,12]]}}}],["0.00000000000",{"_index":406,"t":{"18":{"position":[[394,13],[408,13],[451,13]]}}}],["0.000000000000",{"_index":60,"t":{"4":{"position":[[543,14],[558,14],[573,14],[750,14],[810,14],[870,14]]},"6":{"position":[[409,14],[424,14],[439,14],[616,14],[676,14],[736,14]]},"8":{"position":[[488,14],[503,14],[518,14],[677,14],[719,14],[761,14]]},"26":{"position":[[588,14],[603,14],[618,14],[646,14],[719,14],[792,14],[1158,14],[1173,14],[1188,14],[1218,14],[1233,14],[1248,14]]}}}],["0.001",{"_index":106,"t":{"4":{"position":[[1418,5]]},"6":{"position":[[1295,5]]},"8":{"position":[[1302,5]]},"12":{"position":[[1216,5]]},"26":{"position":[[1788,5]]}}}],["0.01",{"_index":561,"t":{"24":{"position":[[1938,4]]}}}],["0.010",{"_index":103,"t":{"4":{"position":[[1375,5]]},"6":{"position":[[1252,5]]},"8":{"position":[[1259,5]]},"26":{"position":[[1745,5]]}}}],["0.05",{"_index":566,"t":{"24":{"position":[[2272,4]]}}}],["0.1",{"_index":183,"t":{"8":{"position":[[65,3]]}}}],["0.2",{"_index":277,"t":{"12":{"position":[[2159,3]]}}}],["0.20",{"_index":560,"t":{"24":{"position":[[1896,4]]}}}],["0.200",{"_index":109,"t":{"4":{"position":[[1462,5]]},"6":{"position":[[1339,5]]},"8":{"position":[[1346,5]]},"26":{"position":[[1832,5]]}}}],["0.2500",{"_index":594,"t":{"26":{"position":[[2167,6],[2195,6]]}}}],["0.30",{"_index":237,"t":{"12":{"position":[[1174,4]]},"24":{"position":[[1981,4]]}}}],["0.33333333333",{"_index":404,"t":{"18":{"position":[[351,13],[365,13],[480,13],[494,13]]}}}],["0.375",{"_index":593,"t":{"26":{"position":[[2161,5],[2175,5],[2189,5],[2203,5]]}}}],["0.5",{"_index":266,"t":{"12":{"position":[[1900,3],[1919,3],[1927,3],[1931,3],[1935,3],[1946,3],[1950,3],[1954,3]]},"24":{"position":[[738,3],[2556,3],[2564,3],[2568,3]]}}}],["0.500",{"_index":592,"t":{"26":{"position":[[2112,5],[2126,5],[2140,5],[2154,5]]}}}],["0.5000",{"_index":591,"t":{"26":{"position":[[2048,6]]}}}],["0.50000000000",{"_index":408,"t":{"18":{"position":[[437,13]]}}}],["0.625",{"_index":556,"t":{"24":{"position":[[1535,5]]}}}],["0.700",{"_index":238,"t":{"12":{"position":[[1260,5]]}}}],["0.890",{"_index":220,"t":{"12":{"position":[[574,5],[580,5],[586,5]]}}}],["1",{"_index":47,"t":{"4":{"position":[[349,1],[538,1]]},"6":{"position":[[215,1],[404,1]]},"8":{"position":[[294,1],[483,1]]},"12":{"position":[[256,1],[270,2],[359,1],[540,1],[1486,1],[1512,1],[2065,1],[2089,1]]},"20":{"position":[[360,1],[415,1],[474,1],[524,1],[1175,1]]},"24":{"position":[[290,1],[304,2],[327,1],[341,2],[907,1],[2246,1],[2531,1],[2636,1],[2660,1],[2685,1]]},"26":{"position":[[283,1],[297,2],[386,1],[583,1]]}}}],["1.0",{"_index":264,"t":{"12":{"position":[[1865,3],[1884,3],[1896,3],[1915,3],[1989,3]]}}}],["1.00",{"_index":563,"t":{"24":{"position":[[2019,4]]}}}],["1.0e",{"_index":117,"t":{"4":{"position":[[1567,4]]},"6":{"position":[[1444,4]]},"8":{"position":[[1451,4]]},"12":{"position":[[1364,4],[1550,4]]},"24":{"position":[[2122,4],[2313,4]]},"26":{"position":[[1937,4]]}}}],["1.357500000000",{"_index":62,"t":{"4":{"position":[[601,14],[616,14],[631,14]]},"6":{"position":[[467,14],[482,14],[497,14]]},"26":{"position":[[820,14],[835,14],[850,14],[878,14],[951,14],[1024,14]]}}}],["1.70000",{"_index":453,"t":{"20":{"position":[[424,7]]}}}],["1.7800",{"_index":221,"t":{"12":{"position":[[684,6],[691,6],[705,6],[719,6],[733,6],[740,6]]}}}],["10",{"_index":34,"t":{"4":{"position":[[187,2]]},"6":{"position":[[67,3]]},"12":{"position":[[1369,2]]},"18":{"position":[[232,2],[274,2]]},"20":{"position":[[910,2]]},"22":{"position":[[195,2]]},"26":{"position":[[2136,2]]}}}],["10.0",{"_index":396,"t":{"18":{"position":[[216,4]]},"24":{"position":[[2800,4],[2805,4]]}}}],["100",{"_index":229,"t":{"12":{"position":[[979,3]]},"26":{"position":[[1503,3]]}}}],["11",{"_index":478,"t":{"20":{"position":[[987,2]]}}}],["12",{"_index":286,"t":{"12":{"position":[[2281,2],[2284,2],[2287,2],[2423,2]]},"20":{"position":[[1062,2]]},"26":{"position":[[2323,2]]}}}],["12fa",{"_index":758,"t":{"34":{"position":[[1308,4]]}}}],["13",{"_index":484,"t":{"20":{"position":[[1236,2]]}}}],["15",{"_index":112,"t":{"4":{"position":[[1502,2]]},"6":{"position":[[1379,2]]},"8":{"position":[[1386,2]]},"26":{"position":[[1872,2]]}}}],["150.0",{"_index":228,"t":{"12":{"position":[[942,5]]},"24":{"position":[[1686,5]]}}}],["160.0",{"_index":589,"t":{"26":{"position":[[1466,5]]}}}],["1:simplified(dudarev)|2:gener",{"_index":550,"t":{"24":{"position":[[1422,32]]}}}],["1d",{"_index":530,"t":{"24":{"position":[[608,2],[659,2],[735,2],[786,2]]}}}],["1f",{"_index":532,"t":{"24":{"position":[[622,2],[749,2]]}}}],["1p",{"_index":528,"t":{"24":{"position":[[594,2],[645,2],[721,2],[772,2]]}}}],["1s",{"_index":526,"t":{"24":{"position":[[580,2],[631,2],[707,2],[758,2]]}}}],["2",{"_index":54,"t":{"4":{"position":[[449,1],[596,1]]},"6":{"position":[[65,1],[315,1],[462,1]]},"8":{"position":[[394,1],[541,1]]},"12":{"position":[[310,2],[463,1],[570,1],[2114,1]]},"20":{"position":[[420,1],[551,1]]},"24":{"position":[[443,1],[936,1],[1418,1]]},"26":{"position":[[337,2],[641,1]]}}}],["2.0",{"_index":61,"t":{"4":{"position":[[588,3],[592,3],[646,3],[650,3]]},"6":{"position":[[454,3],[458,3],[512,3],[516,3]]},"8":{"position":[[533,3],[537,3],[573,3],[577,3]]},"12":{"position":[[562,3],[566,3],[592,3],[596,3]]},"26":{"position":[[633,3],[637,3],[691,3],[695,3],[749,3],[753,3],[807,3],[811,3],[865,3],[869,3],[923,3],[927,3],[981,3],[985,3],[1039,3],[1043,3]]}}}],["2.715000000000",{"_index":65,"t":{"4":{"position":[[765,14],[780,14],[795,14],[825,14],[840,14],[855,14]]},"6":{"position":[[631,14],[646,14],[661,14],[691,14],[706,14],[721,14]]},"26":{"position":[[661,14],[676,14],[704,14],[734,14],[762,14],[777,14]]}}}],["20",{"_index":284,"t":{"12":{"position":[[2265,2],[2268,2]]},"24":{"position":[[2823,2],[2826,2]]},"26":{"position":[[2038,2]]}}}],["20.0",{"_index":283,"t":{"12":{"position":[[2247,4]]}}}],["200",{"_index":84,"t":{"4":{"position":[[1139,3]]},"6":{"position":[[998,3]]},"8":{"position":[[1023,3]]},"24":{"position":[[1723,3]]}}}],["2023.1",{"_index":720,"t":{"34":{"position":[[49,6]]}}}],["22.04",{"_index":790,"t":{"34":{"position":[[2995,5]]},"36":{"position":[[231,5]]}}}],["25",{"_index":262,"t":{"12":{"position":[[1850,2],[1881,2],[1912,2],[1943,2],[1974,2]]},"24":{"position":[[2545,2]]}}}],["25.0",{"_index":282,"t":{"12":{"position":[[2242,4]]}}}],["2546",{"_index":764,"t":{"34":{"position":[[1682,4]]}}}],["2d",{"_index":531,"t":{"24":{"position":[[615,2],[742,2]]}}}],["2p",{"_index":529,"t":{"24":{"position":[[601,2],[652,2],[728,2],[779,2]]}}}],["2s",{"_index":527,"t":{"24":{"position":[[587,2],[638,2],[714,2],[765,2]]}}}],["3",{"_index":210,"t":{"12":{"position":[[273,2]]},"20":{"position":[[566,1]]},"24":{"position":[[307,2],[344,2],[973,1]]},"26":{"position":[[300,2],[699,1]]}}}],["3.0",{"_index":454,"t":{"20":{"position":[[448,3],[452,3]]},"24":{"position":[[993,3],[997,3],[1033,3],[1037,3]]}}}],["3.56",{"_index":254,"t":{"12":{"position":[[1671,4],[1691,4],[1711,4]]}}}],["3.9.9",{"_index":631,"t":{"30":{"position":[[185,5]]}}}],["3.94955",{"_index":537,"t":{"24":{"position":[[941,7],[949,7],[977,7],[1009,7],[1017,7],[1025,7],[1136,7],[1144,7],[1152,7],[1168,7],[1176,7],[1184,7]]}}}],["30",{"_index":401,"t":{"18":{"position":[[308,2]]},"26":{"position":[[2087,2],[2185,2]]}}}],["300.0",{"_index":78,"t":{"4":{"position":[[1057,5]]},"6":{"position":[[923,5]]},"8":{"position":[[948,5]]},"12":{"position":[[901,5]]},"24":{"position":[[1645,5]]},"26":{"position":[[1425,5]]}}}],["4",{"_index":126,"t":{"4":{"position":[[1653,1]]},"6":{"position":[[1528,1]]},"8":{"position":[[1535,1]]},"12":{"position":[[1572,1]]},"18":{"position":[[329,1]]},"20":{"position":[[581,1]]},"24":{"position":[[831,1],[1005,1],[2318,1],[2335,1]]},"26":{"position":[[757,1],[2024,1]]},"38":{"position":[[83,1]]}}}],["4.0",{"_index":329,"t":{"16":{"position":[[59,3]]}}}],["4.072500000000",{"_index":587,"t":{"26":{"position":[[893,14],[908,14],[936,14],[966,14],[994,14],[1009,14]]}}}],["418a",{"_index":759,"t":{"34":{"position":[[1313,4]]}}}],["4305",{"_index":771,"t":{"34":{"position":[[2061,4]]}}}],["45.0",{"_index":452,"t":{"20":{"position":[[397,4],[406,4],[456,4],[465,4]]}}}],["47b0",{"_index":737,"t":{"34":{"position":[[450,4]]}}}],["48a0",{"_index":752,"t":{"34":{"position":[[915,4]]}}}],["4b36",{"_index":765,"t":{"34":{"position":[[1687,4]]}}}],["4x4x4",{"_index":95,"t":{"4":{"position":[[1293,5]]},"6":{"position":[[1170,5]]},"8":{"position":[[1177,5]]},"24":{"position":[[1815,5]]}}}],["5",{"_index":35,"t":{"4":{"position":[[190,1],[1279,1],[1281,1],[1283,1],[1539,1]]},"6":{"position":[[1416,1]]},"8":{"position":[[63,1],[1423,1]]},"12":{"position":[[1336,1],[1555,1],[1836,1]]},"20":{"position":[[596,1]]},"24":{"position":[[2058,1]]},"26":{"position":[[815,1],[1909,1]]}}}],["5.0",{"_index":451,"t":{"20":{"position":[[393,3]]},"24":{"position":[[611,3]]}}}],["5.430000000000",{"_index":588,"t":{"26":{"position":[[1143,14],[1203,14],[1263,14]]}}}],["50",{"_index":36,"t":{"4":{"position":[[192,3]]},"6":{"position":[[964,2]]},"8":{"position":[[989,2]]}}}],["500e",{"_index":770,"t":{"34":{"position":[[2056,4]]}}}],["6",{"_index":120,"t":{"4":{"position":[[1589,1]]},"6":{"position":[[1466,1]]},"8":{"position":[[69,2],[1473,1]]},"12":{"position":[[1387,1]]},"20":{"position":[[611,1]]},"24":{"position":[[1801,1],[1803,1],[1805,1],[2094,1],[2144,1]]},"26":{"position":[[873,1],[1959,1]]}}}],["6.0",{"_index":399,"t":{"18":{"position":[[259,3]]}}}],["6.5",{"_index":536,"t":{"24":{"position":[[928,3],[961,3]]}}}],["63df",{"_index":751,"t":{"34":{"position":[[910,4]]}}}],["7",{"_index":231,"t":{"12":{"position":[[1054,1],[1056,1],[1058,1],[1300,1]]},"20":{"position":[[644,1]]},"24":{"position":[[2127,1]]},"26":{"position":[[931,1],[1643,1],[1645,1],[1647,1]]}}}],["7.89910",{"_index":538,"t":{"24":{"position":[[1128,7],[1160,7],[1192,7]]}}}],["8",{"_index":193,"t":{"8":{"position":[[1163,1],[1165,1],[1167,1]]},"20":{"position":[[679,1]]},"26":{"position":[[494,1],[989,1],[1942,1]]}}}],["8.0",{"_index":450,"t":{"20":{"position":[[389,3]]}}}],["8469",{"_index":753,"t":{"34":{"position":[[920,4]]}}}],["8th",{"_index":473,"t":{"20":{"position":[[826,3]]}}}],["9",{"_index":118,"t":{"4":{"position":[[1572,1]]},"6":{"position":[[1449,1]]},"8":{"position":[[1456,1]]},"20":{"position":[[748,1]]},"24":{"position":[[2839,1],[2841,1],[2843,1]]}}}],["9.5",{"_index":535,"t":{"24":{"position":[[924,3],[965,3]]}}}],["9th",{"_index":474,"t":{"20":{"position":[[834,3]]}}}],["_",{"_index":805,"t":{"34":{"position":[[3375,2]]},"36":{"position":[[611,2]]}}}],["a89b",{"_index":772,"t":{"34":{"position":[[2066,4]]}}}],["aa",{"_index":199,"t":{"8":{"position":[[1795,10]]}}}],["accept",{"_index":749,"t":{"34":{"position":[[656,6],[777,6],[1058,6],[1177,6],[1444,6],[1557,6],[1818,6],[1931,6],[2184,6],[2293,6]]}}}],["accord",{"_index":668,"t":{"32":{"position":[[291,9]]}}}],["adapt",{"_index":349,"t":{"16":{"position":[[375,5]]}}}],["add",{"_index":713,"t":{"32":{"position":[[1689,3]]}}}],["adjust",{"_index":612,"t":{"28":{"position":[[275,6]]}}}],["alat",{"_index":182,"t":{"8":{"position":[[50,4],[1656,5]]}}}],["alat2",{"_index":192,"t":{"8":{"position":[[692,8],[701,8],[710,8],[734,8],[743,8],[752,8]]}}}],["alat2=$(echo",{"_index":184,"t":{"8":{"position":[[75,12]]}}}],["alat4",{"_index":191,"t":{"8":{"position":[[546,8],[555,8],[564,8]]}}}],["alat4=$(echo",{"_index":187,"t":{"8":{"position":[[114,12]]}}}],["alreadi",{"_index":651,"t":{"32":{"position":[[7,7]]}}}],["altern",{"_index":837,"t":{"36":{"position":[[0,14]]}}}],["ang",{"_index":56,"t":{"4":{"position":[[484,3],[706,3]]},"6":{"position":[[350,3],[572,3]]},"8":{"position":[[429,3],[633,3]]},"12":{"position":[[498,3],[652,3]]},"26":{"position":[[529,3],[1099,3]]}}}],["angl",{"_index":467,"t":{"20":{"position":[[687,6],[756,6],[923,6],[1000,6]]}}}],["ang|au",{"_index":57,"t":{"4":{"position":[[490,6],[712,6]]},"6":{"position":[[356,6],[578,6]]},"8":{"position":[[435,6],[639,6]]},"12":{"position":[[504,6],[658,6]]},"24":{"position":[[871,6],[1102,6]]},"26":{"position":[[535,6],[1105,6]]}}}],["appli",{"_index":435,"t":{"20":{"position":[[94,7],[1206,8]]}}}],["appropri",{"_index":360,"t":{"16":{"position":[[520,11]]}}}],["apt",{"_index":729,"t":{"34":{"position":[[289,3],[305,3]]},"36":{"position":[[619,3],[638,3],[658,3],[1393,3]]}}}],["architectur",{"_index":627,"t":{"30":{"position":[[116,12]]}}}],["argument",{"_index":875,"t":{"36":{"position":[[1528,8],[1877,8]]}}}],["article’",{"_index":335,"t":{"16":{"position":[[149,9]]}}}],["ask",{"_index":310,"t":{"14":{"position":[[48,3]]}}}],["atom",{"_index":214,"t":{"12":{"position":[[329,6],[444,5]]},"24":{"position":[[411,6],[810,5]]},"26":{"position":[[356,6],[475,5]]}}}],["atoms.numb",{"_index":53,"t":{"4":{"position":[[436,12]]},"6":{"position":[[302,12]]},"8":{"position":[[381,12]]},"12":{"position":[[450,12]]},"24":{"position":[[818,12]]},"26":{"position":[[481,12]]}}}],["atoms.speciesandcoordin",{"_index":58,"t":{"4":{"position":[[497,28],[654,28]]},"6":{"position":[[363,28],[520,28]]},"8":{"position":[[442,28],[581,28]]},"12":{"position":[[511,28],[600,28]]},"20":{"position":[[320,28],[479,28]]},"24":{"position":[[878,28],[1045,28],[3147,28]]},"26":{"position":[[542,28],[1047,28]]}}}],["atoms.speciesandcoordinates.unit",{"_index":55,"t":{"4":{"position":[[451,32]]},"6":{"position":[[317,32]]},"8":{"position":[[396,32]]},"12":{"position":[[465,32]]},"24":{"position":[[833,32]]},"26":{"position":[[496,32]]}}}],["atoms.unitvector",{"_index":64,"t":{"4":{"position":[[719,18],[885,18]]},"6":{"position":[[585,18],[751,18]]},"8":{"position":[[646,18],[776,18]]},"12":{"position":[[665,18],[747,18]]},"24":{"position":[[1109,18],[1200,18]]},"26":{"position":[[1112,18],[1278,18]]}}}],["atoms.unitvectors.unit",{"_index":63,"t":{"4":{"position":[[683,22]]},"6":{"position":[[549,22]]},"8":{"position":[[610,22]]},"12":{"position":[[629,22]]},"24":{"position":[[1074,22]]},"26":{"position":[[1076,22]]}}}],["attribut",{"_index":328,"t":{"16":{"position":[[47,11],[492,11]]}}}],["au",{"_index":534,"t":{"24":{"position":[[866,2],[1097,2]]}}}],["autoconf",{"_index":732,"t":{"34":{"position":[[344,8]]},"36":{"position":[[699,8]]}}}],["avail",{"_index":628,"t":{"30":{"position":[[133,9]]}}}],["b",{"_index":487,"t":{"20":{"position":[[1372,3]]}}}],["b3dd4d597466/l_tbb_oneapi_p_2021.9.0.43484_offline.sh",{"_index":761,"t":{"34":{"position":[[1323,53]]}}}],["b61b",{"_index":760,"t":{"34":{"position":[[1318,4]]}}}],["b7e1",{"_index":738,"t":{"34":{"position":[[455,4]]}}}],["b97b",{"_index":766,"t":{"34":{"position":[[1692,4]]}}}],["background",{"_index":617,"t":{"28":{"position":[[394,10]]}}}],["band",{"_index":87,"t":{"4":{"position":[[1177,4]]},"6":{"position":[[1036,4]]},"8":{"position":[[1061,4]]},"12":{"position":[[1017,4],[1591,4]]},"18":{"position":[[816,4]]},"24":{"position":[[1761,4],[2354,4]]},"26":{"position":[[1541,4]]}}}],["band.dispers",{"_index":252,"t":{"12":{"position":[[1609,15]]},"24":{"position":[[2390,15]]},"26":{"position":[[1971,15]]}}}],["band.kpath",{"_index":261,"t":{"12":{"position":[[1838,11],[2005,11]]},"24":{"position":[[2533,11],[2576,11]]},"26":{"position":[[2026,11],[2234,11]]}}}],["band.kpath.unitcel",{"_index":253,"t":{"12":{"position":[[1650,20],[1716,20],[1742,20]]},"24":{"position":[[2437,20]]}}}],["band.nkpath",{"_index":260,"t":{"12":{"position":[[1824,11]]},"24":{"position":[[2519,11]]},"26":{"position":[[2012,11]]}}}],["bandgnu13",{"_index":301,"t":{"12":{"position":[[2525,9]]},"26":{"position":[[2527,9]]},"32":{"position":[[1638,9],[1651,9]]},"34":{"position":[[4742,9],[4755,9]]},"36":{"position":[[2179,9],[2192,9]]}}}],["bandgnu13.c",{"_index":707,"t":{"32":{"position":[[1508,11],[1619,11]]},"34":{"position":[[4723,11]]},"36":{"position":[[2160,11]]}}}],["bandstructur",{"_index":202,"t":{"12":{"position":[[16,13],[2482,13],[2573,13]]},"18":{"position":[[69,14]]},"26":{"position":[[27,13],[2484,13],[2575,13]]}}}],["bash",{"_index":786,"t":{"34":{"position":[[2939,4],[2955,4]]},"36":{"position":[[177,4],[193,4]]}}}],["bashrc",{"_index":716,"t":{"32":{"position":[[1725,8]]}}}],["basi",{"_index":161,"t":{"4":{"position":[[2251,5],[2463,5]]},"40":{"position":[[622,5]]}}}],["bc",{"_index":186,"t":{"8":{"position":[[110,3],[149,3]]}}}],["bc58d5482ebf/l_mpi_oneapi_p_2021.9.0.43482_offline.sh",{"_index":767,"t":{"34":{"position":[[1697,53]]}}}],["bd5b42bfd9f8/l_onemkl_p_2023.1.0.46342_offline.sh",{"_index":773,"t":{"34":{"position":[[2071,49]]}}}],["below",{"_index":718,"t":{"34":{"position":[[12,5]]}}}],["bi2se3",{"_index":502,"t":{"22":{"position":[[84,7]]}}}],["bin/bash",{"_index":723,"t":{"34":{"position":[[133,11],[2867,11]]},"36":{"position":[[105,11]]},"40":{"position":[[69,11]]}}}],["bin/sh",{"_index":31,"t":{"4":{"position":[[146,9]]},"6":{"position":[[25,9]]},"8":{"position":[[24,9]]}}}],["black",{"_index":619,"t":{"28":{"position":[[416,5]]}}}],["both",{"_index":503,"t":{"22":{"position":[[95,4]]}}}],["bottom",{"_index":426,"t":{"18":{"position":[[843,6]]}}}],["bourn",{"_index":785,"t":{"34":{"position":[[2916,6]]},"36":{"position":[[154,6]]}}}],["build",{"_index":352,"t":{"16":{"position":[[405,5]]},"32":{"position":[[1408,5]]},"36":{"position":[[710,5]]},"40":{"position":[[714,5]]}}}],["build_dir",{"_index":727,"t":{"34":{"position":[[271,12],[3356,12],[4906,12]]},"36":{"position":[[592,12],[2333,12]]}}}],["build_dir=/tmp",{"_index":726,"t":{"34":{"position":[[253,14]]}}}],["build_dir=/tmp/_build_$(d",{"_index":802,"t":{"34":{"position":[[3293,28]]},"36":{"position":[[529,28]]}}}],["build_dir}/openmx${minor_v",{"_index":830,"t":{"34":{"position":[[4850,33]]},"36":{"position":[[2277,33]]}}}],["build_dir}/openmx${minor_ver}/source/makefil",{"_index":817,"t":{"34":{"position":[[4080,47],[4252,47],[4376,47],[4613,47]]},"36":{"position":[[1698,47],[1770,47],[1906,47],[2051,47]]}}}],["bulk",{"_index":498,"t":{"22":{"position":[[20,4]]}}}],["c",{"_index":216,"t":{"12":{"position":[[391,1],[542,1],[572,1]]},"20":{"position":[[1463,3]]}}}],["c4573e37bd3e/l_dpcpp",{"_index":739,"t":{"34":{"position":[[460,20]]}}}],["c5.0",{"_index":217,"t":{"12":{"position":[[393,4]]}}}],["c667",{"_index":736,"t":{"34":{"position":[[445,4]]}}}],["c_ca19",{"_index":218,"t":{"12":{"position":[[405,6]]}}}],["ca",{"_index":540,"t":{"24":{"position":[[1264,2]]},"36":{"position":[[728,2]]}}}],["calcul",{"_index":9,"t":{"2":{"position":[[96,11]]},"4":{"position":[[76,12],[1610,12]]},"6":{"position":[[1487,12]]},"8":{"position":[[1494,12]]},"12":{"position":[[30,11],[2361,11]]},"18":{"position":[[625,12],[800,11]]},"20":{"position":[[39,12],[119,13]]},"22":{"position":[[183,11]]},"24":{"position":[[8,9],[3014,13]]},"26":{"position":[[13,9],[86,12],[2261,11],[2368,11]]},"28":{"position":[[39,13]]},"34":{"position":[[4931,13]]},"36":{"position":[[2358,13]]}}}],["case",{"_index":411,"t":{"18":{"position":[[602,4]]},"22":{"position":[[100,5],[170,4]]}}}],["cat",{"_index":37,"t":{"4":{"position":[[199,3]]},"6":{"position":[[74,3]]},"8":{"position":[[153,3]]},"40":{"position":[[260,3]]}}}],["ca|gga",{"_index":541,"t":{"24":{"position":[[1278,6]]}}}],["ca|lsda",{"_index":70,"t":{"4":{"position":[[934,7]]},"6":{"position":[[800,7]]},"8":{"position":[[825,7]]},"12":{"position":[[819,7]]},"26":{"position":[[1354,7]]}}}],["cc",{"_index":665,"t":{"32":{"position":[[269,3],[379,2],[1056,2]]},"34":{"position":[[2485,2],[3675,2]]},"36":{"position":[[1445,2]]}}}],["cd",{"_index":650,"t":{"30":{"position":[[450,2]]},"34":{"position":[[268,2],[2340,2],[3372,2],[3498,2],[4834,2],[4993,2]]},"36":{"position":[[608,2],[1215,2],[2420,2],[2514,2]]},"38":{"position":[[54,2]]},"40":{"position":[[235,2]]}}}],["certain",{"_index":29,"t":{"4":{"position":[[103,7]]},"40":{"position":[[578,7]]}}}],["certif",{"_index":843,"t":{"36":{"position":[[731,12]]}}}],["chang",{"_index":365,"t":{"16":{"position":[[587,7]]},"28":{"position":[[383,6]]}}}],["charg",{"_index":476,"t":{"20":{"position":[[890,6]]}}}],["check",{"_index":2,"t":{"2":{"position":[[19,5]]},"24":{"position":[[138,6]]},"32":{"position":[[156,5]]}}}],["choic",{"_index":305,"t":{"12":{"position":[[2633,7]]},"26":{"position":[[2626,7]]}}}],["choos",{"_index":319,"t":{"14":{"position":[[263,6]]},"40":{"position":[[571,6]]}}}],["cluster",{"_index":635,"t":{"30":{"position":[[209,9]]},"32":{"position":[[782,9]]},"40":{"position":[[44,8]]}}}],["code",{"_index":637,"t":{"30":{"position":[[234,5]]}}}],["col",{"_index":455,"t":{"20":{"position":[[508,3]]}}}],["colinear",{"_index":602,"t":{"28":{"position":[[21,8]]}}}],["collinear",{"_index":437,"t":{"20":{"position":[[109,9],[875,9]]}}}],["color",{"_index":618,"t":{"28":{"position":[[405,5]]}}}],["column",{"_index":318,"t":{"14":{"position":[[206,8]]},"24":{"position":[[3137,6]]}}}],["command",{"_index":792,"t":{"34":{"position":[[3017,7]]},"36":{"position":[[253,7]]}}}],["commerci",{"_index":356,"t":{"16":{"position":[[451,13]]}}}],["common",{"_index":327,"t":{"16":{"position":[[39,7],[168,7]]}}}],["compar",{"_index":497,"t":{"22":{"position":[[8,7]]},"24":{"position":[[3249,7]]},"38":{"position":[[111,7]]}}}],["compat",{"_index":784,"t":{"34":{"position":[[2900,10]]},"36":{"position":[[138,10]]}}}],["compil",{"_index":703,"t":{"32":{"position":[[1396,7],[1457,7],[1582,8]]}}}],["compiler_p_2023.1.0.46347_offline.sh",{"_index":741,"t":{"34":{"position":[[485,36],[600,36],[721,36],[799,36]]}}}],["compiler_p_2023.1.0.46348_offline.sh",{"_index":755,"t":{"34":{"position":[[948,36],[1002,36],[1121,36],[1197,36]]}}}],["compon",{"_index":443,"t":{"20":{"position":[[240,9]]},"34":{"position":[[192,10]]}}}],["configur",{"_index":572,"t":{"24":{"position":[[2975,13]]},"34":{"position":[[2429,14]]},"40":{"position":[[628,14]]}}}],["consid",{"_index":504,"t":{"22":{"position":[[109,8]]},"24":{"position":[[3296,11]]}}}],["constant",{"_index":17,"t":{"2":{"position":[[161,8]]}}}],["constraint",{"_index":480,"t":{"20":{"position":[[1080,10],[1192,10],[1224,11]]},"24":{"position":[[3469,10]]}}}],["consult",{"_index":914,"t":{"40":{"position":[[656,7]]}}}],["contain",{"_index":317,"t":{"14":{"position":[[163,7]]},"40":{"position":[[777,8]]}}}],["contribut",{"_index":390,"t":{"18":{"position":[[48,13],[551,13]]}}}],["converg",{"_index":3,"t":{"2":{"position":[[29,11]]},"4":{"position":[[2367,8]]},"24":{"position":[[3368,12]]},"26":{"position":[[2412,11]]}}}],["coordin",{"_index":460,"t":{"20":{"position":[[570,10],[585,10],[600,10]]}}}],["copi",{"_index":345,"t":{"16":{"position":[[315,4],[956,4]]}}}],["correct",{"_index":493,"t":{"20":{"position":[[1451,11]]}}}],["correl",{"_index":576,"t":{"24":{"position":[[3319,12]]}}}],["coupl",{"_index":506,"t":{"22":{"position":[[157,9]]}}}],["cp",{"_index":712,"t":{"32":{"position":[[1648,2]]},"34":{"position":[[4752,2],[4844,2]]},"36":{"position":[[2189,2],[2271,2]]}}}],["cpp",{"_index":740,"t":{"34":{"position":[[481,3],[596,3],[717,3],[795,3]]}}}],["cpu",{"_index":885,"t":{"38":{"position":[[119,3]]}}}],["creat",{"_index":24,"t":{"4":{"position":[[49,6]]}}}],["creativ",{"_index":326,"t":{"16":{"position":[[30,8],[159,8]]}}}],["credit",{"_index":361,"t":{"16":{"position":[[532,7]]}}}],["current",{"_index":688,"t":{"32":{"position":[[684,9]]}}}],["custom",{"_index":742,"t":{"34":{"position":[[528,6]]}}}],["cutoff",{"_index":12,"t":{"2":{"position":[[129,7]]},"4":{"position":[[172,6],[1098,9],[1828,6],[2212,6],[2425,6]]}}}],["cwd",{"_index":775,"t":{"34":{"position":[[2343,6],[4837,6]]},"36":{"position":[[2517,6]]}}}],["cwd=${pwd",{"_index":725,"t":{"34":{"position":[[242,10],[3339,10]]},"36":{"position":[[575,10]]}}}],["d",{"_index":825,"t":{"34":{"position":[[4782,1]]},"36":{"position":[[2219,1]]}}}],["data",{"_index":299,"t":{"12":{"position":[[2496,4]]},"26":{"position":[[2498,4]]}}}],["data.path",{"_index":42,"t":{"4":{"position":[[261,9]]},"6":{"position":[[134,9]]},"8":{"position":[[213,9]]},"12":{"position":[[192,9]]},"24":{"position":[[347,9]]},"26":{"position":[[219,9]]}}}],["dc|gdc|cluster|band",{"_index":230,"t":{"12":{"position":[[1024,19]]}}}],["decompos",{"_index":388,"t":{"18":{"position":[[15,9],[711,10]]}}}],["default",{"_index":205,"t":{"12":{"position":[[161,10],[2254,7],[2292,7]]},"18":{"position":[[223,8],[265,8]]},"24":{"position":[[247,10],[2812,7],[2847,7]]},"26":{"position":[[188,10]]}}}],["default=0.001",{"_index":107,"t":{"4":{"position":[[1426,13]]},"6":{"position":[[1303,13]]},"8":{"position":[[1310,13]]},"12":{"position":[[1224,13]]},"24":{"position":[[1945,13]]},"26":{"position":[[1796,13]]}}}],["default=0.30",{"_index":104,"t":{"4":{"position":[[1383,12]]},"6":{"position":[[1260,12]]},"8":{"position":[[1267,12]]},"12":{"position":[[1181,12]]},"24":{"position":[[1903,12]]},"26":{"position":[[1753,12]]}}}],["default=0.40",{"_index":110,"t":{"4":{"position":[[1470,12]]},"6":{"position":[[1347,12]]},"8":{"position":[[1354,12]]},"12":{"position":[[1268,12]]},"24":{"position":[[1988,12]]},"26":{"position":[[1840,12]]}}}],["default=0.5",{"_index":247,"t":{"12":{"position":[[1516,11]]},"24":{"position":[[2279,11]]}}}],["default=0.625",{"_index":557,"t":{"24":{"position":[[1543,13]]}}}],["default=1",{"_index":209,"t":{"12":{"position":[[260,9],[297,9],[1490,9],[2118,9]]},"24":{"position":[[294,9],[331,9],[1455,9],[2250,9],[2640,9],[2664,9],[2689,9]]},"26":{"position":[[287,9],[324,9]]}}}],["default=1.0",{"_index":119,"t":{"4":{"position":[[1576,12]]},"6":{"position":[[1453,12]]},"8":{"position":[[1460,12]]},"12":{"position":[[1374,12],[1559,12]]},"24":{"position":[[2131,12],[2322,12]]},"26":{"position":[[1946,12]]}}}],["default=1.00",{"_index":564,"t":{"24":{"position":[[2026,12]]}}}],["default=150",{"_index":81,"t":{"4":{"position":[[1110,11]]},"6":{"position":[[969,11]]},"8":{"position":[[994,11]]},"12":{"position":[[950,11]]},"24":{"position":[[1694,11]]},"26":{"position":[[1474,11]]}}}],["default=2",{"_index":273,"t":{"12":{"position":[[2069,9],[2093,9]]}}}],["default=300",{"_index":79,"t":{"4":{"position":[[1065,11]]},"6":{"position":[[931,11]]},"8":{"position":[[956,11]]},"12":{"position":[[909,11]]},"24":{"position":[[1653,11]]},"26":{"position":[[1433,11]]}}}],["default=40",{"_index":85,"t":{"4":{"position":[[1145,10]]},"6":{"position":[[1004,10]]},"8":{"position":[[1029,10]]},"12":{"position":[[985,10]]},"24":{"position":[[1729,10]]},"26":{"position":[[1509,10]]}}}],["default=5",{"_index":113,"t":{"4":{"position":[[1507,9]]},"6":{"position":[[1384,9]]},"8":{"position":[[1391,9]]},"12":{"position":[[1304,9]]},"24":{"position":[[2062,9]]},"26":{"position":[[1877,9]]}}}],["default=6",{"_index":115,"t":{"4":{"position":[[1543,9]]},"6":{"position":[[1420,9]]},"8":{"position":[[1427,9]]},"12":{"position":[[1340,9]]},"24":{"position":[[2098,9]]},"26":{"position":[[1913,9]]}}}],["default=dstegr",{"_index":92,"t":{"4":{"position":[[1254,14]]},"6":{"position":[[1113,14]]},"8":{"position":[[1138,14]]},"26":{"position":[[1618,14]]}}}],["default=du",{"_index":548,"t":{"24":{"position":[[1391,12]]}}}],["default=off",{"_index":76,"t":{"4":{"position":[[1019,11]]},"6":{"position":[[885,11]]},"8":{"position":[[910,11]]},"12":{"position":[[1638,11],[2218,11]]},"18":{"position":[[182,11]]},"20":{"position":[[1525,11]]},"24":{"position":[[1331,11],[1574,11],[2420,11],[2776,11],[2938,11]]},"26":{"position":[[2000,11]]}}}],["default=sfl",{"_index":554,"t":{"24":{"position":[[1505,12]]}}}],["definit",{"_index":213,"t":{"12":{"position":[[315,10]]},"24":{"position":[[397,10]]},"26":{"position":[[342,10]]}}}],["definition.of.atomic.speci",{"_index":48,"t":{"4":{"position":[[351,29],[406,29]]},"6":{"position":[[217,29],[272,29]]},"8":{"position":[[296,29],[351,29]]},"12":{"position":[[361,29],[412,29]]},"24":{"position":[[445,29],[524,29]]},"26":{"position":[[388,29],[443,29]]}}}],["densiti",{"_index":15,"t":{"2":{"position":[[144,8]]},"14":{"position":[[289,7]]},"24":{"position":[[22,7],[3261,7]]}}}],["depend",{"_index":489,"t":{"20":{"position":[[1384,9]]},"30":{"position":[[94,6]]}}}],["descript",{"_index":456,"t":{"20":{"position":[[512,11]]}}}],["detail",{"_index":428,"t":{"18":{"position":[[868,8]]},"24":{"position":[[3499,7]]},"30":{"position":[[39,8]]},"40":{"position":[[535,8]]}}}],["dev",{"_index":847,"t":{"36":{"position":[[780,3],[803,3],[831,3],[848,3],[875,3],[889,3],[1428,4]]}}}],["dft+u",{"_index":542,"t":{"24":{"position":[[1291,5]]}}}],["diamond",{"_index":206,"t":{"12":{"position":[[184,7]]}}}],["diamond.band",{"_index":300,"t":{"12":{"position":[[2506,12],[2535,12]]}}}],["diamond.dos.tetrahedron",{"_index":316,"t":{"14":{"position":[[134,23]]}}}],["diamond.dos.v",{"_index":308,"t":{"14":{"position":[[8,15]]}}}],["diamond.dos.vec",{"_index":309,"t":{"14":{"position":[[24,15]]}}}],["diamond.gnuband",{"_index":306,"t":{"12":{"position":[[2649,15]]}}}],["diamond.in",{"_index":294,"t":{"12":{"position":[[2433,10]]}}}],["diamond.out",{"_index":295,"t":{"12":{"position":[[2446,11]]}}}],["difficulti",{"_index":578,"t":{"24":{"position":[[3348,10]]}}}],["dii",{"_index":559,"t":{"24":{"position":[[1841,4]]}}}],["diish",{"_index":580,"t":{"24":{"position":[[3415,5]]}}}],["diisk",{"_index":98,"t":{"4":{"position":[[1319,5]]},"6":{"position":[[1196,5]]},"8":{"position":[[1203,5]]},"12":{"position":[[1101,5],[1145,5]]},"26":{"position":[[1689,5]]}}}],["diis|gr",{"_index":100,"t":{"4":{"position":[[1338,7]]},"6":{"position":[[1215,7]]},"8":{"position":[[1222,7]]},"12":{"position":[[1120,7]]},"24":{"position":[[1859,7]]},"26":{"position":[[1708,7]]}}}],["dir",{"_index":743,"t":{"34":{"position":[[555,3],[673,3],[1075,3],[1461,3],[1835,3],[2201,3]]}}}],["directori",{"_index":516,"t":{"24":{"position":[[150,9]]},"28":{"position":[[110,10]]},"32":{"position":[[1534,10]]},"40":{"position":[[741,9]]}}}],["dispers",{"_index":251,"t":{"12":{"position":[[1596,10]]},"24":{"position":[[2359,10]]}}}],["display",{"_index":609,"t":{"28":{"position":[[227,7]]}}}],["distribut",{"_index":477,"t":{"20":{"position":[[897,12]]}}}],["div",{"_index":700,"t":{"32":{"position":[[1092,3],[1190,3]]},"34":{"position":[[2521,3],[2619,3],[3711,3],[3811,3],[4187,3],[4361,3]]}}}],["dn",{"_index":415,"t":{"18":{"position":[[676,4]]}}}],["do",{"_index":278,"t":{"12":{"position":[[2178,3]]},"14":{"position":[[183,3],[202,3]]},"24":{"position":[[2735,3]]}}}],["document",{"_index":626,"t":{"30":{"position":[[48,15]]}}}],["done",{"_index":132,"t":{"4":{"position":[[1775,4]]},"6":{"position":[[1644,4]]},"8":{"position":[[1651,4]]}}}],["dos.erang",{"_index":281,"t":{"12":{"position":[[2230,10]]},"24":{"position":[[2788,10]]}}}],["dos.fileout",{"_index":280,"t":{"12":{"position":[[2193,11]]},"24":{"position":[[2750,11]]}}}],["dos.kgrid",{"_index":285,"t":{"12":{"position":[[2271,9]]},"24":{"position":[[2829,9]]}}}],["dosmain",{"_index":307,"t":{"14":{"position":[[0,7],[233,7]]},"32":{"position":[[1469,7],[1491,7]]},"34":{"position":[[4666,7]]},"36":{"position":[[2104,7]]}}}],["down",{"_index":465,"t":{"20":{"position":[[669,4]]}}}],["download",{"_index":719,"t":{"34":{"position":[[28,8]]}}}],["download.intel.com/akdlm/irc_nas/150e0430",{"_index":750,"t":{"34":{"position":[[868,41]]}}}],["download.intel.com/akdlm/irc_nas/718d6f8f",{"_index":763,"t":{"34":{"position":[[1640,41]]}}}],["download.intel.com/akdlm/irc_nas/7dcd261b",{"_index":757,"t":{"34":{"position":[[1266,41]]}}}],["download.intel.com/akdlm/irc_nas/89283df8",{"_index":735,"t":{"34":{"position":[[403,41]]}}}],["download.intel.com/akdlm/irc_nas/cd17b7f",{"_index":769,"t":{"34":{"position":[[2014,41]]}}}],["download_url",{"_index":806,"t":{"34":{"position":[[3419,15]]},"36":{"position":[[1136,15]]}}}],["download_url=\"https://www.openmx",{"_index":798,"t":{"34":{"position":[[3160,32]]},"36":{"position":[[396,32]]}}}],["dpkg",{"_index":869,"t":{"36":{"position":[[1411,4]]}}}],["dstegr|dstedc|dstevx",{"_index":91,"t":{"4":{"position":[[1232,21]]},"6":{"position":[[1091,21]]},"8":{"position":[[1116,21]]},"26":{"position":[[1596,21]]}}}],["dstevx",{"_index":90,"t":{"4":{"position":[[1223,6]]},"6":{"position":[[1082,6]]},"8":{"position":[[1107,6]]},"26":{"position":[[1587,6]]}}}],["dual",{"_index":546,"t":{"24":{"position":[[1366,4]]}}}],["duel",{"_index":598,"t":{"26":{"position":[[2433,7]]}}}],["e",{"_index":130,"t":{"4":{"position":[[1740,1]]},"6":{"position":[[1611,1]]},"8":{"position":[[1618,1]]},"34":{"position":[[3038,1]]},"36":{"position":[[274,1]]}}}],["e.g",{"_index":10,"t":{"2":{"position":[[108,5]]},"40":{"position":[[616,5]]}}}],["each",{"_index":135,"t":{"4":{"position":[[1823,4]]},"14":{"position":[[311,4]]},"20":{"position":[[290,4]]}}}],["ecebff0a1858/l_fortran",{"_index":754,"t":{"34":{"position":[[925,22]]}}}],["echo",{"_index":122,"t":{"4":{"position":[[1605,4]]},"6":{"position":[[1482,4]]},"8":{"position":[[1489,4]]},"32":{"position":[[199,4],[221,4]]}}}],["ecut",{"_index":147,"t":{"4":{"position":[[2014,5]]}}}],["edit",{"_index":813,"t":{"34":{"position":[[3632,4]]},"36":{"position":[[1349,4]]}}}],["effect",{"_index":434,"t":{"20":{"position":[[74,7]]}}}],["electron",{"_index":224,"t":{"12":{"position":[[775,10]]},"22":{"position":[[37,10]]},"24":{"position":[[1228,10],[3308,10]]},"26":{"position":[[1306,10]]}}}],["employ",{"_index":259,"t":{"12":{"position":[[1814,9]]},"24":{"position":[[2509,9]]}}}],["endors",{"_index":372,"t":{"16":{"position":[[692,8]]}}}],["energi",{"_index":5,"t":{"2":{"position":[[50,6],[122,6]]},"4":{"position":[[1812,6],[1835,6],[2219,6],[2343,6],[2391,6],[2432,6]]},"14":{"position":[[175,7]]}}}],["enhanc",{"_index":485,"t":{"20":{"position":[[1250,11],[1325,11],[1359,12]]},"24":{"position":[[3069,11],[3194,11],[3228,12]]}}}],["env",{"_index":663,"t":{"32":{"position":[[235,3],[844,3]]},"34":{"position":[[2372,4]]}}}],["environ",{"_index":657,"t":{"32":{"position":[[105,11],[176,11]]}}}],["eo",{"_index":895,"t":{"40":{"position":[[155,2]]}}}],["eof",{"_index":40,"t":{"4":{"position":[[229,3],[1601,3]]},"6":{"position":[[102,3],[1478,3]]},"8":{"position":[[181,3],[1485,3]]}}}],["error",{"_index":708,"t":{"32":{"position":[[1563,6]]}}}],["essenti",{"_index":842,"t":{"36":{"position":[[716,9]]}}}],["etc",{"_index":18,"t":{"2":{"position":[[170,4]]}}}],["etc/profile.d/rec_modules.sh",{"_index":897,"t":{"40":{"position":[[185,29]]}}}],["etot",{"_index":148,"t":{"4":{"position":[[2020,4],[2105,5]]},"6":{"position":[[1652,4],[1735,5]]},"8":{"position":[[1662,4],[1747,5]]}}}],["etot.dat",{"_index":151,"t":{"4":{"position":[[2066,10]]},"6":{"position":[[1699,10]]},"8":{"position":[[1708,10]]}}}],["eula",{"_index":748,"t":{"34":{"position":[[651,4],[772,4],[1053,4],[1172,4],[1439,4],[1552,4],[1813,4],[1926,4],[2179,4],[2288,4]]}}}],["euler",{"_index":466,"t":{"20":{"position":[[681,5],[750,5],[917,5],[994,5]]}}}],["ev",{"_index":397,"t":{"18":{"position":[[235,2],[277,2]]},"24":{"position":[[574,2],[701,2]]}}}],["even",{"_index":355,"t":{"16":{"position":[[446,4]]}}}],["exampl",{"_index":22,"t":{"4":{"position":[[21,7]]},"12":{"position":[[58,7]]},"16":{"position":[[841,8]]},"24":{"position":[[111,7]]},"28":{"position":[[498,7]]},"40":{"position":[[794,7]]}}}],["execut",{"_index":704,"t":{"32":{"position":[[1418,12]]}}}],["exist",{"_index":256,"t":{"12":{"position":[[1772,6]]},"24":{"position":[[2467,6]]}}}],["exit",{"_index":791,"t":{"34":{"position":[[3003,4]]},"36":{"position":[[239,4]]}}}],["export",{"_index":691,"t":{"32":{"position":[[827,6],[858,6],[1734,6]]},"34":{"position":[[5056,6]]},"36":{"position":[[2445,6]]}}}],["express",{"_index":441,"t":{"20":{"position":[[221,9]]}}}],["extract",{"_index":298,"t":{"12":{"position":[[2474,7]]},"26":{"position":[[2476,7]]}}}],["f",{"_index":857,"t":{"36":{"position":[[908,1]]},"40":{"position":[[307,1]]}}}],["factor",{"_index":616,"t":{"28":{"position":[[367,7]]}}}],["failur",{"_index":793,"t":{"34":{"position":[[3025,7]]},"36":{"position":[[261,7]]}}}],["fallow",{"_index":874,"t":{"36":{"position":[[1521,6],[1870,6]]}}}],["fc",{"_index":666,"t":{"32":{"position":[[273,3],[450,2],[1152,2]]},"34":{"position":[[2581,2],[3773,2]]},"36":{"position":[[1492,2]]}}}],["fcommon",{"_index":872,"t":{"36":{"position":[[1473,7],[1679,7]]}}}],["fermisurfer.fileout",{"_index":290,"t":{"12":{"position":[[2323,19]]}}}],["few",{"_index":311,"t":{"14":{"position":[[52,3]]}}}],["ffast",{"_index":871,"t":{"36":{"position":[[1461,5],[1509,5],[1667,5],[1858,5]]}}}],["fftw3",{"_index":868,"t":{"36":{"position":[[1404,6]]}}}],["fi",{"_index":828,"t":{"34":{"position":[[4831,2]]},"36":{"position":[[1125,2],[1128,2],[2268,2]]}}}],["field",{"_index":470,"t":{"20":{"position":[[717,5],[784,5],[953,5],[1028,5]]}}}],["file",{"_index":26,"t":{"4":{"position":[[62,5]]},"12":{"position":[[66,5],[90,5],[121,4],[2519,5]]},"14":{"position":[[129,4]]},"18":{"position":[[857,5]]},"24":{"position":[[125,4],[205,4]]},"26":{"position":[[117,5],[148,4],[2521,5]]},"28":{"position":[[69,4],[149,4],[182,4],[476,4]]},"40":{"position":[[361,6],[404,5],[611,4],[802,5]]}}}],["final",{"_index":302,"t":{"12":{"position":[[2548,8]]},"26":{"position":[[2550,8]]}}}],["find",{"_index":583,"t":{"24":{"position":[[3489,4]]},"28":{"position":[[62,4]]},"36":{"position":[[1368,4]]}}}],["first",{"_index":585,"t":{"26":{"position":[[53,5]]}}}],["flag",{"_index":496,"t":{"20":{"position":[[1483,5]]},"32":{"position":[[285,5],[1024,6]]}}}],["follow",{"_index":357,"t":{"16":{"position":[[475,9]]},"32":{"position":[[834,9],[1014,9]]},"36":{"position":[[27,9]]}}}],["fopenmp",{"_index":873,"t":{"36":{"position":[[1482,7],[1547,7],[1688,9],[1896,9]]}}}],["forc",{"_index":611,"t":{"28":{"position":[[251,7],[298,5],[328,5]]}}}],["format",{"_index":348,"t":{"16":{"position":[[367,7]]}}}],["found",{"_index":419,"t":{"18":{"position":[[746,5]]},"32":{"position":[[696,5]]},"40":{"position":[[439,5]]}}}],["free",{"_index":343,"t":{"16":{"position":[[298,4]]}}}],["fs",{"_index":248,"t":{"12":{"position":[[1528,4]]},"24":{"position":[[2291,4]]}}}],["full",{"_index":384,"t":{"16":{"position":[[951,4]]},"20":{"position":[[56,4],[1433,4]]}}}],["fulli",{"_index":432,"t":{"20":{"position":[[20,5]]}}}],["function",{"_index":440,"t":{"20":{"position":[[207,9]]}}}],["g",{"_index":265,"t":{"12":{"position":[[1877,1],[1972,1],[2001,1]]},"18":{"position":[[392,1]]},"26":{"position":[[2085,1],[2132,1],[2232,1]]},"34":{"position":[[362,3]]}}}],["gawk",{"_index":733,"t":{"34":{"position":[[353,4]]}}}],["gcc",{"_index":709,"t":{"32":{"position":[[1597,4],[1615,3]]},"34":{"position":[[358,3]]}}}],["gener",{"_index":475,"t":{"20":{"position":[[850,8]]}}}],["geometri",{"_index":240,"t":{"12":{"position":[[1409,8]]},"24":{"position":[[2164,8]]}}}],["gfortran",{"_index":844,"t":{"36":{"position":[[746,8]]}}}],["gga",{"_index":67,"t":{"4":{"position":[[915,3]]},"6":{"position":[[781,3]]},"8":{"position":[[806,3]]},"26":{"position":[[1335,3]]}}}],["github",{"_index":906,"t":{"40":{"position":[[451,6]]}}}],["give",{"_index":359,"t":{"16":{"position":[[515,4],[772,4]]}}}],["given",{"_index":375,"t":{"16":{"position":[[745,6]]}}}],["gnu",{"_index":838,"t":{"36":{"position":[[68,3]]}}}],["gnu/libscalapack",{"_index":864,"t":{"36":{"position":[[1055,16]]}}}],["gnu/libscalapack.so",{"_index":860,"t":{"36":{"position":[[932,19],[993,19],[1105,19]]}}}],["gnuplot",{"_index":303,"t":{"12":{"position":[[2593,7],[2641,7]]},"26":{"position":[[2595,7],[2634,7]]}}}],["go",{"_index":608,"t":{"28":{"position":[[221,2],[313,2]]}}}],["good",{"_index":0,"t":{"2":{"position":[[6,4]]}}}],["grep",{"_index":129,"t":{"4":{"position":[[1734,4]]},"6":{"position":[[1605,4]]},"8":{"position":[[1612,4]]},"26":{"position":[[2428,4]]}}}],["grid",{"_index":14,"t":{"2":{"position":[[139,4]]},"6":{"position":[[52,4],[1138,7],[1146,7],[1154,7]]}}}],["h",{"_index":861,"t":{"36":{"position":[[969,1]]}}}],["hamiltonian",{"_index":569,"t":{"24":{"position":[[2887,11]]}}}],["hartre",{"_index":121,"t":{"4":{"position":[[1591,9]]},"6":{"position":[[1468,9]]},"8":{"position":[[1475,9]]},"12":{"position":[[1389,9]]},"24":{"position":[[2146,9]]},"26":{"position":[[1961,9]]}}}],["hartree/bohr",{"_index":250,"t":{"12":{"position":[[1574,14]]},"24":{"position":[[2337,14]]}}}],["help",{"_index":913,"t":{"40":{"position":[[562,4],[705,4]]}}}],["here",{"_index":19,"t":{"4":{"position":[[0,4]]},"12":{"position":[[72,4]]},"18":{"position":[[84,4]]},"22":{"position":[[0,4]]},"24":{"position":[[3241,4],[3507,5]]},"26":{"position":[[0,4],[99,4]]},"28":{"position":[[487,4]]},"40":{"position":[[0,4]]}}}],["holder",{"_index":340,"t":{"16":{"position":[[254,6]]}}}],["home/svu/slspkd/openmx3.9/dft_data19",{"_index":207,"t":{"12":{"position":[[202,37]]},"24":{"position":[[357,37]]},"26":{"position":[[229,37]]}}}],["hpc",{"_index":634,"t":{"30":{"position":[[205,3]]},"32":{"position":[[778,3]]},"40":{"position":[[40,3]]}}}],["hs.fileout",{"_index":571,"t":{"24":{"position":[[2913,10]]}}}],["http://creativecommons.org/licenses/by/4.0",{"_index":386,"t":{"16":{"position":[[984,43]]}}}],["http://t",{"_index":639,"t":{"30":{"position":[[245,8]]}}}],["http://www.openmx",{"_index":200,"t":{"10":{"position":[[0,17]]},"18":{"position":[[877,17]]},"30":{"position":[[301,17]]}}}],["https://registrationcent",{"_index":734,"t":{"34":{"position":[[376,26],[841,26],[1239,26],[1613,26],[1987,26]]}}}],["hubbard",{"_index":513,"t":{"24":{"position":[[75,7]]}}}],["hubbard.u.valu",{"_index":525,"t":{"24":{"position":[[554,17],[666,17]]}}}],["hund.j.valu",{"_index":533,"t":{"24":{"position":[[684,14],[793,14]]}}}],["i${mklroot}/includ",{"_index":675,"t":{"32":{"position":[[430,19],[1132,19]]},"34":{"position":[[2561,19],[3751,19]]}}}],["i${mklroot}/include/fftw",{"_index":674,"t":{"32":{"position":[[404,24],[476,24],[1106,24]]},"34":{"position":[[2535,24],[3725,24]]}}}],["i${mklroot}\\/includ",{"_index":820,"t":{"34":{"position":[[4229,22]]}}}],["i${mklroot}\\/include\\/fftw",{"_index":819,"t":{"34":{"position":[[4201,26]]}}}],["i.",{"_index":491,"t":{"20":{"position":[[1411,5]]}}}],["idea",{"_index":1,"t":{"2":{"position":[[11,4]]}}}],["import",{"_index":139,"t":{"4":{"position":[[1872,6],[1891,6]]}}}],["includ",{"_index":334,"t":{"16":{"position":[[133,8]]},"24":{"position":[[65,9]]}}}],["incorpor",{"_index":492,"t":{"20":{"position":[[1420,12]]}}}],["indic",{"_index":364,"t":{"16":{"position":[[575,8]]}}}],["individu",{"_index":389,"t":{"18":{"position":[[29,10]]}}}],["initi",{"_index":445,"t":{"20":{"position":[[262,7],[613,7],[646,7],[863,7]]},"24":{"position":[[2962,7]]},"34":{"position":[[2350,10]]}}}],["inlin",{"_index":144,"t":{"4":{"position":[[1935,6]]}}}],["input",{"_index":25,"t":{"4":{"position":[[56,5]]},"12":{"position":[[84,5]]},"24":{"position":[[119,5]]},"26":{"position":[[111,5]]},"40":{"position":[[355,5],[605,5]]}}}],["input.txt",{"_index":901,"t":{"40":{"position":[[332,9]]}}}],["instal",{"_index":517,"t":{"24":{"position":[[173,14]]},"30":{"position":[[68,12],[159,10]]},"32":{"position":[[55,10],[1449,7]]},"34":{"position":[[41,7],[147,12],[309,7],[325,7],[547,7],[665,7],[1067,7],[1453,7],[1827,7],[2193,7],[2828,14],[4708,7]]},"36":{"position":[[47,7],[662,7],[675,7],[2146,7]]},"38":{"position":[[40,13]]},"40":{"position":[[764,12]]}}}],["install_dir",{"_index":826,"t":{"34":{"position":[[4784,14],[4816,14],[4884,14]]},"36":{"position":[[2221,14],[2253,14],[2311,14]]}}}],["install_dir=\"${home}/openmx/${openmx_v",{"_index":800,"t":{"34":{"position":[[3231,42]]},"36":{"position":[[467,42]]}}}],["install_dir}/work",{"_index":833,"t":{"34":{"position":[[4970,20],[4996,19]]},"36":{"position":[[2397,20],[2423,19]]}}}],["install_path=\"/workspaces/compil",{"_index":724,"t":{"34":{"position":[[205,36]]}}}],["install_path}/intel",{"_index":744,"t":{"34":{"position":[[559,21],[677,21],[1079,21],[1465,21],[1839,21],[2205,21]]}}}],["instead",{"_index":694,"t":{"32":{"position":[[968,8]]},"34":{"position":[[2944,8]]},"36":{"position":[[182,8]]}}}],["insul",{"_index":501,"t":{"22":{"position":[[73,10]]}}}],["integr",{"_index":167,"t":{"4":{"position":[[2309,13]]},"14":{"position":[[191,10]]}}}],["intel",{"_index":652,"t":{"32":{"position":[[20,5],[350,5],[723,5]]},"34":{"position":[[67,5],[179,5]]}}}],["intel_license_file=/app1/centos6.3/intel/xe_2015/composer_xe_2015.3.187/licens",{"_index":692,"t":{"32":{"position":[[865,82]]}}}],["intend",{"_index":377,"t":{"16":{"position":[[823,8]]}}}],["interact",{"_index":313,"t":{"14":{"position":[[64,14]]}}}],["intern",{"_index":330,"t":{"16":{"position":[[63,13]]}}}],["introduc",{"_index":509,"t":{"22":{"position":[[210,10]]}}}],["ip",{"_index":698,"t":{"32":{"position":[[1080,2],[1178,2]]},"34":{"position":[[2509,2],[2607,2],[3699,2],[3799,2],[4175,2],[4349,2]]}}}],["issu",{"_index":689,"t":{"32":{"position":[[707,6]]}}}],["j",{"_index":894,"t":{"40":{"position":[[153,1]]}}}],["j${num_proc",{"_index":824,"t":{"34":{"position":[[4680,13]]},"36":{"position":[[2118,13]]}}}],["j8",{"_index":706,"t":{"32":{"position":[[1437,2]]}}}],["jjj",{"_index":488,"t":{"20":{"position":[[1380,3]]}}}],["job",{"_index":293,"t":{"12":{"position":[[2400,3]]},"26":{"position":[[2300,3]]},"40":{"position":[[21,3]]}}}],["jupyt",{"_index":903,"t":{"40":{"position":[[368,7]]}}}],["k",{"_index":13,"t":{"2":{"position":[[137,1]]},"4":{"position":[[1077,3]]},"6":{"position":[[943,3],[1649,2]]},"8":{"position":[[968,3]]},"12":{"position":[[921,3]]},"18":{"position":[[349,1],[478,1]]},"24":{"position":[[1665,3],[2574,1]]},"26":{"position":[[1445,3]]},"40":{"position":[[724,1]]}}}],["kernel",{"_index":654,"t":{"32":{"position":[[38,6],[361,6]]}}}],["keyword",{"_index":392,"t":{"18":{"position":[[106,9]]},"20":{"position":[[1116,8]]}}}],["kgrid1",{"_index":287,"t":{"12":{"position":[[2302,6]]},"24":{"position":[[2857,6]]}}}],["kgrid2",{"_index":288,"t":{"12":{"position":[[2309,6]]},"24":{"position":[[2864,6]]}}}],["kgrid3",{"_index":289,"t":{"12":{"position":[[2316,6]]},"24":{"position":[[2871,6]]}}}],["kinet",{"_index":11,"t":{"2":{"position":[[114,7]]}}}],["kpoint.in",{"_index":812,"t":{"34":{"position":[[3611,9]]},"36":{"position":[[1328,9]]}}}],["l",{"_index":268,"t":{"12":{"position":[[1941,1],[1970,1]]},"26":{"position":[[2083,1]]},"36":{"position":[[1417,1]]},"40":{"position":[[106,1],[286,1]]}}}],["l$mklroot/lib/intel64",{"_index":679,"t":{"32":{"position":[[541,21],[1243,21]]},"34":{"position":[[3867,21]]}}}],["l${mklroot}/include/fftw",{"_index":677,"t":{"32":{"position":[[507,24],[1209,24]]},"34":{"position":[[3833,24]]}}}],["l${mklroot}/lib/intel64",{"_index":779,"t":{"34":{"position":[[2638,23]]}}}],["l${mklroot}\\/lib\\/intel64",{"_index":823,"t":{"34":{"position":[[4455,25]]}}}],["l_dpcpp",{"_index":746,"t":{"34":{"position":[[586,9],[707,9],[787,7]]}}}],["l_fortran",{"_index":756,"t":{"34":{"position":[[990,11],[1109,11],[1187,9]]}}}],["l_mpi_oneapi_p_2021.9.0.43482_offline.sh",{"_index":768,"t":{"34":{"position":[[1756,42],[1869,42],[1941,40]]}}}],["l_onemkl_p_2023.1.0.46342_offline.sh",{"_index":774,"t":{"34":{"position":[[2126,38],[2235,38],[2303,36]]}}}],["l_tbb_oneapi_p_2021.9.0.43484_offline.sh",{"_index":762,"t":{"34":{"position":[[1382,42],[1495,42],[1567,40]]}}}],["last",{"_index":575,"t":{"24":{"position":[[3132,4]]}}}],["lattic",{"_index":16,"t":{"2":{"position":[[153,7]]},"12":{"position":[[1796,7]]},"24":{"position":[[2491,7]]}}}],["launch",{"_index":832,"t":{"34":{"position":[[4956,8]]},"36":{"position":[[2383,8]]}}}],["layer",{"_index":510,"t":{"22":{"position":[[231,7]]}}}],["lbla",{"_index":881,"t":{"36":{"position":[[1611,5],[2032,5]]}}}],["ld_library_path",{"_index":661,"t":{"32":{"position":[[204,16]]}}}],["lda",{"_index":226,"t":{"12":{"position":[[804,3]]}}}],["lda+u",{"_index":486,"t":{"20":{"position":[[1293,5]]},"24":{"position":[[3008,5],[3112,5]]}}}],["lda|lsda",{"_index":69,"t":{"4":{"position":[[925,8]]},"6":{"position":[[791,8]]},"8":{"position":[[816,8]]},"12":{"position":[[810,8]]},"24":{"position":[[1269,8]]},"26":{"position":[[1345,8]]}}}],["ldl",{"_index":781,"t":{"34":{"position":[[2788,3],[4607,5]]}}}],["ldo",{"_index":568,"t":{"24":{"position":[[2743,4]]}}}],["left",{"_index":622,"t":{"28":{"position":[[468,4]]}}}],["length",{"_index":615,"t":{"28":{"position":[[360,6]]}}}],["level.of.fileout",{"_index":211,"t":{"12":{"position":[[276,16]]},"24":{"position":[[310,16]]},"26":{"position":[[303,16]]}}}],["level.of.stdout",{"_index":208,"t":{"12":{"position":[[240,15]]},"24":{"position":[[274,15]]},"26":{"position":[[267,15]]}}}],["lfftw3",{"_index":678,"t":{"32":{"position":[[533,6],[1235,6]]},"34":{"position":[[3859,6]]},"36":{"position":[[1564,6],[1985,6]]}}}],["lgfortran",{"_index":882,"t":{"36":{"position":[[1618,9],[2039,11]]}}}],["lib",{"_index":667,"t":{"32":{"position":[[281,3],[501,4],[1203,4]]},"34":{"position":[[2632,4],[3826,3]]},"36":{"position":[[1557,3]]}}}],["libblas3",{"_index":845,"t":{"36":{"position":[[757,8]]}}}],["libc6",{"_index":848,"t":{"36":{"position":[[786,5]]}}}],["libelpa",{"_index":856,"t":{"36":{"position":[[881,7]]}}}],["libfftw3",{"_index":849,"t":{"36":{"position":[[794,8],[1419,8]]}}}],["libgcc",{"_index":850,"t":{"36":{"position":[[809,6]]}}}],["liblapack",{"_index":852,"t":{"36":{"position":[[821,9]]}}}],["libopenbla",{"_index":846,"t":{"36":{"position":[[768,11]]}}}],["libopenmpi",{"_index":853,"t":{"36":{"position":[[837,10]]}}}],["librari",{"_index":629,"t":{"30":{"position":[[143,10]]},"32":{"position":[[45,9],[320,10],[368,10]]},"34":{"position":[[80,10]]},"36":{"position":[[72,10]]}}}],["libscalapack",{"_index":854,"t":{"36":{"position":[[854,12]]}}}],["licens",{"_index":324,"t":{"16":{"position":[[13,8],[77,8],[176,8],[246,7],[562,8],[756,7],[969,8]]},"32":{"position":[[729,7]]}}}],["licensor",{"_index":371,"t":{"16":{"position":[[683,8]]}}}],["lifcor",{"_index":686,"t":{"32":{"position":[[668,7],[1370,7]]},"34":{"position":[[2731,7],[3994,7],[4550,7]]}}}],["limit",{"_index":382,"t":{"16":{"position":[[911,5]]}}}],["link",{"_index":363,"t":{"16":{"position":[[550,4]]}}}],["linux",{"_index":859,"t":{"36":{"position":[[926,5],[987,5],[1049,5],[1099,5]]}}}],["liomp5",{"_index":780,"t":{"34":{"position":[[2766,6],[4585,6]]}}}],["llapack",{"_index":880,"t":{"36":{"position":[[1602,7],[2023,7]]}}}],["lm",{"_index":711,"t":{"32":{"position":[[1632,2]]},"34":{"position":[[2784,2],[4603,2],[4736,2]]},"36":{"position":[[2173,2]]}}}],["lmkl_blacs_intelmpi_lp64",{"_index":680,"t":{"32":{"position":[[564,24],[1266,24]]},"34":{"position":[[2740,24],[3890,24],[4559,24]]}}}],["lmkl_core",{"_index":683,"t":{"32":{"position":[[628,9],[1330,9]]},"34":{"position":[[2720,9],[3954,9],[4539,9]]}}}],["lmkl_intel_lp64",{"_index":682,"t":{"32":{"position":[[611,15],[1313,15]]},"34":{"position":[[2684,15],[3937,15],[4503,15]]}}}],["lmkl_intel_thread",{"_index":684,"t":{"32":{"position":[[639,17],[1341,17]]},"34":{"position":[[2701,17],[3965,17],[4520,17]]}}}],["lmkl_scalapack_lp64",{"_index":681,"t":{"32":{"position":[[590,19],[1292,19]]},"34":{"position":[[2663,19],[3916,19],[4482,19]]}}}],["lmpi",{"_index":877,"t":{"36":{"position":[[1572,4],[1993,4]]}}}],["lmpi_mpifh",{"_index":878,"t":{"36":{"position":[[1578,10],[1999,10]]}}}],["ln",{"_index":862,"t":{"36":{"position":[[1027,2]]}}}],["load",{"_index":655,"t":{"32":{"position":[[66,4],[135,4],[809,5],[997,4]]},"40":{"position":[[222,4]]}}}],["locat",{"_index":621,"t":{"28":{"position":[[453,7]]},"34":{"position":[[535,9]]}}}],["look",{"_index":421,"t":{"18":{"position":[[769,4]]}}}],["lot",{"_index":918,"t":{"40":{"position":[[786,4]]}}}],["lpthread",{"_index":685,"t":{"32":{"position":[[658,8],[1360,8]]},"34":{"position":[[2774,8],[3984,8],[4593,8]]}}}],["lscalapack",{"_index":879,"t":{"36":{"position":[[1590,10],[2011,10]]}}}],["lsda",{"_index":539,"t":{"24":{"position":[[1259,4]]}}}],["m",{"_index":407,"t":{"18":{"position":[[435,1]]}}}],["machin",{"_index":887,"t":{"38":{"position":[[140,9]]}}}],["made",{"_index":366,"t":{"16":{"position":[[600,5]]},"20":{"position":[[1340,5]]},"24":{"position":[[3209,5]]}}}],["magnet",{"_index":469,"t":{"20":{"position":[[708,8],[732,8],[775,8],[799,8],[944,8],[971,8],[1019,8],[1046,8]]},"22":{"position":[[131,9]]},"28":{"position":[[30,8]]}}}],["make",{"_index":705,"t":{"32":{"position":[[1431,4],[1444,4],[1486,4]]},"34":{"position":[[366,4],[4661,4],[4674,4],[4703,4]]},"36":{"position":[[2099,4],[2112,4],[2141,4]]}}}],["makefil",{"_index":664,"t":{"32":{"position":[[248,8]]},"34":{"position":[[2420,8],[3637,8]]},"36":{"position":[[1354,8]]}}}],["manner",{"_index":368,"t":{"16":{"position":[[638,7]]}}}],["manual",{"_index":911,"t":{"40":{"position":[[516,6]]}}}],["markersize=5",{"_index":155,"t":{"4":{"position":[[2117,13]]},"6":{"position":[[1747,13]]},"8":{"position":[[1759,13]]}}}],["materi",{"_index":333,"t":{"16":{"position":[[102,9],[279,10],[341,8],[420,8],[933,9]]}}}],["math",{"_index":670,"t":{"32":{"position":[[356,4]]},"36":{"position":[[1467,4],[1515,4],[1673,4],[1864,4]]}}}],["matplotlib",{"_index":143,"t":{"4":{"position":[[1923,11]]}}}],["matplotlib.pyplot",{"_index":141,"t":{"4":{"position":[[1898,17]]}}}],["md",{"_index":239,"t":{"12":{"position":[[1403,2]]},"24":{"position":[[2158,2]]}}}],["md.maxit",{"_index":245,"t":{"12":{"position":[[1475,10]]},"24":{"position":[[2235,10]]}}}],["md.opt.criterion",{"_index":249,"t":{"12":{"position":[[1533,16]]},"24":{"position":[[2296,16]]}}}],["md.timestep",{"_index":246,"t":{"12":{"position":[[1500,11]]},"24":{"position":[[2260,11]]}}}],["md.type",{"_index":242,"t":{"12":{"position":[[1433,7]]},"24":{"position":[[2188,7]]}}}],["mean",{"_index":94,"t":{"4":{"position":[[1287,5]]},"6":{"position":[[1164,5]]},"8":{"position":[[1171,5]]},"12":{"position":[[1062,5]]},"20":{"position":[[1177,5],[1310,5],[1350,5]]},"24":{"position":[[1809,5],[3179,5],[3219,5]]},"26":{"position":[[1651,5]]}}}],["medium",{"_index":347,"t":{"16":{"position":[[357,6]]}}}],["menu",{"_index":606,"t":{"28":{"position":[[176,5],[235,4],[439,4],[481,5]]}}}],["method",{"_index":165,"t":{"4":{"position":[[2278,8]]},"14":{"position":[[98,6]]},"20":{"position":[[1299,7]]},"24":{"position":[[3118,6],[3454,6]]}}}],["minor_ver=\"3.9",{"_index":795,"t":{"34":{"position":[[3059,15]]},"36":{"position":[[295,15]]}}}],["mismatch",{"_index":876,"t":{"36":{"position":[[1537,8],[1886,8]]}}}],["mkdir",{"_index":804,"t":{"34":{"position":[[3350,5],[4807,5]]},"36":{"position":[[586,5],[2244,5]]}}}],["mklroot",{"_index":662,"t":{"32":{"position":[[226,8],[1031,7]]},"34":{"position":[[2444,7],[3648,7]]}}}],["mn",{"_index":448,"t":{"20":{"position":[[362,2]]}}}],["mo",{"_index":269,"t":{"12":{"position":[[2019,2]]},"24":{"position":[[2590,2]]}}}],["mo.fileout",{"_index":271,"t":{"12":{"position":[[2031,10]]},"24":{"position":[[2602,10]]}}}],["mo.kpoint",{"_index":276,"t":{"12":{"position":[[2128,10],[2163,10]]},"24":{"position":[[2699,10],[2722,10]]}}}],["mo.nkpoint",{"_index":275,"t":{"12":{"position":[[2103,10]]},"24":{"position":[[2674,10]]}}}],["modifi",{"_index":614,"t":{"28":{"position":[[319,6]]}}}],["modul",{"_index":659,"t":{"32":{"position":[[128,6],[764,6],[802,6],[990,6],[1602,6]]},"40":{"position":[[215,6]]}}}],["modulefil",{"_index":656,"t":{"32":{"position":[[86,11]]}}}],["moment",{"_index":471,"t":{"20":{"position":[[741,6],[808,7],[980,6],[1055,6]]}}}],["monitor",{"_index":597,"t":{"26":{"position":[[2400,7]]}}}],["moral",{"_index":381,"t":{"16":{"position":[[894,5]]}}}],["more",{"_index":427,"t":{"18":{"position":[[863,4]]},"24":{"position":[[3494,4]]}}}],["mpi",{"_index":669,"t":{"32":{"position":[[342,3]]}}}],["mpicc",{"_index":671,"t":{"32":{"position":[[384,5]]},"36":{"position":[[1450,5],[1656,5],[2154,5]]}}}],["mpif90",{"_index":676,"t":{"32":{"position":[[455,6]]},"36":{"position":[[1497,6],[1846,6]]}}}],["mpiicc",{"_index":696,"t":{"32":{"position":[[1061,6]]},"34":{"position":[[2490,6],[3680,6],[4156,6],[4716,6]]}}}],["mpiifort",{"_index":701,"t":{"32":{"position":[[1157,8]]},"34":{"position":[[2586,8],[3778,8],[4328,8]]}}}],["mpirun",{"_index":124,"t":{"4":{"position":[[1642,6]]},"6":{"position":[[1517,6]]},"8":{"position":[[1524,6]]},"12":{"position":[[2379,6],[2412,6]]},"26":{"position":[[2279,6],[2312,6]]},"34":{"position":[[5083,6]]},"36":{"position":[[2472,6]]},"38":{"position":[[72,6]]},"40":{"position":[[291,6]]}}}],["mv",{"_index":647,"t":{"30":{"position":[[412,2]]},"34":{"position":[[3608,2]]},"36":{"position":[[1325,2]]}}}],["n",{"_index":896,"t":{"40":{"position":[[164,1]]}}}],["n1",{"_index":232,"t":{"12":{"position":[[1068,2]]}}}],["n2",{"_index":234,"t":{"12":{"position":[[1073,2]]}}}],["n3",{"_index":235,"t":{"12":{"position":[[1078,2]]}}}],["name",{"_index":204,"t":{"12":{"position":[[126,4]]},"20":{"position":[[561,4]]},"24":{"position":[[210,4]]},"26":{"position":[[153,4]]},"28":{"position":[[74,5]]}}}],["name=\"alat",{"_index":181,"t":{"8":{"position":[[34,11]]}}}],["name=\"ecut",{"_index":32,"t":{"4":{"position":[[156,11]]}}}],["name=\"kgrid",{"_index":172,"t":{"6":{"position":[[35,12]]}}}],["name}_${alat",{"_index":194,"t":{"8":{"position":[[1507,16]]}}}],["name}_${alat}.in",{"_index":189,"t":{"8":{"position":[[159,18],[1571,18]]}}}],["name}_${alat}.out",{"_index":195,"t":{"8":{"position":[[1592,19],[1631,19]]}}}],["name}_${cutoff",{"_index":123,"t":{"4":{"position":[[1623,18]]}}}],["name}_${cutoff}.in",{"_index":39,"t":{"4":{"position":[[205,20],[1689,20]]}}}],["name}_${cutoff}.out",{"_index":128,"t":{"4":{"position":[[1712,21],[1753,21]]}}}],["name}_${grid",{"_index":175,"t":{"6":{"position":[[1500,16]]}}}],["name}_${grid}.in",{"_index":173,"t":{"6":{"position":[[80,18],[1564,18]]}}}],["name}_${grid}.out",{"_index":176,"t":{"6":{"position":[[1585,19],[1624,19]]}}}],["nc",{"_index":438,"t":{"20":{"position":[[154,2],[185,2]]}}}],["necessari",{"_index":376,"t":{"16":{"position":[[804,9]]},"32":{"position":[[166,9]]}}}],["need",{"_index":337,"t":{"16":{"position":[[200,4]]},"28":{"position":[[267,4]]},"32":{"position":[[819,4],[1573,5]]},"34":{"position":[[4945,4]]},"36":{"position":[[2372,4]]}}}],["next",{"_index":296,"t":{"12":{"position":[[2458,4]]},"26":{"position":[[2460,4]]}}}],["ni",{"_index":519,"t":{"24":{"position":[[475,2],[577,2],[704,2],[909,2],[938,2]]}}}],["ni6.0",{"_index":520,"t":{"24":{"position":[[478,6]]}}}],["ni_ca19",{"_index":522,"t":{"24":{"position":[[494,8]]}}}],["nio",{"_index":511,"t":{"24":{"position":[[44,3],[134,3],[270,3]]}}}],["nk1xnk2xnk3",{"_index":590,"t":{"26":{"position":[[1657,11]]}}}],["nomd",{"_index":243,"t":{"12":{"position":[[1441,4]]},"24":{"position":[[2196,4]]}}}],["nomd|opt|diis|nve|nvt_vs|nvt_nh",{"_index":565,"t":{"24":{"position":[[2203,31]]}}}],["nomd|opt|nve|nvt_vs|nvt_nh",{"_index":244,"t":{"12":{"position":[[1448,26]]}}}],["non",{"_index":436,"t":{"20":{"position":[[105,3],[871,3]]},"28":{"position":[[17,3]]}}}],["noncollinear",{"_index":505,"t":{"22":{"position":[[118,12]]}}}],["note",{"_index":159,"t":{"4":{"position":[[2203,4]]},"24":{"position":[[2950,4]]}}}],["notebook",{"_index":904,"t":{"40":{"position":[[376,10]]}}}],["notic",{"_index":373,"t":{"16":{"position":[[718,8]]}}}],["np",{"_index":125,"t":{"4":{"position":[[1650,2],[1888,2]]},"6":{"position":[[1525,2]]},"8":{"position":[[1532,2]]},"12":{"position":[[2420,2]]},"26":{"position":[[2320,2]]},"34":{"position":[[5091,2]]},"36":{"position":[[2480,2]]},"38":{"position":[[80,2]]},"40":{"position":[[254,5],[299,2],[302,3]]}}}],["np.loadtxt(\"../src/convergence/alat",{"_index":196,"t":{"8":{"position":[[1669,35]]}}}],["np.loadtxt(\"../src/convergence/ecut",{"_index":149,"t":{"4":{"position":[[2027,35]]}}}],["np.loadtxt(\"../src/convergence/kgrid",{"_index":177,"t":{"6":{"position":[[1659,36]]}}}],["nu",{"_index":633,"t":{"30":{"position":[[201,3]]},"32":{"position":[[774,3]]},"40":{"position":[[36,3]]}}}],["num.homo",{"_index":272,"t":{"12":{"position":[[2055,9]]},"24":{"position":[[2626,9]]}}}],["num.lumo",{"_index":274,"t":{"12":{"position":[[2079,9]]},"24":{"position":[[2650,9]]}}}],["num_proc",{"_index":835,"t":{"34":{"position":[[5094,12]]},"36":{"position":[[2483,12]]}}}],["num_procs=$(nproc",{"_index":801,"t":{"34":{"position":[[3274,18]]},"36":{"position":[[510,18]]}}}],["number",{"_index":459,"t":{"20":{"position":[[544,6]]}}}],["numer",{"_index":166,"t":{"4":{"position":[[2299,9]]}}}],["numpi",{"_index":140,"t":{"4":{"position":[[1879,5]]}}}],["o",{"_index":154,"t":{"4":{"position":[[2111,2]]},"6":{"position":[[1741,2]]},"8":{"position":[[1753,2]]},"20":{"position":[[422,1]]},"24":{"position":[[503,1],[629,1],[756,1],[975,1],[1007,1]]},"32":{"position":[[1636,1]]},"34":{"position":[[4740,1]]},"36":{"position":[[2177,1]]}}}],["o3",{"_index":672,"t":{"32":{"position":[[391,2],[463,2],[1069,2],[1167,2]]},"34":{"position":[[2498,2],[2596,2],[3688,2],[3788,2],[4164,2],[4338,2]]},"36":{"position":[[1457,2],[1505,2],[1663,2],[1854,2]]}}}],["o5.0",{"_index":523,"t":{"24":{"position":[[505,4]]}}}],["o_ca19",{"_index":524,"t":{"24":{"position":[[517,6]]}}}],["obtain",{"_index":338,"t":{"16":{"position":[[208,6]]}}}],["occup",{"_index":463,"t":{"20":{"position":[[621,10],[654,10]]}}}],["omp_num_threads=1",{"_index":834,"t":{"34":{"position":[[5063,17]]},"36":{"position":[[2452,17]]}}}],["ompi_info",{"_index":870,"t":{"36":{"position":[[1433,9]]}}}],["on",{"_index":632,"t":{"30":{"position":[[194,3]]}}}],["onc",{"_index":702,"t":{"32":{"position":[[1378,4]]}}}],["oneapi",{"_index":721,"t":{"34":{"position":[[73,6],[185,6]]}}}],["oneapi/math",{"_index":653,"t":{"32":{"position":[[26,11]]}}}],["oneapi/mkl",{"_index":776,"t":{"34":{"position":[[2361,10]]}}}],["onsite|full|du",{"_index":547,"t":{"24":{"position":[[1373,17]]}}}],["on|off",{"_index":75,"t":{"4":{"position":[[1011,7]]},"6":{"position":[[877,7]]},"8":{"position":[[902,7]]},"12":{"position":[[1630,7],[2048,6],[2210,7]]},"18":{"position":[[175,6]]},"20":{"position":[[1517,7]]},"24":{"position":[[1323,7],[1612,6],[2412,7],[2619,6],[2767,6],[2930,7]]},"26":{"position":[[1392,6],[1992,7]]}}}],["on|off|nc",{"_index":73,"t":{"4":{"position":[[972,9]]},"6":{"position":[[838,9]]},"8":{"position":[[863,9]]},"12":{"position":[[865,9]]},"20":{"position":[[159,9]]}}}],["open",{"_index":604,"t":{"28":{"position":[[129,4],[189,4],[206,4]]},"32":{"position":[[239,4]]}}}],["openmpi",{"_index":855,"t":{"36":{"position":[[867,7]]}}}],["openmpi.so",{"_index":865,"t":{"36":{"position":[[1072,10]]}}}],["openmx",{"_index":160,"t":{"4":{"position":[[2229,6]]},"12":{"position":[[51,6],[2426,6]]},"24":{"position":[[166,6]]},"26":{"position":[[2326,6]]},"30":{"position":[[20,6],[170,6]]},"34":{"position":[[2413,6],[2821,6],[5107,8]]},"36":{"position":[[55,6],[2496,8]]},"38":{"position":[[85,8]]},"40":{"position":[[166,6],[325,6],[509,6],[544,6],[757,6]]}}}],["openmx${minor_ver}.tar.gz",{"_index":808,"t":{"34":{"position":[[3443,25],[3472,25]]},"36":{"position":[[1160,25],[1189,25]]}}}],["openmx${minor_ver}/sourc",{"_index":809,"t":{"34":{"position":[[3501,25]]},"36":{"position":[[1218,25]]}}}],["openmx3.9.tar.gz",{"_index":645,"t":{"30":{"position":[[375,16],[395,16]]}}}],["openmx3.9/sourc",{"_index":649,"t":{"30":{"position":[[433,16],[453,16]]}}}],["openmx3.9/work",{"_index":714,"t":{"32":{"position":[[1697,14]]},"38":{"position":[[57,14]]}}}],["openmx_gnu.sh",{"_index":840,"t":{"36":{"position":[[198,13]]}}}],["openmx_intel.sh",{"_index":787,"t":{"34":{"position":[[2960,15]]}}}],["openmx_ver=\"3.9.9",{"_index":794,"t":{"34":{"position":[[3040,18]]},"36":{"position":[[276,18]]}}}],["opt/intel/mkl",{"_index":695,"t":{"32":{"position":[[1041,14]]},"34":{"position":[[3658,14]]}}}],["opt/intel/oneapi/mkl/2023.1.0",{"_index":778,"t":{"34":{"position":[[2454,30]]}}}],["opt/intel/oneapi/setvars.sh",{"_index":777,"t":{"34":{"position":[[2384,28],[3385,28],[5025,28]]}}}],["opt\\/intel\\/oneapi\\/mkl\\/2023\\.1\\.0",{"_index":816,"t":{"34":{"position":[[4040,39]]}}}],["optim",{"_index":241,"t":{"12":{"position":[[1418,12]]},"24":{"position":[[2173,12]]}}}],["option",{"_index":312,"t":{"14":{"position":[[56,7]]},"20":{"position":[[178,6]]},"30":{"position":[[81,7]]},"32":{"position":[[1670,10]]}}}],["orbit",{"_index":322,"t":{"14":{"position":[[316,9]]},"18":{"position":[[40,7],[543,7],[701,9]]},"20":{"position":[[963,7],[1038,7],[1265,7]]},"22":{"position":[[151,5]]},"24":{"position":[[3084,7]]}}}],["order",{"_index":430,"t":{"20":{"position":[[3,5]]}}}],["orient",{"_index":446,"t":{"20":{"position":[[275,11]]}}}],["out",{"_index":134,"t":{"4":{"position":[[1802,3]]}}}],["output",{"_index":270,"t":{"12":{"position":[[2022,6]]},"14":{"position":[[122,6]]},"24":{"position":[[2593,6],[2880,6]]},"28":{"position":[[103,6],[506,6]]}}}],["output.txt",{"_index":902,"t":{"40":{"position":[[344,10]]}}}],["overlap",{"_index":570,"t":{"24":{"position":[[2903,7]]}}}],["ozaki.issp.u",{"_index":640,"t":{"30":{"position":[[254,12]]}}}],["p",{"_index":827,"t":{"34":{"position":[[4814,1]]},"36":{"position":[[2251,1]]}}}],["palett",{"_index":620,"t":{"28":{"position":[[431,7]]}}}],["parallel12",{"_index":892,"t":{"40":{"position":[[89,10]]}}}],["paramet",{"_index":8,"t":{"2":{"position":[[78,10]]},"4":{"position":[[111,10]]},"40":{"position":[[586,10]]}}}],["part",{"_index":543,"t":{"24":{"position":[[1297,4]]}}}],["parti",{"_index":332,"t":{"16":{"position":[[96,5]]}}}],["patch${openmx_ver}.tar.gz",{"_index":811,"t":{"34":{"position":[[3553,25],[3582,25]]},"36":{"position":[[1270,25],[1299,25]]}}}],["patch3.9.9.tar.gz",{"_index":648,"t":{"30":{"position":[[415,17],[480,17],[501,17]]}}}],["patch_url",{"_index":810,"t":{"34":{"position":[[3532,12]]},"36":{"position":[[1249,12]]}}}],["patch_url=\"https://www.openmx",{"_index":796,"t":{"34":{"position":[[3075,29]]},"36":{"position":[[311,29]]}}}],["path",{"_index":715,"t":{"32":{"position":[[1712,4]]},"36":{"position":[[1382,5]]},"40":{"position":[[691,4],[726,5]]}}}],["path=\"/home/svu/{username}/openmx3.9/work:$path",{"_index":717,"t":{"32":{"position":[[1741,48]]}}}],["pb",{"_index":889,"t":{"40":{"position":[[17,3],[81,4],[100,4],[147,4],[158,4]]}}}],["pbe",{"_index":68,"t":{"4":{"position":[[919,3]]},"6":{"position":[[785,3]]},"8":{"position":[[810,3]]},"12":{"position":[[834,3]]},"24":{"position":[[1285,3]]},"26":{"position":[[1339,3]]}}}],["pbs_nodefil",{"_index":899,"t":{"40":{"position":[[264,15],[309,15]]}}}],["pbs_o_workdir",{"_index":898,"t":{"40":{"position":[[238,15]]}}}],["pdo",{"_index":279,"t":{"12":{"position":[[2186,4]]},"14":{"position":[[270,4]]}}}],["perform",{"_index":431,"t":{"20":{"position":[[12,7]]},"26":{"position":[[70,7]]},"28":{"position":[[6,10]]},"34":{"position":[[2813,7]]}}}],["permiss",{"_index":339,"t":{"16":{"position":[[215,10],[792,11]]}}}],["phi",{"_index":472,"t":{"20":{"position":[[763,4],[1007,4]]}}}],["plane",{"_index":163,"t":{"4":{"position":[[2267,5],[2452,5]]}}}],["pleas",{"_index":623,"t":{"30":{"position":[[0,6]]}}}],["plot",{"_index":137,"t":{"4":{"position":[[1855,4]]},"12":{"position":[[2564,4],[2608,8]]},"26":{"position":[[2566,4]]}}}],["plt",{"_index":142,"t":{"4":{"position":[[1919,3]]}}}],["plt.plot(alat",{"_index":197,"t":{"8":{"position":[[1732,14]]}}}],["plt.plot(ecut",{"_index":153,"t":{"4":{"position":[[2090,14]]}}}],["plt.plot(k",{"_index":178,"t":{"6":{"position":[[1723,11]]}}}],["plt.rcparams[\"figure.dpi\"]=150",{"_index":145,"t":{"4":{"position":[[1942,30]]}}}],["plt.rcparams[\"figure.facecolor\"]=\"whit",{"_index":146,"t":{"4":{"position":[[1973,40]]}}}],["plt.show",{"_index":158,"t":{"4":{"position":[[2192,10]]},"6":{"position":[[1811,10]]},"8":{"position":[[1835,10]]}}}],["plt.xlabel(\"$a_{lat",{"_index":198,"t":{"8":{"position":[[1773,21]]}}}],["plt.xlabel(\"$e_{cutoff",{"_index":156,"t":{"4":{"position":[[2131,24]]}}}],["plt.xlabel(\"k_grid",{"_index":179,"t":{"6":{"position":[[1761,20]]}}}],["plt.ylabel(\"$e_{tot",{"_index":157,"t":{"4":{"position":[[2163,21]]},"6":{"position":[[1782,21]]},"8":{"position":[[1806,21]]}}}],["plu",{"_index":581,"t":{"24":{"position":[[3447,4]]}}}],["polar",{"_index":413,"t":{"18":{"position":[[615,9]]},"20":{"position":[[1273,12]]},"24":{"position":[[3092,12]]}}}],["pranabdas/openmx",{"_index":908,"t":{"40":{"position":[[470,17]]}}}],["prec",{"_index":699,"t":{"32":{"position":[[1087,4],[1185,4]]},"34":{"position":[[2516,4],[2614,4],[3706,4],[3806,4],[4182,4],[4356,4]]}}}],["print",{"_index":133,"t":{"4":{"position":[[1796,5]]}}}],["privaci",{"_index":380,"t":{"16":{"position":[[882,8]]}}}],["program",{"_index":304,"t":{"12":{"position":[[2617,7]]},"14":{"position":[[241,8]]},"26":{"position":[[2610,7]]},"32":{"position":[[1477,8]]}}}],["programmat",{"_index":23,"t":{"4":{"position":[[32,16]]}}}],["project",{"_index":320,"t":{"14":{"position":[[279,9]]}}}],["provid",{"_index":362,"t":{"16":{"position":[[540,7]]},"20":{"position":[[310,9]]},"24":{"position":[[3046,7]]}}}],["pseudopotenti",{"_index":490,"t":{"20":{"position":[[1394,16]]}}}],["public",{"_index":379,"t":{"16":{"position":[[871,10]]}}}],["pulay",{"_index":101,"t":{"4":{"position":[[1346,5]]},"6":{"position":[[1223,5]]},"8":{"position":[[1230,5]]},"24":{"position":[[1867,5]]},"26":{"position":[[1716,5]]}}}],["pulay|kerker|rmm",{"_index":236,"t":{"12":{"position":[[1128,16]]}}}],["purg",{"_index":710,"t":{"32":{"position":[[1609,5]]}}}],["purpos",{"_index":354,"t":{"16":{"position":[[437,8]]}}}],["pw",{"_index":71,"t":{"4":{"position":[[942,2]]},"6":{"position":[[808,2]]},"8":{"position":[[833,2]]},"26":{"position":[[1362,2]]}}}],["pw|gga",{"_index":227,"t":{"12":{"position":[[827,6]]}}}],["q",{"_index":891,"t":{"40":{"position":[[87,1]]}}}],["qopenmp",{"_index":673,"t":{"32":{"position":[[395,7],[467,7],[1097,7],[1195,7]]},"34":{"position":[[2526,7],[2624,7],[3716,7],[3816,7],[4192,7],[4366,9]]}}}],["r",{"_index":829,"t":{"34":{"position":[[4848,1]]},"36":{"position":[[2275,1]]}}}],["read",{"_index":909,"t":{"40":{"position":[[492,4]]}}}],["reason",{"_index":367,"t":{"16":{"position":[[627,10]]}}}],["recipr",{"_index":257,"t":{"12":{"position":[[1785,10]]},"24":{"position":[[2480,10]]}}}],["recommend",{"_index":731,"t":{"34":{"position":[[333,10]]},"36":{"position":[[683,10]]}}}],["recursion|cluster|band",{"_index":88,"t":{"4":{"position":[[1184,22]]},"6":{"position":[[1043,22]]},"8":{"position":[[1068,22]]},"24":{"position":[[1768,22]]},"26":{"position":[[1548,22]]}}}],["redistribut",{"_index":346,"t":{"16":{"position":[[324,12]]}}}],["refer",{"_index":624,"t":{"30":{"position":[[7,5]]},"40":{"position":[[669,9],[817,10]]}}}],["region",{"_index":170,"t":{"4":{"position":[[2398,6]]}}}],["relativist",{"_index":433,"t":{"20":{"position":[[26,12],[61,12],[1438,12]]}}}],["relev",{"_index":391,"t":{"18":{"position":[[97,8]]}}}],["remix",{"_index":350,"t":{"16":{"position":[[383,6]]}}}],["repositori",{"_index":907,"t":{"40":{"position":[[458,11]]}}}],["reproduc",{"_index":341,"t":{"16":{"position":[[264,9]]}}}],["requir",{"_index":574,"t":{"24":{"position":[[3034,8]]}}}],["respect",{"_index":6,"t":{"2":{"position":[[62,7]]},"4":{"position":[[2410,7]]},"16":{"position":[[235,10]]},"32":{"position":[[75,10]]}}}],["result",{"_index":138,"t":{"4":{"position":[[1864,7]]},"32":{"position":[[1551,8]]}}}],["rf",{"_index":831,"t":{"34":{"position":[[4903,2]]},"36":{"position":[[2330,2]]}}}],["right",{"_index":378,"t":{"16":{"position":[[856,6],[900,6]]}}}],["rm",{"_index":646,"t":{"30":{"position":[[392,2],[498,2]]},"34":{"position":[[784,2],[1184,2],[1564,2],[1938,2],[2300,2],[3469,2],[3579,2],[4899,2]]},"36":{"position":[[1186,2],[1296,2],[2326,2]]}}}],["rmm",{"_index":97,"t":{"4":{"position":[[1315,3]]},"6":{"position":[[1192,3]]},"8":{"position":[[1199,3]]},"12":{"position":[[1097,3]]},"24":{"position":[[1837,3],[3411,3]]},"26":{"position":[[1685,3]]}}}],["run",{"_index":27,"t":{"4":{"position":[[72,3]]},"12":{"position":[[8,3],[2353,3]]},"14":{"position":[[221,7]]},"26":{"position":[[2253,3],[2383,8]]},"34":{"position":[[4921,3]]},"36":{"position":[[2348,3]]},"38":{"position":[[15,3]]}}}],["runtest",{"_index":836,"t":{"34":{"position":[[5117,7]]},"36":{"position":[[2506,7]]},"38":{"position":[[95,7]]}}}],["ry",{"_index":82,"t":{"4":{"position":[[1122,4],[2156,6],[2185,6]]},"6":{"position":[[981,4],[1804,6]]},"8":{"position":[[1006,4],[1828,6]]},"12":{"position":[[962,4]]},"24":{"position":[[1706,4]]},"26":{"position":[[1486,4]]}}}],["s",{"_index":863,"t":{"36":{"position":[[1031,1]]}}}],["s*mklroot/d",{"_index":883,"t":{"36":{"position":[[1753,16]]}}}],["s/^\\s*cc\\s*=.*/cc",{"_index":818,"t":{"34":{"position":[[4135,18]]},"36":{"position":[[1635,18]]}}}],["s/^\\s*fc\\s*=.*/fc",{"_index":821,"t":{"34":{"position":[[4307,18]]},"36":{"position":[[1825,18]]}}}],["s/^\\s*lib\\s*=.*/lib",{"_index":822,"t":{"34":{"position":[[4431,20]]},"36":{"position":[[1961,20]]}}}],["s/^\\s*mklroot\\s*=.*/mklroot",{"_index":815,"t":{"34":{"position":[[4009,28]]}}}],["s1",{"_index":851,"t":{"36":{"position":[[816,2]]}}}],["s2p2d1",{"_index":51,"t":{"4":{"position":[[390,6]]},"6":{"position":[[256,6]]},"8":{"position":[[335,6]]},"12":{"position":[[398,6]]},"24":{"position":[[510,6]]},"26":{"position":[[427,6]]}}}],["s2p2d2f1",{"_index":521,"t":{"24":{"position":[[485,8]]}}}],["sampl",{"_index":888,"t":{"40":{"position":[[10,6]]}}}],["save",{"_index":409,"t":{"18":{"position":[[569,5]]}}}],["scale",{"_index":613,"t":{"28":{"position":[[282,7]]}}}],["scale=7;${alat}/2",{"_index":185,"t":{"8":{"position":[[88,19]]}}}],["scale=7;${alat}/4",{"_index":188,"t":{"8":{"position":[[127,19]]}}}],["scf",{"_index":223,"t":{"12":{"position":[[768,3]]},"24":{"position":[[1221,3],[3364,3]]},"26":{"position":[[82,3],[1299,3]]}}}],["scf.constraint.nc.spin",{"_index":482,"t":{"20":{"position":[[1125,22]]}}}],["scf.criterion",{"_index":116,"t":{"4":{"position":[[1553,13]]},"6":{"position":[[1430,13]]},"8":{"position":[[1437,13]]},"12":{"position":[[1350,13]]},"24":{"position":[[2108,13]]},"26":{"position":[[1923,13]]}}}],["scf.dc.type",{"_index":551,"t":{"24":{"position":[[1465,11]]}}}],["scf.dftu.typ",{"_index":549,"t":{"24":{"position":[[1404,13]]}}}],["scf.eigenvaluesolv",{"_index":86,"t":{"4":{"position":[[1156,20]]},"6":{"position":[[1015,20]]},"8":{"position":[[1040,20]]},"12":{"position":[[996,20]]},"24":{"position":[[1740,20]]},"26":{"position":[[1520,20]]}}}],["scf.electronictemperatur",{"_index":77,"t":{"4":{"position":[[1031,25]]},"6":{"position":[[897,25]]},"8":{"position":[[922,25]]},"12":{"position":[[875,25]]},"24":{"position":[[1619,25]]},"26":{"position":[[1399,25]]}}}],["scf.energycutoff",{"_index":80,"t":{"4":{"position":[[1081,16]]},"6":{"position":[[947,16]]},"8":{"position":[[972,16]]},"12":{"position":[[925,16]]},"24":{"position":[[1669,16]]},"26":{"position":[[1449,16]]}}}],["scf.hubbard.occup",{"_index":545,"t":{"24":{"position":[[1343,22]]}}}],["scf.hubbard.u",{"_index":544,"t":{"24":{"position":[[1304,13]]}}}],["scf.init.mixing.weight",{"_index":102,"t":{"4":{"position":[[1352,22]]},"6":{"position":[[1229,22]]},"8":{"position":[[1236,22]]},"12":{"position":[[1151,22]]},"24":{"position":[[1873,22]]},"26":{"position":[[1722,22]]}}}],["scf.kerker.factor",{"_index":562,"t":{"24":{"position":[[2001,17]]}}}],["scf.kgrid",{"_index":93,"t":{"4":{"position":[[1269,9]]},"6":{"position":[[1128,9]]},"8":{"position":[[1153,9]]},"12":{"position":[[1044,9]]},"24":{"position":[[1791,9]]},"26":{"position":[[1633,9]]}}}],["scf.lapack.dst",{"_index":89,"t":{"4":{"position":[[1207,15]]},"6":{"position":[[1066,15]]},"8":{"position":[[1091,15]]},"26":{"position":[[1571,15]]}}}],["scf.max.mixing.weight",{"_index":108,"t":{"4":{"position":[[1440,21]]},"6":{"position":[[1317,21]]},"8":{"position":[[1324,21]]},"12":{"position":[[1238,21]]},"24":{"position":[[1959,21]]},"26":{"position":[[1810,21]]}}}],["scf.maxit",{"_index":83,"t":{"4":{"position":[[1127,11]]},"6":{"position":[[986,11]]},"8":{"position":[[1011,11]]},"12":{"position":[[967,11]]},"24":{"position":[[1711,11]]},"26":{"position":[[1491,11]]}}}],["scf.min.mixing.weight",{"_index":105,"t":{"4":{"position":[[1396,21]]},"6":{"position":[[1273,21]]},"8":{"position":[[1280,21]]},"12":{"position":[[1194,21]]},"24":{"position":[[1916,21]]},"26":{"position":[[1766,21]]}}}],["scf.mixing.histori",{"_index":111,"t":{"4":{"position":[[1483,18]]},"6":{"position":[[1360,18]]},"8":{"position":[[1367,18]]},"12":{"position":[[1281,18]]},"24":{"position":[[2039,18]]},"26":{"position":[[1853,18]]}}}],["scf.mixing.startpulay",{"_index":114,"t":{"4":{"position":[[1517,21]]},"6":{"position":[[1394,21]]},"8":{"position":[[1401,21]]},"12":{"position":[[1314,21]]},"24":{"position":[[2072,21]]},"26":{"position":[[1887,21]]}}}],["scf.mixing.typ",{"_index":96,"t":{"4":{"position":[[1299,15]]},"6":{"position":[[1176,15]]},"8":{"position":[[1183,15]]},"12":{"position":[[1081,15]]},"24":{"position":[[1821,15],[3395,15]]},"26":{"position":[[1669,15]]}}}],["scf.nc.zeeman.orbit",{"_index":483,"t":{"20":{"position":[[1152,22]]}}}],["scf.slater.ratio",{"_index":555,"t":{"24":{"position":[[1518,16]]}}}],["scf.spinorbit.coupl",{"_index":74,"t":{"4":{"position":[[982,22]]},"6":{"position":[[848,22]]},"8":{"position":[[873,22]]},"20":{"position":[[1489,22]]}}}],["scf.spinpolar",{"_index":72,"t":{"4":{"position":[[945,20]]},"6":{"position":[[811,20]]},"8":{"position":[[836,20]]},"12":{"position":[[838,20]]},"20":{"position":[[133,20]]},"24":{"position":[[1586,20]]},"26":{"position":[[1365,20]]}}}],["scf.xctype",{"_index":66,"t":{"4":{"position":[[904,10]]},"6":{"position":[[770,10]]},"8":{"position":[[795,10]]},"12":{"position":[[793,10]]},"24":{"position":[[1248,10]]},"26":{"position":[[1324,10]]}}}],["scf.yukawa",{"_index":558,"t":{"24":{"position":[[1557,10]]}}}],["scheme",{"_index":481,"t":{"20":{"position":[[1091,7]]},"24":{"position":[[3480,8]]}}}],["script",{"_index":21,"t":{"4":{"position":[[14,6],[1784,6]]},"12":{"position":[[2404,7]]},"26":{"position":[[2304,7]]},"34":{"position":[[18,6],[160,6],[2803,6],[2886,6]]},"36":{"position":[[37,6],[124,6]]},"40":{"position":[[25,6]]}}}],["scripts/intel_oneapi_components_2023.1.sh",{"_index":722,"t":{"34":{"position":[[91,41]]}}}],["scripts/job.pb",{"_index":890,"t":{"40":{"position":[[53,15]]}}}],["scripts/openmx_gnu.sh",{"_index":839,"t":{"36":{"position":[[83,21]]}}}],["scripts/openmx_intel.sh",{"_index":783,"t":{"34":{"position":[[2843,23]]}}}],["search",{"_index":867,"t":{"36":{"position":[[1397,6]]}}}],["section",{"_index":422,"t":{"18":{"position":[[782,7]]}}}],["sed",{"_index":814,"t":{"34":{"position":[[4002,3],[4128,3],[4300,3],[4424,3]]},"36":{"position":[[1628,3],[1746,3],[1818,3],[1954,3]]}}}],["seek",{"_index":916,"t":{"40":{"position":[[686,4]]}}}],["select",{"_index":610,"t":{"28":{"position":[[244,6]]}}}],["select=2:ncpus=12:mpiprocs=12:mem=45gb",{"_index":893,"t":{"40":{"position":[[108,38]]}}}],["seq",{"_index":33,"t":{"4":{"position":[[182,4]]},"6":{"position":[[60,4]]},"8":{"position":[[58,4]]}}}],["sequenc",{"_index":416,"t":{"18":{"position":[[685,8]]}}}],["sequenti",{"_index":457,"t":{"20":{"position":[[526,10]]}}}],["serial",{"_index":458,"t":{"20":{"position":[[537,6]]}}}],["server",{"_index":690,"t":{"32":{"position":[[737,6]]}}}],["set",{"_index":162,"t":{"4":{"position":[[2257,3],[2469,4]]},"28":{"position":[[334,8],[347,3]]},"32":{"position":[[101,3],[1391,4]]},"34":{"position":[[3033,3]]},"36":{"position":[[269,3]]}}}],["sfll",{"_index":552,"t":{"24":{"position":[[1477,4]]}}}],["sfll|samf|cfll|camf",{"_index":553,"t":{"24":{"position":[[1484,20]]}}}],["sh",{"_index":745,"t":{"34":{"position":[[583,2],[704,2],[987,2],[1106,2],[1379,2],[1492,2],[1753,2],[1866,2],[2123,2],[2232,2],[2929,5]]},"36":{"position":[[167,5]]}}}],["share",{"_index":344,"t":{"16":{"position":[[307,5]]}}}],["shell",{"_index":20,"t":{"4":{"position":[[8,5]]},"34":{"position":[[2923,5]]},"36":{"position":[[161,5]]}}}],["si",{"_index":49,"t":{"4":{"position":[[381,2],[540,2],[598,2]]},"6":{"position":[[247,2],[406,2],[464,2]]},"8":{"position":[[326,2],[485,2],[543,2]]},"26":{"position":[[418,2],[585,2],[643,2],[701,2],[759,2],[817,2],[875,2],[933,2],[991,2]]}}}],["si7.0",{"_index":50,"t":{"4":{"position":[[384,5]]},"6":{"position":[[250,5]]},"8":{"position":[[329,5]]},"26":{"position":[[421,5]]}}}],["si_${alat",{"_index":190,"t":{"8":{"position":[[268,10]]}}}],["si_${grid",{"_index":174,"t":{"6":{"position":[[189,10]]}}}],["si_ecut_${cutoff",{"_index":45,"t":{"4":{"position":[[316,17]]}}}],["si_pbe19",{"_index":52,"t":{"4":{"position":[[397,8]]},"6":{"position":[[263,8]]},"8":{"position":[[342,8]]},"26":{"position":[[434,8]]}}}],["silent",{"_index":747,"t":{"34":{"position":[[642,6],[763,6],[1044,6],[1163,6],[1430,6],[1543,6],[1804,6],[1917,6],[2170,6],[2279,6]]}}}],["silicon",{"_index":584,"t":{"26":{"position":[[44,8],[211,7]]}}}],["silicon.band",{"_index":600,"t":{"26":{"position":[[2508,12],[2537,12]]}}}],["silicon.gnuband",{"_index":601,"t":{"26":{"position":[[2642,15]]}}}],["silicon.in",{"_index":595,"t":{"26":{"position":[[2333,10]]}}}],["silicon.out",{"_index":596,"t":{"26":{"position":[[2346,11],[2441,11]]}}}],["simple|rmm",{"_index":99,"t":{"4":{"position":[[1327,10]]},"6":{"position":[[1204,10]]},"8":{"position":[[1211,10]]},"12":{"position":[[1109,10]]},"24":{"position":[[1848,10]]},"26":{"position":[[1697,10]]}}}],["site",{"_index":447,"t":{"20":{"position":[[295,4]]}}}],["slab",{"_index":507,"t":{"22":{"position":[[178,4]]}}}],["soc",{"_index":495,"t":{"20":{"position":[[1479,3]]}}}],["sourc",{"_index":636,"t":{"30":{"position":[[227,6]]},"32":{"position":[[1527,6]]},"34":{"position":[[2377,6],[3378,6],[5018,6]]},"40":{"position":[[178,6],[397,6]]}}}],["speci",{"_index":215,"t":{"12":{"position":[[336,7]]},"20":{"position":[[553,7]]},"24":{"position":[[418,7]]},"26":{"position":[[363,7]]}}}],["species.numb",{"_index":46,"t":{"4":{"position":[[334,14]]},"6":{"position":[[200,14]]},"8":{"position":[[279,14]]},"12":{"position":[[344,14]]},"24":{"position":[[428,14]]},"26":{"position":[[371,14]]}}}],["specif",{"_index":866,"t":{"36":{"position":[[1373,8]]}}}],["specifi",{"_index":439,"t":{"20":{"position":[[191,10],[1099,9]]},"32":{"position":[[261,7]]}}}],["spectral",{"_index":417,"t":{"18":{"position":[[722,8]]}}}],["spin",{"_index":412,"t":{"18":{"position":[[610,4]]},"20":{"position":[[270,4],[639,4],[674,4],[727,4],[794,4],[885,4]]},"22":{"position":[[146,4]]},"24":{"position":[[2970,4]]}}}],["spinor",{"_index":444,"t":{"20":{"position":[[250,7]]}}}],["square.org",{"_index":201,"t":{"10":{"position":[[18,10]]}}}],["square.org/bugfixed/21oct17/patch${openmx_ver}.tar.gz",{"_index":797,"t":{"34":{"position":[[3105,54]]},"36":{"position":[[341,54]]}}}],["square.org/bugfixed/21oct17/patch3.9.9.tar.gz",{"_index":642,"t":{"30":{"position":[[319,45]]}}}],["square.org/openmx${minor_ver}.tar.gz",{"_index":799,"t":{"34":{"position":[[3193,37]]},"36":{"position":[[429,37]]}}}],["square.org/openmx_man3.9/node168.html",{"_index":429,"t":{"18":{"position":[[895,37]]}}}],["src/convergence/alat.sh",{"_index":180,"t":{"8":{"position":[[0,23]]}}}],["src/convergence/ecut.sh",{"_index":30,"t":{"4":{"position":[[122,23]]}}}],["src/convergence/kgrid.sh",{"_index":171,"t":{"6":{"position":[[0,24]]}}}],["src/diamond/diamond.in",{"_index":203,"t":{"12":{"position":[[96,22]]}}}],["src/nio/nio.in",{"_index":518,"t":{"24":{"position":[[188,14]]}}}],["src/sic/sic_primitive_bd.in",{"_index":393,"t":{"18":{"position":[[116,27]]}}}],["src/silicon/silicon.in",{"_index":586,"t":{"26":{"position":[[123,22]]}}}],["standalon",{"_index":782,"t":{"34":{"position":[[2792,10]]}}}],["start",{"_index":515,"t":{"24":{"position":[[96,5]]}}}],["state",{"_index":321,"t":{"14":{"position":[[300,6]]},"24":{"position":[[33,6],[3272,6]]}}}],["step",{"_index":297,"t":{"12":{"position":[[2463,4]]},"26":{"position":[[59,4],[2465,4]]}}}],["structur",{"_index":424,"t":{"18":{"position":[[821,9]]},"22":{"position":[[48,9]]},"28":{"position":[[139,9],[194,9]]}}}],["submit",{"_index":291,"t":{"12":{"position":[[2389,6]]},"26":{"position":[[2289,6]]}}}],["such",{"_index":342,"t":{"16":{"position":[[274,4],[863,4]]}}}],["sudo",{"_index":728,"t":{"34":{"position":[[284,4],[300,4],[699,4],[1101,4],[1487,4],[1861,4],[2227,4],[4698,4]]},"36":{"position":[[614,4],[633,4],[653,4],[1022,4],[2136,4]]}}}],["suggest",{"_index":370,"t":{"16":{"position":[[670,8]]}}}],["suitabl",{"_index":315,"t":{"14":{"position":[[108,9]]},"24":{"position":[[3430,8]]},"28":{"position":[[351,8]]}}}],["surfac",{"_index":499,"t":{"22":{"position":[[29,7]]}}}],["switch",{"_index":479,"t":{"20":{"position":[[1065,6],[1239,6]]},"24":{"position":[[3058,6]]}}}],["system",{"_index":225,"t":{"12":{"position":[[786,6]]},"24":{"position":[[1239,6]]},"26":{"position":[[1317,6]]},"30":{"position":[[109,6]]},"32":{"position":[[309,6]]}}}],["system.currrentdirectori",{"_index":41,"t":{"4":{"position":[[233,24]]},"6":{"position":[[106,24]]},"8":{"position":[[185,24]]},"12":{"position":[[131,24]]},"24":{"position":[[217,24]]},"26":{"position":[[158,24]]}}}],["system.nam",{"_index":44,"t":{"4":{"position":[[304,11]]},"6":{"position":[[177,11]]},"8":{"position":[[256,11]]},"12":{"position":[[172,11]]},"24":{"position":[[258,11]]},"26":{"position":[[199,11]]}}}],["system}.nc.xsf",{"_index":603,"t":{"28":{"position":[[80,15]]}}}],["system}.out",{"_index":420,"t":{"18":{"position":[[755,13]]}}}],["system}.unfold_orb",{"_index":410,"t":{"18":{"position":[[578,20]]}}}],["system}.unfold_orb{up",{"_index":414,"t":{"18":{"position":[[652,23]]}}}],["tabl",{"_index":915,"t":{"40":{"position":[[679,6]]}}}],["tail",{"_index":599,"t":{"26":{"position":[[2455,4]]}}}],["tar",{"_index":643,"t":{"30":{"position":[[365,3],[470,3]]},"34":{"position":[[3435,3],[3545,3]]},"36":{"position":[[1152,3],[1262,3]]}}}],["term",{"_index":358,"t":{"16":{"position":[[485,6]]}}}],["test",{"_index":788,"t":{"34":{"position":[[2978,6],[4925,5]]},"36":{"position":[[214,6],[2352,5]]},"38":{"position":[[19,5]]},"40":{"position":[[173,4]]}}}],["tetrahedron",{"_index":314,"t":{"14":{"position":[[86,11]]}}}],["therefor",{"_index":168,"t":{"4":{"position":[[2323,9]]}}}],["theta",{"_index":468,"t":{"20":{"position":[[694,6],[930,6]]}}}],["third",{"_index":331,"t":{"16":{"position":[[90,5]]}}}],["through",{"_index":910,"t":{"40":{"position":[[497,7]]}}}],["time",{"_index":886,"t":{"38":{"position":[[123,5]]}}}],["tip",{"_index":577,"t":{"24":{"position":[[3332,3]]},"40":{"position":[[488,3]]}}}],["tokyo.ac.jp/openmx3.9.tar.gz",{"_index":641,"t":{"30":{"position":[[267,28]]}}}],["tool",{"_index":917,"t":{"40":{"position":[[696,4]]}}}],["topolog",{"_index":500,"t":{"22":{"position":[[61,11]]}}}],["total",{"_index":4,"t":{"2":{"position":[[44,5]]},"4":{"position":[[1806,5],[2337,5]]}}}],["toward",{"_index":425,"t":{"18":{"position":[[831,7]]}}}],["transform",{"_index":351,"t":{"16":{"position":[[390,10]]}}}],["tri",{"_index":579,"t":{"24":{"position":[[3391,3]]},"36":{"position":[[1388,4]]}}}],["turn",{"_index":494,"t":{"20":{"position":[[1467,4]]}}}],["tutori",{"_index":905,"t":{"40":{"position":[[423,8]]}}}],["two",{"_index":442,"t":{"20":{"position":[[236,3]]}}}],["u",{"_index":582,"t":{"24":{"position":[[3452,1]]},"26":{"position":[[2183,1],[2230,1]]}}}],["ubuntu",{"_index":789,"t":{"34":{"position":[[2988,6]]},"36":{"position":[[224,6]]}}}],["under",{"_index":325,"t":{"16":{"position":[[22,5],[465,5]]},"24":{"position":[[160,5]]},"40":{"position":[[751,5]]}}}],["unfold",{"_index":423,"t":{"18":{"position":[[790,9]]}}}],["unfolding.desired_totalnkpt",{"_index":400,"t":{"18":{"position":[[280,27]]}}}],["unfolding.electronic.band",{"_index":394,"t":{"18":{"position":[[144,25]]}}}],["unfolding.kpoint",{"_index":403,"t":{"18":{"position":[[331,17],[521,17]]}}}],["unfolding.lowerbound",{"_index":395,"t":{"18":{"position":[[194,20]]}}}],["unfolding.nkpoint",{"_index":402,"t":{"18":{"position":[[311,17]]}}}],["unfolding.upperbound",{"_index":398,"t":{"18":{"position":[[238,20]]}}}],["unit=ang",{"_index":59,"t":{"4":{"position":[[528,9],[740,9]]},"6":{"position":[[394,9],[606,9]]},"8":{"position":[[473,9],[667,9]]},"20":{"position":[[351,8]]},"26":{"position":[[573,9],[1133,9]]}}}],["unpack=tru",{"_index":152,"t":{"4":{"position":[[2077,12]]},"6":{"position":[[1710,12]]},"8":{"position":[[1719,12]]}}}],["unpolar",{"_index":573,"t":{"24":{"position":[[2992,11]]}}}],["up",{"_index":464,"t":{"20":{"position":[[636,2]]}}}],["updat",{"_index":730,"t":{"34":{"position":[[293,6]]},"36":{"position":[[623,6]]}}}],["upgrad",{"_index":841,"t":{"36":{"position":[[642,7]]}}}],["upon",{"_index":353,"t":{"16":{"position":[[411,4]]},"34":{"position":[[3008,4]]},"36":{"position":[[244,4]]}}}],["upper",{"_index":169,"t":{"4":{"position":[[2385,5]]}}}],["us",{"_index":136,"t":{"4":{"position":[[1842,5]]},"12":{"position":[[2373,5],[2587,5]]},"14":{"position":[[79,3]]},"16":{"position":[[713,4],[832,4],[925,3]]},"20":{"position":[[842,4],[1376,3]]},"26":{"position":[[2273,5],[2589,5]]},"32":{"position":[[336,5],[750,5],[1010,3],[1591,5]]},"34":{"position":[[8,3],[2935,3]]},"36":{"position":[[23,3],[62,5],[173,3]]},"40":{"position":[[410,4]]}}}],["user",{"_index":336,"t":{"16":{"position":[[189,5]]}}}],["usr/lib/x86_64",{"_index":858,"t":{"36":{"position":[[910,15],[971,15],[1033,15],[1083,15]]}}}],["utot\\",{"_index":131,"t":{"4":{"position":[[1742,10]]},"6":{"position":[[1613,10]]},"8":{"position":[[1620,10]]}}}],["uuu",{"_index":514,"t":{"24":{"position":[[83,4]]}}}],["vacuum",{"_index":508,"t":{"22":{"position":[[200,6]]}}}],["vari",{"_index":28,"t":{"4":{"position":[[95,7]]}}}],["variabl",{"_index":658,"t":{"32":{"position":[[117,10],[188,10],[848,9]]}}}],["variou",{"_index":7,"t":{"2":{"position":[[70,7]]},"34":{"position":[[171,7]]},"40":{"position":[[527,7]]}}}],["vector",{"_index":258,"t":{"12":{"position":[[1804,6]]},"24":{"position":[[2499,6]]},"28":{"position":[[304,8]]}}}],["verifi",{"_index":884,"t":{"38":{"position":[[28,6]]}}}],["version",{"_index":630,"t":{"30":{"position":[[177,7]]},"34":{"position":[[56,7]]}}}],["via",{"_index":292,"t":{"12":{"position":[[2396,3]]},"26":{"position":[[2296,3]]}}}],["view",{"_index":383,"t":{"16":{"position":[[946,4]]}}}],["viewer",{"_index":912,"t":{"40":{"position":[[551,6]]}}}],["visit",{"_index":385,"t":{"16":{"position":[[978,5]]}}}],["voronoi.charg",{"_index":567,"t":{"24":{"position":[[2372,14]]}}}],["vs",{"_index":150,"t":{"4":{"position":[[2063,2]]},"6":{"position":[[1696,2]]},"8":{"position":[[1705,2]]}}}],["w",{"_index":267,"t":{"12":{"position":[[1910,1],[1939,1]]}}}],["want",{"_index":387,"t":{"18":{"position":[[7,4]]}}}],["warn",{"_index":687,"t":{"32":{"position":[[676,7]]}}}],["warranti",{"_index":374,"t":{"16":{"position":[[730,10]]}}}],["wave",{"_index":164,"t":{"4":{"position":[[2273,4],[2458,4]]},"20":{"position":[[202,4]]}}}],["way",{"_index":369,"t":{"16":{"position":[[661,3]]}}}],["wc",{"_index":900,"t":{"40":{"position":[[282,2]]}}}],["websit",{"_index":625,"t":{"30":{"position":[[27,7]]}}}],["weight",{"_index":418,"t":{"18":{"position":[[731,7]]}}}],["wget",{"_index":638,"t":{"30":{"position":[[240,4],[296,4]]},"34":{"position":[[371,4],[836,4],[1234,4],[1608,4],[1982,4],[3414,4],[3527,4]]},"36":{"position":[[895,4],[1131,4],[1244,4]]}}}],["without",{"_index":512,"t":{"24":{"position":[[57,7],[3288,7]]}}}],["work",{"_index":323,"t":{"16":{"position":[[5,4],[120,4]]},"24":{"position":[[145,4]]},"32":{"position":[[1661,8]]},"34":{"position":[[3621,8],[4765,8]]},"36":{"position":[[1338,8],[2202,8]]},"40":{"position":[[736,4]]}}}],["workspaces/openmx3.9/dft_data19",{"_index":43,"t":{"4":{"position":[[271,32]]},"6":{"position":[[144,32]]},"8":{"position":[[223,32]]}}}],["workspaces/openmx3.9/work/openmx",{"_index":127,"t":{"4":{"position":[[1655,33]]},"6":{"position":[[1530,33]]},"8":{"position":[[1537,33]]}}}],["x",{"_index":233,"t":{"12":{"position":[[1071,1],[1076,1],[1879,1],[1908,1],[2003,1]]},"20":{"position":[[568,1]]},"26":{"position":[[2134,1],[2181,1]]}}}],["xcrysden",{"_index":605,"t":{"28":{"position":[[157,9],[167,8],[516,9]]}}}],["xe_2015",{"_index":660,"t":{"32":{"position":[[140,7],[756,7],[980,9]]}}}],["xe_2018",{"_index":693,"t":{"32":{"position":[[960,7],[1002,7]]},"40":{"position":[[227,7]]}}}],["xf",{"_index":807,"t":{"34":{"position":[[3440,2],[3550,2]]},"36":{"position":[[1157,2],[1267,2]]}}}],["xhost",{"_index":697,"t":{"32":{"position":[[1073,5],[1171,5]]},"34":{"position":[[2502,5],[2600,5],[3692,5],[3792,5],[4168,5],[4342,5]]}}}],["xsf",{"_index":607,"t":{"28":{"position":[[211,4]]}}}],["y",{"_index":461,"t":{"20":{"position":[[583,1]]},"34":{"position":[[318,1]]},"36":{"position":[[651,1],[695,1]]}}}],["y%m%d%h%m%",{"_index":803,"t":{"34":{"position":[[3322,16]]},"36":{"position":[[558,16]]}}}],["z",{"_index":462,"t":{"20":{"position":[[598,1]]},"24":{"position":[[2572,1]]}}}],["zxvf",{"_index":644,"t":{"30":{"position":[[370,4],[475,4]]}}}]],"pipeline":["stemmer"]}}] \ No newline at end of file +[{"documents":[{"i":1,"t":"Convergence tests","u":"/openmx/convergence","b":[]},{"i":9,"t":"DFT+U calculation","u":"/openmx/dft-u","b":[]},{"i":11,"t":"License","u":"/openmx/license","b":[]},{"i":13,"t":"Resources","u":"/openmx/resources","b":[]},{"i":15,"t":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","b":[]},{"i":17,"t":"Bandstructure and DOS of diamond","u":"/openmx/diamond","b":[]},{"i":21,"t":"Spin Orbit Coupling","u":"/openmx/soc","b":[]},{"i":25,"t":"Bandstructure calculation for silicon","u":"/openmx/silicon","b":[]},{"i":27,"t":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","b":[]},{"i":29,"t":"Setting up OpenMX","u":"/openmx/","b":[]}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/1",[0,2.138,1,2.138]],["t/9",[2,2.138,3,1.59]],["t/11",[4,2.617]],["t/13",[5,2.617]],["t/15",[6,1.344,7,1.808,8,1.039]],["t/17",[8,1.039,9,1.808,10,1.808]],["t/21",[6,1.344,11,1.808,12,1.808]],["t/25",[3,1.344,8,1.039,13,1.808]],["t/27",[14,1.808,15,1.808,16,1.808]],["t/29",[17,1.808,18,1.808,19,1.808]]],"invertedIndex":[["bandstructur",{"_index":8,"t":{"15":{"position":[[25,13]]},"17":{"position":[[0,13]]},"25":{"position":[[0,13]]}}}],["calcul",{"_index":3,"t":{"9":{"position":[[6,11]]},"25":{"position":[[14,11]]}}}],["converg",{"_index":0,"t":{"1":{"position":[[0,11]]}}}],["coupl",{"_index":12,"t":{"21":{"position":[[11,8]]}}}],["decomposit",{"_index":7,"t":{"15":{"position":[[8,13]]}}}],["dft+u",{"_index":2,"t":{"9":{"position":[[0,5]]}}}],["diamond",{"_index":10,"t":{"17":{"position":[[25,7]]}}}],["do",{"_index":9,"t":{"17":{"position":[[18,3]]}}}],["licens",{"_index":4,"t":{"11":{"position":[[0,7]]}}}],["magnet",{"_index":15,"t":{"27":{"position":[[12,8]]}}}],["moment",{"_index":16,"t":{"27":{"position":[[21,6]]}}}],["openmx",{"_index":19,"t":{"29":{"position":[[11,6]]}}}],["orbit",{"_index":6,"t":{"15":{"position":[[0,7]]},"21":{"position":[[5,5]]}}}],["resourc",{"_index":5,"t":{"13":{"position":[[0,9]]}}}],["set",{"_index":17,"t":{"29":{"position":[[0,7]]}}}],["silicon",{"_index":13,"t":{"25":{"position":[[30,7]]}}}],["spin",{"_index":11,"t":{"21":{"position":[[0,4]]}}}],["test",{"_index":1,"t":{"1":{"position":[[12,5]]}}}],["up",{"_index":18,"t":{"29":{"position":[[8,2]]}}}],["visual",{"_index":14,"t":{"27":{"position":[[0,11]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":3,"t":"Cutoff energy","u":"/openmx/convergence","h":"#cutoff-energy","p":1},{"i":5,"t":"k-grid density","u":"/openmx/convergence","h":"#k-grid-density","p":1},{"i":7,"t":"Lattice constant","u":"/openmx/convergence","h":"#lattice-constant","p":1},{"i":19,"t":"Density of States (DOS)","u":"/openmx/diamond","h":"#density-of-states-dos","p":17},{"i":23,"t":"Bulk and surface bands for Bi2Se3","u":"/openmx/soc","h":"#bulk-and-surface-bands-for-bi2se3","p":21},{"i":31,"t":"Using Intel libraries","u":"/openmx/","h":"#using-intel-libraries","p":29},{"i":33,"t":"Install Intel oneAPI","u":"/openmx/","h":"#install-intel-oneapi","p":29},{"i":35,"t":"Using GNU libraries","u":"/openmx/","h":"#using-gnu-libraries","p":29},{"i":37,"t":"Verify installation","u":"/openmx/","h":"#verify-installation","p":29},{"i":39,"t":"Example PBS script","u":"/openmx/","h":"#example-pbs-script","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/3",[0,2.256,1,2.256]],["t/5",[2,1.936,3,1.936,4,1.44]],["t/7",[5,2.256,6,2.256]],["t/19",[4,1.44,7,1.936,8,1.936]],["t/23",[9,1.695,10,1.695,11,1.695,12,1.695]],["t/31",[13,1.44,14,1.44,15,1.44]],["t/33",[14,1.44,16,1.44,17,1.936]],["t/35",[13,1.44,15,1.44,18,1.936]],["t/37",[16,1.678,19,2.256]],["t/39",[20,1.936,21,1.936,22,1.936]]],"invertedIndex":[["band",{"_index":11,"t":{"23":{"position":[[17,5]]}}}],["bi2se3",{"_index":12,"t":{"23":{"position":[[27,6]]}}}],["bulk",{"_index":9,"t":{"23":{"position":[[0,4]]}}}],["constant",{"_index":6,"t":{"7":{"position":[[8,8]]}}}],["cutoff",{"_index":0,"t":{"3":{"position":[[0,6]]}}}],["densiti",{"_index":4,"t":{"5":{"position":[[7,7]]},"19":{"position":[[0,7]]}}}],["do",{"_index":8,"t":{"19":{"position":[[18,5]]}}}],["energi",{"_index":1,"t":{"3":{"position":[[7,6]]}}}],["exampl",{"_index":20,"t":{"39":{"position":[[0,7]]}}}],["gnu",{"_index":18,"t":{"35":{"position":[[6,3]]}}}],["grid",{"_index":3,"t":{"5":{"position":[[2,4]]}}}],["instal",{"_index":16,"t":{"33":{"position":[[0,7]]},"37":{"position":[[7,12]]}}}],["intel",{"_index":14,"t":{"31":{"position":[[6,5]]},"33":{"position":[[8,5]]}}}],["k",{"_index":2,"t":{"5":{"position":[[0,1]]}}}],["lattic",{"_index":5,"t":{"7":{"position":[[0,7]]}}}],["librari",{"_index":15,"t":{"31":{"position":[[12,9]]},"35":{"position":[[10,9]]}}}],["oneapi",{"_index":17,"t":{"33":{"position":[[14,6]]}}}],["pb",{"_index":21,"t":{"39":{"position":[[8,3]]}}}],["script",{"_index":22,"t":{"39":{"position":[[12,6]]}}}],["state",{"_index":7,"t":{"19":{"position":[[11,6]]}}}],["surfac",{"_index":10,"t":{"23":{"position":[[9,7]]}}}],["us",{"_index":13,"t":{"31":{"position":[[0,5]]},"35":{"position":[[0,5]]}}}],["verifi",{"_index":19,"t":{"37":{"position":[[0,6]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":1,"t":"It is good idea to check the convergence of total energy with respect various","s":"Convergence tests","u":"/openmx/convergence","p":1},{"i":9,"t":"We will calculate the density of states for NiO with and without including","s":"DFT+U calculation","u":"/openmx/dft-u","p":9},{"i":11,"t":"CC-BY","s":"License","u":"/openmx/license","p":11},{"i":13,"t":"- http://www.openmx-square.org","s":"Resources","u":"/openmx/resources","p":13},{"i":15,"t":"If you want to decompose the individual orbital contributions on the","s":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","p":15},{"i":17,"t":"We will run the bandstructure calculation from the OpenMX example file. Here is","s":"Bandstructure and DOS of diamond","u":"/openmx/diamond","p":17},{"i":21,"t":"In order to perform fully relativistic calculation:","s":"Spin Orbit Coupling","u":"/openmx/soc","p":21},{"i":25,"t":"Here we will calculate the bandstructure of silicon. First step is to perform","s":"Bandstructure calculation for silicon","u":"/openmx/silicon","p":25},{"i":27,"t":"While performing non-colinear magnetic calculations, you will find a file named","s":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","p":27},{"i":29,"t":"Please refer to the OpenMX website for detailed","s":"Setting up OpenMX","u":"/openmx/","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/1",[0,1.665,1,1.665,2,1.665,3,1.665,4,1.665,5,1.665,6,1.665,7,1.665]],["t/9",[8,0.663,9,1.906,10,1.906,11,1.906,12,1.906,13,1.906]],["t/11",[14,2.989]],["t/13",[15,2.684,16,2.684]],["t/15",[17,2.055,18,2.055,19,2.055,20,2.055,21,2.055]],["t/17",[8,0.618,22,1.777,23,1.321,24,1.321,25,1.777,26,1.321,27,1.321]],["t/21",[8,0.715,28,2.055,29,1.181,30,2.055,31,2.055]],["t/25",[8,0.618,23,1.321,27,1.321,29,1.021,32,1.777,33,1.777,34,1.777]],["t/27",[8,0.579,26,1.238,29,0.957,35,1.665,36,1.665,37,1.665,38,1.665,39,1.665]],["t/29",[24,1.528,40,2.055,41,2.055,42,2.055,43,2.055]]],"invertedIndex":[["bandstructur",{"_index":23,"t":{"17":{"position":[[16,13]]},"25":{"position":[[27,13]]}}}],["calcul",{"_index":8,"t":{"9":{"position":[[8,9]]},"17":{"position":[[30,11]]},"21":{"position":[[39,12]]},"25":{"position":[[13,9]]},"27":{"position":[[39,13]]}}}],["cc",{"_index":14,"t":{"11":{"position":[[0,2]]}}}],["check",{"_index":2,"t":{"1":{"position":[[19,5]]}}}],["colinear",{"_index":36,"t":{"27":{"position":[[21,8]]}}}],["contribut",{"_index":21,"t":{"15":{"position":[[48,13]]}}}],["converg",{"_index":3,"t":{"1":{"position":[[29,11]]}}}],["decompos",{"_index":18,"t":{"15":{"position":[[15,9]]}}}],["densiti",{"_index":9,"t":{"9":{"position":[[22,7]]}}}],["detail",{"_index":43,"t":{"29":{"position":[[39,8]]}}}],["energi",{"_index":5,"t":{"1":{"position":[[50,6]]}}}],["exampl",{"_index":25,"t":{"17":{"position":[[58,7]]}}}],["file",{"_index":26,"t":{"17":{"position":[[66,5]]},"27":{"position":[[69,4]]}}}],["find",{"_index":38,"t":{"27":{"position":[[62,4]]}}}],["first",{"_index":33,"t":{"25":{"position":[[53,5]]}}}],["fulli",{"_index":30,"t":{"21":{"position":[[20,5]]}}}],["good",{"_index":0,"t":{"1":{"position":[[6,4]]}}}],["here",{"_index":27,"t":{"17":{"position":[[72,4]]},"25":{"position":[[0,4]]}}}],["http://www.openmx",{"_index":15,"t":{"13":{"position":[[2,17]]}}}],["idea",{"_index":1,"t":{"1":{"position":[[11,4]]}}}],["includ",{"_index":13,"t":{"9":{"position":[[65,9]]}}}],["individu",{"_index":19,"t":{"15":{"position":[[29,10]]}}}],["magnet",{"_index":37,"t":{"27":{"position":[[30,8]]}}}],["name",{"_index":39,"t":{"27":{"position":[[74,5]]}}}],["nio",{"_index":11,"t":{"9":{"position":[[44,3]]}}}],["non",{"_index":35,"t":{"27":{"position":[[17,3]]}}}],["openmx",{"_index":24,"t":{"17":{"position":[[51,6]]},"29":{"position":[[20,6]]}}}],["orbit",{"_index":20,"t":{"15":{"position":[[40,7]]}}}],["order",{"_index":28,"t":{"21":{"position":[[3,5]]}}}],["perform",{"_index":29,"t":{"21":{"position":[[12,7]]},"25":{"position":[[70,7]]},"27":{"position":[[6,10]]}}}],["pleas",{"_index":40,"t":{"29":{"position":[[0,6]]}}}],["refer",{"_index":41,"t":{"29":{"position":[[7,5]]}}}],["relativist",{"_index":31,"t":{"21":{"position":[[26,12]]}}}],["respect",{"_index":6,"t":{"1":{"position":[[62,7]]}}}],["run",{"_index":22,"t":{"17":{"position":[[8,3]]}}}],["silicon",{"_index":32,"t":{"25":{"position":[[44,8]]}}}],["square.org",{"_index":16,"t":{"13":{"position":[[20,10]]}}}],["state",{"_index":10,"t":{"9":{"position":[[33,6]]}}}],["step",{"_index":34,"t":{"25":{"position":[[59,4]]}}}],["total",{"_index":4,"t":{"1":{"position":[[44,5]]}}}],["variou",{"_index":7,"t":{"1":{"position":[[70,7]]}}}],["want",{"_index":17,"t":{"15":{"position":[[7,4]]}}}],["websit",{"_index":42,"t":{"29":{"position":[[27,7]]}}}],["without",{"_index":12,"t":{"9":{"position":[[57,7]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":29,"t":"openmx,first principles calculation,density functional theory,DFT,bandstructure calculation","s":"Setting up OpenMX","u":"/openmx/","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/29",[0,0.288,1,0.288,2,0.288,3,0.288,4,0.288,5,0.288]]],"invertedIndex":[["calcul",{"_index":5,"t":{"29":{"position":[[80,11]]}}}],["calculation,dens",{"_index":2,"t":{"29":{"position":[[24,19]]}}}],["function",{"_index":3,"t":{"29":{"position":[[44,10]]}}}],["openmx,first",{"_index":0,"t":{"29":{"position":[[0,12]]}}}],["principl",{"_index":1,"t":{"29":{"position":[[13,10]]}}}],["theory,dft,bandstructur",{"_index":4,"t":{"29":{"position":[[55,24]]}}}]],"pipeline":["stemmer"]}},{"documents":[{"i":2,"t":"It is good idea to check the convergence of total energy with respect various parameters of our calculation e.g., kinetic energy cutoff, k-grid density, lattice constant etc.","s":"Convergence tests","u":"/openmx/convergence","h":"","p":1},{"i":4,"t":"Here is shell script example to programmatically create input files and run calculations while varying certain parameter: src/convergence/ecut.sh #!/bin/sh NAME=\"ecut\" for CUTOFF in `seq 10 5 50` do cat > ${NAME}_${CUTOFF}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_ecut_${CUTOFF} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff ${CUTOFF} # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 5 5 5 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${CUTOFF}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${CUTOFF}.in > ${NAME}_${CUTOFF}.out grep -E \"Utot\\s+=\" ${NAME}_${CUTOFF}.out done The script will print out total energy for each cutoff energy used. We can plot the result: import numpy as np import matplotlib.pyplot as plt %matplotlib inline plt.rcParams[\"figure.dpi\"]=150 plt.rcParams[\"figure.facecolor\"]=\"white\" ecut, etot = np.loadtxt(\"../src/convergence/ecut-vs-etot.dat\", unpack=True) plt.plot(ecut, etot, \"o-\", markersize=5) plt.xlabel(\"$E_{cutoff}$ (Ry)\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show() note The cutoff energy in OpenMX is not for the basis set as in plane wave methods, but for the numerical integrations. Therefore the total energy does not have to converge from the upper energy region with respect to the cutoff energy like that of plane wave basis set.","s":"Cutoff energy","u":"/openmx/convergence","h":"#cutoff-energy","p":1},{"i":6,"t":"src/convergence/kgrid.sh #!/bin/sh NAME=\"Kgrid\" for GRID in `seq 2 10` do cat > ${NAME}_${GRID}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_${GRID} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 50 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid ${GRID} ${GRID} ${GRID} # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${GRID}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${GRID}.in > ${NAME}_${GRID}.out grep -E \"Utot\\s+=\" ${NAME}_${GRID}.out done k, etot = np.loadtxt(\"../src/convergence/kgrid-vs-etot.dat\", unpack=True) plt.plot(k, etot, \"o-\", markersize=5) plt.xlabel(\"k_grid\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show()","s":"k-grid density","u":"/openmx/convergence","h":"#k-grid-density","p":1},{"i":8,"t":"src/convergence/alat.sh #!/bin/sh NAME=\"alat\" for ALAT in `seq 5 0.1 6` do ALAT2=$(echo \"scale=7;${ALAT}/2\" | bc) ALAT4=$(echo \"scale=7;${ALAT}/4\" | bc) cat > ${NAME}_${ALAT}.in << EOF System.CurrrentDirectory ./ DATA.PATH /workspaces/openmx3.9/DFT_DATA19 System.Name Si_${ALAT} Species.Number 1 Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization Off # On|Off|NC scf.SpinOrbit.Coupling Off # On|Off, default=off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 50 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 8 8 8 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) EOF echo \"Calculating ${NAME}_${ALAT}\" mpirun -np 4 /workspaces/openmx3.9/work/openmx ${NAME}_${ALAT}.in > ${NAME}_${ALAT}.out grep -E \"Utot\\s+=\" ${NAME}_${ALAT}.out done alat, etot = np.loadtxt(\"../src/convergence/alat-vs-etot.dat\", unpack=True) plt.plot(alat, etot, \"o-\", markersize=5) plt.xlabel(\"$a_{lat}$ ($\\\\AA$)\") plt.ylabel(\"$E_{tot}$ (Ry)\") plt.show()","s":"Lattice constant","u":"/openmx/convergence","h":"#lattice-constant","p":1},{"i":10,"t":"We will calculate the density of states for NiO with and without including Hubbard UUU. We will start from the example input file for NiO (check work directory under OpenMX installation). src/NiO/NiO.in # File Name # System.CurrrentDirectory ./ # default=./ System.Name nio level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 # Definition of Atomic Species # Species.Number 2 # Atoms # Atoms.Number 4 Atoms.SpeciesAndCoordinates.Unit AU # Ang|AU Atoms.UnitVectors.Unit AU # Ang|AU # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|GGA-PBE # DFT+U part # scf.Hubbard.U On # On|Off, default=off scf.Hubbard.Occupation dual # onsite|full|dual, default=dual scf.DFTU.Type 2 # 1:Simplified(Dudarev)|2:General, default=1 scf.dc.Type sFLL # sFLL|sAMF|cFLL|cAMF, default=sFLL scf.Slater.Ratio 0.625 # default=0.625 scf.Yukawa off # default=off scf.SpinPolarization On # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 200 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.Kgrid 6 6 6 # means 4x4x4 scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.20 # default=0.30 scf.Min.Mixing.Weight 0.01 # default=0.001 scf.Max.Mixing.Weight 0.30 # default=0.40 scf.Kerker.factor 1.00 # default=1.00 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.criterion 1.0e-7 # default=1.0e-6 (Hartree) # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 0.05 # default=0.5 (fs) MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) # Band dispersion # Voronoi.Charge on Band.dispersion off # on|off, default=off # if # MO output # MO.fileout off # on|off num.HOMOs 1 # default=1 num.LUMOs 1 # default=1 MO.Nkpoint 1 # default=1 # DOS and LDOS # Dos.fileout on # on|off , default=off Dos.Erange -10.0 10.0 # default = -20 20 Dos.Kgrid 9 9 9 # default = Kgrid1 Kgrid2 Kgrid3 # output Hamiltonian and overlap # HS.fileout off # on|off, default=off note If the initial spin configuration is unpolarized for LDA+U calculations, it is required to provide the switch for enhancement of orbital polarization in the LDA+U method in the last column of Atoms.SpeciesAndCoordinates, on means that the enhancement is made, off means no enhancement. Here we compare the density of states with and without considering electronic correlation. tip If you have difficulty with SCF convergence, you might try scf.Mixing.Type Rmm-Diish which is suitable for the plus U method and the constraint schemes. Find more details here.","s":"DFT+U calculation","u":"/openmx/dft-u","h":"","p":9},{"i":12,"t":"This work is licensed under a Creative Commons Attribution 4.0 International License. Any third party materials in this work are not included in the article’s Creative Commons license, and users will need to obtain permission from the respective license holder to reproduce such materials. You are free to: Share — copy and redistribute the material in any medium or format. Adapt — remix, transform, and build upon the material for any purpose, even commercially. Under the following terms: Attribution — You must give appropriate credit, provide a link to the license, and indicate if changes were made. You may do so in any reasonable manner, but not in any way that suggests the licensor endorses you or your use. Notices: No warranties are given. The license may not give you all of the permissions necessary for your intended use. For example, other rights such as publicity, privacy, or moral rights may limit how you use the material. To view full copy of this license, visit http://creativecommons.org/licenses/by/4.0/","s":"License","u":"/openmx/license","h":"","p":11},{"i":14,"t":"http://www.openmx-square.org","s":"Resources","u":"/openmx/resources","h":"","p":13},{"i":16,"t":"If you want to decompose the individual orbital contributions on the bandstructure, here are the relevant keywords: src/SiC/SiC_Primitive_BD.in Unfolding.Electronic.Band on # on|off default=off Unfolding.LowerBound -10.0 # default=-10 eV Unfolding.UpperBound 6.0 # default= 10 eV Unfolding.desired_totalnkpt 30 Unfolding.Nkpoint 4 The orbital contributions are saved in {system}.unfold_orb. In case of spin polarized calculation, there will be {system}.unfold_orb{up, dn}. The sequence of the orbitally decomposed spectral weights can be found in {system}.out; look for the section Unfolding calculation for band structure towards the bottom of the file. More details: http://www.openmx-square.org/openmx_man3.9/node168.html","s":"Orbital decomposition of bandstructure","u":"/openmx/orbital-projection","h":"","p":15},{"i":18,"t":"We will run the bandstructure calculation from the OpenMX example file. Here is the input file: src/diamond/diamond.in # File Name System.CurrrentDirectory ./ # default=./ System.Name diamond DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # Definition of Atomic Species Species.Number 1 # Atoms Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # SCF or Electronic System scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization off # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 150.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # DC|GDC|Cluster|Band scf.Kgrid 7 7 7 # means n1 x n2 x n3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Init.Mixing.Weight 0.30 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.700 # default=0.40 scf.Mixing.History 7 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) # # MD or Geometry Optimization # MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH MD.maxIter 1 # default=1 MD.TimeStep 1 # default=0.5 (fs) MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr) # Band dispersion # Band.dispersion on # on|off, default=off # if # MO output # MO.fileout off # on|off num.HOMOs 1 # default=2 num.LUMOs 1 # default=2 MO.Nkpoint 2 # default=1 # # DOS and PDOS # Dos.fileout on # on|off, default=off Dos.Erange -25.0 20.0 # default = -20 20 Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3 FermiSurfer.fileout on We can run the calculation using mpirun or submit via job-script: mpirun -np 12 openmx diamond.in > diamond.out Next step is to extract bandstructure data from diamond.Band file: bandgnu13 diamond.Band Finally, we can plot the bandstructure using gnuplot or any plotting program of your choice: gnuplot diamond.GNUBAND","s":"Bandstructure and DOS of diamond","u":"/openmx/diamond","h":"","p":17},{"i":20,"t":"DosMain diamond.Dos.val diamond.Dos.vec It will ask few options interactively. Use of tetrahedron method is suitable. The output file diamond.DOS.Tetrahedron will contain the energy, DOS and integrated DOS columns. While running the DosMain program, you can also choose PDOS for projected density of states for each orbitals.","s":"Density of States (DOS)","u":"/openmx/diamond","h":"#density-of-states-dos","p":17},{"i":22,"t":"In order to perform fully relativistic calculation: (A) Full relativistic effects can only be applied in non-collinear calculations. scf.SpinPolarization NC # On|Off|NC When the option NC is specified, wave functions are expressed by a two component spinor, and initial spin orientation of each site should be provided: Col Description 1 sequential serial number 2 species name 3 x-coordinate 4 y-coordinate 5 z-coordinate 6 initial occupation for up spin 7 initial occupation for down spin 8 Euler angle, theta, of the magnetic field for spin magnetic moment 9 Euler angle, phi, of the magnetic field for spin magnetic moment. Also, the 8th and 9th are used to generate the initial non-collinear spin charge distribution 10 the Euler angle, theta, of the magnetic field for orbital magnetic moment 11 the Euler angle, phi, of the magnetic field for orbital magnetic moment 12 switch for the constraint schemes specified by the keywords scf.Constraint.NC.Spin and scf.NC.Zeeman.Orbital. 1 means that the constraint is applied, and 0 no constraint. 13 switch for enhancement of orbital polarization in the LDA+U method, on means that the enhancement is made, off means no enhancement. (B) Use jjj-dependent pseudopotential, i.e., it incorporates full relativistic correction. (C) Turn on the soc flag: scf.SpinOrbit.Coupling on # On|Off, default=off","s":"Spin Orbit Coupling","u":"/openmx/soc","h":"","p":21},{"i":24,"t":"Here we compare the bulk and surface electronic structure of topological insulating Bi2Se3. In both cases we consider noncollinear magnetism with spin orbit coupling. In case of slab calculation 10 Å vacuum is introduced among the layers.","s":"Bulk and surface bands for Bi2Se3","u":"/openmx/soc","h":"#bulk-and-surface-bands-for-bi2se3","p":21},{"i":26,"t":"Here we will calculate the bandstructure of silicon. First step is to perform the scf calculation. Here is our input file: src/silicon/silicon.in # File Name System.CurrrentDirectory ./ # default=./ System.Name silicon DATA.PATH /home/svu/slspkd/openmx3.9/DFT_DATA19 level.of.stdout 1 # default=1 (1-3) level.of.fileout 0 # default=1 (0-2) # Definition of Atomic Species Species.Number 1 # Atoms Atoms.Number 8 Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.UnitVectors.Unit Ang # Ang|AU # SCF or Electronic System scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 160.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 7 7 7 # means nk1xnk2xnk3 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-8 # default=1.0e-6 (Hartree) Band.dispersion on # on|off, default=off Band.Nkpath 4 We can run the calculation using mpirun or submit via job-script: mpirun -np 12 openmx silicon.in > silicon.out While the calculation is running, you can monitor the convergence by: grep \"dUele\" silicon.out | tail Next step is to extract bandstructure data from silicon.Band file: bandgnu13 silicon.Band Finally, we can plot the bandstructure using gnuplot or any program of your choice: gnuplot silicon.GNUBAND","s":"Bandstructure calculation for silicon","u":"/openmx/silicon","h":"","p":25},{"i":28,"t":"While performing non-colinear magnetic calculations, you will find a file named {system}.nc.xsf in the output directory. You can open this structure file in XCrySDen. XCrySDen Menu: File → Open Structure → Open XSF. Then go to Display menu and select Forces. You may need to adjust scaling for the force vectors, go to Modify → Force Settings and set suitable Length factor. You can change the background color from black from the Palette Menu which is located in the left of File menu. Here is an example output in XCrySDen:","s":"Visualizing Magnetic Moment","u":"/openmx/moment-visualization","h":"","p":27},{"i":30,"t":"Please refer to the OpenMX website for detailed documentations. The installation options will depend on your system architecture and available libraries. I am installing OpenMX version 3.9.9 at one of NUS HPC clusters. Get the source code: wget http://t-ozaki.issp.u-tokyo.ac.jp/openmx3.9.tar.gz wget http://www.openmx-square.org/bugfixed/21Oct17/patch3.9.9.tar.gz tar -zxvf openmx3.9.tar.gz rm openmx3.9.tar.gz mv patch3.9.9.tar.gz openmx3.9/source cd openmx3.9/source tar -zxvf patch3.9.9.tar.gz rm patch3.9.9.tar.gz","s":"Setting up OpenMX","u":"/openmx/","h":"","p":29},{"i":32,"t":"If you already have Intel OneAPI/Math Kernel libraries installed, load the respective modulefiles or set environment variables: module load xe_2015 You may check the necessary environment variables: echo $LD_LIBRARY_PATH echo $MKLROOT env Open the makefile and specify CC, FC, and LIB flags according to your system and libraries. I am using MPI and Intel Math Kernel Libraries. CC = mpicc -O3 -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpif90 -O3 -qopenmp -I${MKLROOT}/include/fftw LIB= -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore warning Currently I found some issues with the Intel license server while using xe_2015 module at NUS HPC clusters. After the module load, you need to export following ENV variable: export \"INTEL_LICENSE_FILE=/app1/centos6.3/Intel/xe_2015/composer_xe_2015.3.187/licenses\" If you have xe_2018 (instead of xe_2015): module load xe_2018 Use following flags: MKLROOT = /opt/intel/mkl CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore Once you are set, compile and build the executables: make -j8 all make install Compile the DosMain program: make DosMain There is bandgnu13.c in the source directory, which resulted in error. It needs be compiled using gcc: module purge gcc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ Optionally you may add the openmx3.9/work PATH to your .bashrc. export PATH=\"/home/svu/{username}/openmx3.9/work:$PATH\"","s":"Using Intel libraries","u":"/openmx/","h":"#using-intel-libraries","p":29},{"i":34,"t":"You may use below script to download and install 2023.1 version of Intel oneAPI libraries: scripts/intel_oneapi_components_2023.1.sh #!/bin/bash # Installation script for various Intel oneAPI components # INSTALL_PATH=\"/workspaces/compilers\" CWD=${PWD} BUILD_DIR=/tmp cd ${BUILD_DIR} sudo apt update sudo apt install -y --no-install-recommends autoconf gawk gcc g++ make wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/89283df8-c667-47b0-b7e1-c4573e37bd3e/l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh # for custom location: --install-dir ${INSTALL_PATH}/intel # sh ./l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh -a --silent --eula accept rm l_dpcpp-cpp-compiler_p_2023.1.0.46347_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/150e0430-63df-48a0-8469-ecebff0a1858/l_fortran-compiler_p_2023.1.0.46348_offline.sh # sh ./l_fortran-compiler_p_2023.1.0.46348_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_fortran-compiler_p_2023.1.0.46348_offline.sh -a --silent --eula accept rm l_fortran-compiler_p_2023.1.0.46348_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/7dcd261b-12fa-418a-b61b-b3dd4d597466/l_tbb_oneapi_p_2021.9.0.43484_offline.sh # sh ./l_tbb_oneapi_p_2021.9.0.43484_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_tbb_oneapi_p_2021.9.0.43484_offline.sh -a --silent --eula accept rm l_tbb_oneapi_p_2021.9.0.43484_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/718d6f8f-2546-4b36-b97b-bc58d5482ebf/l_mpi_oneapi_p_2021.9.0.43482_offline.sh # sh ./l_mpi_oneapi_p_2021.9.0.43482_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_mpi_oneapi_p_2021.9.0.43482_offline.sh -a --silent --eula accept rm l_mpi_oneapi_p_2021.9.0.43482_offline.sh wget https://registrationcenter-download.intel.com/akdlm/IRC_NAS/cd17b7fe-500e-4305-a89b-bd5b42bfd9f8/l_onemkl_p_2023.1.0.46342_offline.sh # sh ./l_onemkl_p_2023.1.0.46342_offline.sh -a --silent --eula accept --install-dir ${INSTALL_PATH}/intel sudo sh ./l_onemkl_p_2023.1.0.46342_offline.sh -a --silent --eula accept rm l_onemkl_p_2023.1.0.46342_offline.sh cd ${CWD} Initialize OneAPI/MKL env: source /opt/intel/oneapi/setvars.sh OpenMX makefile configuration: MKLROOT = /opt/intel/oneapi/mkl/2023.1.0 CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl Standalone script to perform OpenMX installations: scripts/openmx_intel.sh #!/bin/bash # this script is not compatible with Bourne shell (sh), use bash instead: # bash openmx_intel.sh # tested on ubuntu 22.04 # exit upon any command failure set -e OPENMX_VER=\"3.9.9\" MINOR_VER=\"3.9\" PATCH_URL=\"https://www.openmx-square.org/bugfixed/21Oct17/patch${OPENMX_VER}.tar.gz\" DOWNLOAD_URL=\"https://www.openmx-square.org/openmx${MINOR_VER}.tar.gz\" INSTALL_DIR=\"${HOME}/openmx/${OPENMX_VER}\" NUM_PROCS=$(nproc) BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S') CWD=${PWD} mkdir ${BUILD_DIR} && cd $_ source /opt/intel/oneapi/setvars.sh wget ${DOWNLOAD_URL} tar -xf openmx${MINOR_VER}.tar.gz rm openmx${MINOR_VER}.tar.gz cd openmx${MINOR_VER}/source wget ${PATCH_URL} tar -xf patch${OPENMX_VER}.tar.gz rm patch${OPENMX_VER}.tar.gz mv kpoint.in ../work/ # edit makefile # MKLROOT = /opt/intel/mkl # CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}/include/fftw -I${MKLROOT}/include # FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp # LIB = -L${MKLROOT}/include/fftw -lfftw3 -L$MKLROOT/lib/intel64 -lmkl_blacs_intelmpi_lp64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lifcore sed -i 's/^\\s*MKLROOT\\s*=.*/MKLROOT = \\/opt\\/intel\\/oneapi\\/mkl\\/2023\\.1\\.0/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*CC\\s*=.*/CC = mpiicc -O3 -xHOST -ip -no-prec-div -qopenmp -I${MKLROOT}\\/include\\/fftw -I${MKLROOT}\\/include/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*FC\\s*=.*/FC = mpiifort -O3 -xHOST -ip -no-prec-div -qopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*LIB\\s*=.*/LIB = -L${MKLROOT}\\/lib\\/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lifcore -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile make DosMain make -j${NUM_PROCS} all sudo make install mpiicc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ if [ ! -d ${INSTALL_DIR} ]; then mkdir -p ${INSTALL_DIR} fi cd ${CWD} cp -r ${BUILD_DIR}/openmx${MINOR_VER}/* ${INSTALL_DIR} rm -rf ${BUILD_DIR} # run tests (calculations need to be launched from ${INSTALL_DIR}/work) # cd ${INSTALL_DIR}/work # source /opt/intel/oneapi/setvars.sh # export OMP_NUM_THREADS=1 # mpirun -np ${NUM_PROCS} ./openmx -runtest","s":"Install Intel oneAPI","u":"/openmx/","h":"#install-intel-oneapi","p":29},{"i":36,"t":"Alternatively, you may use following script to install OpenMX using GNU libraries: scripts/openmx_gnu.sh #!/bin/bash # this script is not compatible with Bourne shell (sh), use bash instead: # bash openmx_gnu.sh # tested on ubuntu 22.04 # exit upon any command failure set -e OPENMX_VER=\"3.9.9\" MINOR_VER=\"3.9\" PATCH_URL=\"https://www.openmx-square.org/bugfixed/21Oct17/patch${OPENMX_VER}.tar.gz\" DOWNLOAD_URL=\"https://www.openmx-square.org/openmx${MINOR_VER}.tar.gz\" INSTALL_DIR=\"${HOME}/openmx/${OPENMX_VER}\" NUM_PROCS=$(nproc) BUILD_DIR=/tmp/_build_$(date +'%Y%m%d%H%M%S') CWD=${PWD} mkdir ${BUILD_DIR} && cd $_ sudo apt update && sudo apt upgrade -y sudo apt install --no-install-recommends -y \\ autoconf \\ build-essential \\ ca-certificates \\ gfortran \\ libblas3 \\ libopenblas-dev \\ libc6 \\ libfftw3-dev \\ libgcc-s1 \\ liblapack-dev \\ libopenmpi-dev \\ libscalapack-openmpi-dev \\ libelpa-dev \\ wget if ! [ -f /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then if ! [ -h /usr/lib/x86_64-linux-gnu/libscalapack.so ] ; then sudo ln -s /usr/lib/x86_64-linux-gnu/libscalapack-openmpi.so /usr/lib/x86_64-linux-gnu/libscalapack.so fi fi wget ${DOWNLOAD_URL} tar -xf openmx${MINOR_VER}.tar.gz rm openmx${MINOR_VER}.tar.gz cd openmx${MINOR_VER}/source wget ${PATCH_URL} tar -xf patch${OPENMX_VER}.tar.gz rm patch${OPENMX_VER}.tar.gz mv kpoint.in ../work/ # edit makefile # to find specific paths try: apt search fftw3; dpkg -L libfftw3-dev; ompi_info # CC = mpicc -O3 -ffast-math -fcommon -fopenmp # FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp # LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran sed -i 's/^\\s*CC\\s*=.*/CC = mpicc -O3 -ffast-math -fcommon -fopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i '/^\\s*MKLROOT/d' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*FC\\s*=.*/FC = mpif90 -O3 -ffast-math -fallow-argument-mismatch -fopenmp/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile sed -i 's/^\\s*LIB\\s*=.*/LIB = -lfftw3 -lmpi -lmpi_mpifh -lscalapack -llapack -lblas -lgfortran/' ${BUILD_DIR}/openmx${MINOR_VER}/source/makefile make DosMain make -j${NUM_PROCS} all sudo make install mpicc bandgnu13.c -lm -o bandgnu13 cp bandgnu13 ../work/ if [ ! -d ${INSTALL_DIR} ]; then mkdir -p ${INSTALL_DIR} fi cp -r ${BUILD_DIR}/openmx${MINOR_VER}/* ${INSTALL_DIR} rm -rf ${BUILD_DIR} # run tests (calculations need to be launched from ${INSTALL_DIR}/work) # cd ${INSTALL_DIR}/work # export OMP_NUM_THREADS=1 # mpirun -np ${NUM_PROCS} ./openmx -runtest cd ${CWD}","s":"Using GNU libraries","u":"/openmx/","h":"#using-gnu-libraries","p":29},{"i":38,"t":"If you like to run tests to verify your installation: cd openmx3.9/work mpirun -np 4 ./openmx -runtest You may compare CPU times with other machines.","s":"Verify installation","u":"/openmx/","h":"#verify-installation","p":29},{"i":40,"t":"Here is a sample PBS job script for NUS HPC cluster: scripts/job.pbs #!/bin/bash #PBS -q parallel12 #PBS -l select=2:ncpus=12:mpiprocs=12:mem=45GB #PBS -j eo #PBS -N openmx-test source /etc/profile.d/rec_modules.sh module load xe_2018 cd $PBS_O_WORKDIR; np=$( cat ${PBS_NODEFILE} | wc -l ); mpirun -np $np -f ${PBS_NODEFILE} openmx input.txt > output.txt Input files, Jupyter notebooks, and other source files used in this tutorial can be found in my GitHub repository: pranabdas/openmx. tip Read through the OpenMX manual for various details. OpenMX viewer can help you choose certain parameters for the input file e.g., basis configuration. You may also consult this reference table. SeeK-path tool can help you build the k-path. The work directory under OpenMX installation contains lots of example files for your reference.","s":"Example PBS script","u":"/openmx/","h":"#example-pbs-script","p":29}],"index":{"version":"2.3.9","fields":["t"],"fieldVectors":[["t/2",[0,4.112,1,4.112,2,2.792,3,2.4,4,3.316,5,3.269,6,2.4,7,2.792,8,2.792,9,0.688,10,3.316,11,4.112,12,3.316,13,1.236,14,3.316,15,2.792,16,2.792,17,4.112,18,4.112]],["t/4",[3,1.288,4,2.579,5,3.099,6,1.288,8,1.498,9,0.535,12,3.53,13,0.663,19,0.756,20,1.498,21,1.421,22,0.981,23,2.207,24,2.207,25,1.12,26,0.756,27,0.861,28,2.207,29,1.779,30,2.207,31,1.498,32,2.207,33,1.498,34,0.861,35,1.708,36,1.498,37,1.288,38,0.629,39,3.198,40,2.171,41,0.981,42,0.981,43,1.498,44,0.981,45,2.207,46,0.981,47,1.248,48,1.421,49,2.195,50,1.288,51,0.981,52,1.288,53,0.981,54,1.248,55,0.981,56,1.623,57,1.421,58,1.248,59,1.623,60,2.665,61,2.094,62,2.553,63,0.981,64,1.421,65,3.099,66,0.981,67,1.288,68,0.981,69,0.981,70,1.12,71,1.288,72,0.861,73,1.12,74,1.288,75,0.756,76,0.756,77,0.981,78,0.981,79,0.981,80,0.981,81,0.981,82,1.671,83,0.981,84,1.288,85,0.981,86,0.981,87,0.861,88,1.12,89,1.288,90,1.288,91,1.288,92,1.288,93,0.981,94,0.861,95,1.288,96,0.981,97,0.981,98,1.12,99,0.981,100,0.981,101,1.12,102,0.981,103,1.288,104,0.981,105,0.981,106,1.12,107,0.981,108,0.981,109,1.288,110,0.981,111,0.981,112,1.288,113,0.981,114,0.981,115,0.981,116,0.981,117,0.981,118,1.12,119,0.981,120,0.861,121,0.981,122,1.288,123,2.207,124,0.663,125,0.961,126,0.663,127,1.498,128,3.198,129,1.288,130,1.12,131,1.498,132,1.498,133,2.207,134,2.207,135,1.498,136,0.58,137,1.498,138,1.779,139,3.198,140,2.207,141,2.207,142,2.207,143,2.207,144,2.207,145,2.207,146,2.207,147,2.207,148,2.171,149,2.207,150,1.498,151,1.498,152,1.498,153,2.207,154,0.756,155,1.498,156,2.207,157,1.498,158,1.498,159,1.779,160,0.663,161,2.579,162,1.623,163,3.198,164,2.579,165,1.288,166,2.207,167,1.779,168,2.207,169,2.207,170,2.207]],["t/6",[9,0.424,13,1.061,14,3.54,31,1.721,33,1.721,34,0.989,35,0.989,36,1.721,37,1.48,38,0.637,40,2.396,41,1.127,42,1.127,43,1.721,44,1.127,46,1.127,47,1.377,48,1.568,49,2.37,50,1.48,51,1.127,52,1.48,53,1.127,54,1.584,55,1.127,56,1.792,57,1.568,58,1.377,59,1.792,60,2.789,61,2.229,62,2.757,63,1.127,64,1.568,65,3.244,66,1.127,67,1.48,68,1.127,69,1.127,70,1.287,71,1.48,72,0.989,73,1.287,74,1.48,75,0.869,76,0.869,77,1.127,78,1.127,79,1.127,80,1.127,81,1.127,82,1.568,83,1.127,84,1.48,85,1.127,86,1.127,87,0.989,88,1.287,89,1.48,90,1.48,91,1.48,92,1.48,93,1.127,94,0.989,95,1.48,96,1.127,97,1.127,98,1.287,99,1.127,100,1.127,101,1.287,102,1.127,103,1.48,104,1.127,105,1.127,106,1.287,107,1.127,108,1.127,109,1.48,110,1.127,111,1.127,112,1.48,113,1.127,114,1.127,115,1.127,116,1.127,117,1.127,118,1.287,119,1.127,120,0.989,121,1.127,122,1.48,124,0.762,125,0.762,126,0.762,127,1.721,129,1.48,130,1.287,131,1.721,132,1.721,148,2.396,150,1.721,151,1.721,152,1.721,154,0.869,155,1.721,157,1.721,158,1.721,171,2.535,172,2.535,173,3.529,174,2.535,175,2.535,176,3.529,177,2.535,178,2.535,179,2.535]],["t/8",[9,0.414,13,0.744,31,1.68,33,1.68,35,1.354,36,1.68,37,1.445,38,0.637,40,2.356,41,1.1,42,1.1,43,1.68,44,1.1,46,1.1,47,1.354,48,1.542,49,2.339,50,1.445,51,1.1,52,1.445,53,1.1,54,1.354,55,1.1,56,1.762,57,1.542,58,1.354,59,1.762,60,2.768,61,2.205,63,1.1,64,1.542,66,1.1,67,1.445,68,1.1,69,1.1,70,1.256,71,1.445,72,0.966,73,1.256,74,1.445,75,0.848,76,0.848,77,1.1,78,1.1,79,1.1,80,1.1,81,1.1,82,1.542,83,1.1,84,1.445,85,1.1,86,1.1,87,0.966,88,1.256,89,1.445,90,1.445,91,1.445,92,1.445,93,1.1,94,0.966,95,1.445,96,1.1,97,1.1,98,1.256,99,1.1,100,1.1,101,1.256,102,1.1,103,1.445,104,1.1,105,1.1,106,1.256,107,1.1,108,1.1,109,1.445,110,1.1,111,1.1,112,1.445,113,1.1,114,1.1,115,1.1,116,1.1,117,1.1,118,1.256,119,1.1,120,1.354,121,1.1,122,1.445,124,0.744,125,0.744,126,0.744,127,1.68,129,1.445,130,1.256,131,1.68,132,1.68,148,2.356,150,1.68,151,1.68,152,1.68,154,0.848,155,1.68,157,1.68,158,1.68,180,2.475,181,2.475,182,3.47,183,2.475,184,2.475,185,2.475,186,3.47,187,2.475,188,2.475,189,3.47,190,2.475,191,4.008,192,4.742,193,2.721,194,2.475,195,3.47,196,2.475,197,2.475,198,2.475,199,2.475]],["t/10",[2,1.037,3,0.892,9,0.405,13,0.727,15,1.642,16,1.037,19,0.829,22,0.679,25,0.776,26,0.829,35,0.596,38,0.641,41,0.679,42,0.679,44,0.679,46,0.679,47,1.77,48,1.075,51,0.679,53,0.679,54,1.172,55,0.679,57,1.075,58,1.172,63,0.679,64,1.075,66,0.679,68,0.679,69,0.679,72,0.596,75,1.357,76,1.275,77,0.679,78,0.679,79,0.679,80,0.679,81,0.679,82,0.679,83,0.679,84,0.892,85,0.679,86,0.679,87,0.944,88,0.776,93,0.679,94,1.172,95,0.892,96,1.075,97,1.075,99,0.679,100,0.679,101,0.776,102,0.679,104,0.679,105,0.679,107,0.679,108,0.679,110,0.679,111,0.679,113,0.679,114,0.679,115,0.679,116,0.679,117,1.075,118,1.524,119,1.075,120,1.452,121,0.679,126,1.026,154,1.275,159,1.232,160,0.459,165,1.412,200,1.951,201,3.003,202,2.419,203,1.232,204,1.528,205,1.528,206,1.528,207,0.679,208,0.892,209,1.037,210,0.596,211,1.528,212,0.776,213,1.753,214,1.037,215,2.816,216,1.753,217,1.037,218,1.037,219,1.037,220,1.642,221,0.892,222,3.722,223,1.528,224,1.528,225,1.528,226,1.528,227,1.528,228,2.419,229,1.951,230,3.415,231,3.642,232,3.415,233,3.415,234,3.415,235,3.415,236,1.232,237,2.419,238,2.419,239,2.419,240,2.754,241,2.419,242,2.419,243,2.419,244,4.707,245,2.754,246,3.003,247,1.642,248,1.412,249,0.776,250,1.528,251,1.232,252,1.528,253,1.528,254,1.528,255,1.528,256,1.528,257,1.528,258,1.528,259,1.528,260,1.528,261,1.528,262,1.528,263,1.528,264,1.528,265,1.528,266,1.528,267,1.528,268,1.528,269,1.528,270,1.232,271,1.528,272,1.528,273,1.528,274,1.232,275,1.528,276,1.528,277,1.528,278,0.892,279,1.232,280,1.232,281,1.232,282,1.232,283,1.232,284,1.528,285,1.232,286,1.232,287,1.528,288,1.232,289,1.232,290,1.232,291,1.232,292,1.232,293,1.528,294,1.037,295,1.232,296,1.232,297,1.232,298,1.037,299,1.232,300,1.037,301,1.642,302,1.232,303,1.232,304,1.232,305,1.412,306,1.232,307,1.232,308,1.232,309,1.232,310,1.951,311,1.037,312,1.528,313,1.232,314,1.232,315,1.951,316,1.642,317,1.232,318,1.232,319,1.232,320,1.232,321,1.528,322,1.528,323,1.528,324,1.037,325,0.892,326,1.037,327,1.528,328,1.951,329,1.528,330,1.037,331,1.232,332,2.422,333,0.776,334,1.037,335,1.528,336,1.232,337,1.037,338,1.037,339,1.232,340,1.528,341,1.232,342,1.528,343,1.232,344,1.528,345,1.037,346,1.528,347,1.232,348,1.232,349,1.232,350,1.037,351,1.232,352,0.892]],["t/12",[6,1.868,22,1.422,38,0.525,136,1.199,203,2.58,207,1.833,209,2.801,330,2.172,337,2.172,353,4.194,354,4.126,355,4.126,356,4.126,357,3.2,358,3.2,359,3.2,360,3.2,361,4.993,362,3.2,363,3.2,364,1.624,365,3.2,366,4.126,367,3.2,368,3.2,369,4.126,370,3.2,371,3.2,372,4.126,373,3.2,374,3.2,375,3.2,376,3.2,377,3.2,378,3.2,379,1.868,380,2.172,381,3.2,382,3.2,383,3.2,384,2.172,385,3.2,386,4.126,387,3.2,388,3.2,389,3.2,390,3.2,391,2.58,392,3.2,393,3.2,394,3.2,395,3.2,396,3.2,397,3.2,398,3.2,399,3.2,400,3.2,401,2.58,402,3.2,403,4.126,404,3.2,405,3.2,406,3.2,407,3.2,408,3.2,409,2.58,410,3.2,411,3.2]],["t/14",[412,3.006,413,4.428]],["t/16",[9,0.71,13,1.276,19,1.146,26,1.146,34,1.656,38,0.536,75,1.146,76,1.146,87,1.305,126,1.005,213,2.477,229,3.422,315,2.697,325,1.952,333,2.367,334,2.27,351,2.697,352,1.952,412,2.27,414,3.344,415,4.244,416,3.344,417,4.244,418,2.27,419,3.344,420,2.697,421,3.344,422,3.344,423,3.344,424,3.344,425,3.344,426,3.344,427,2.697,428,3.344,429,4.244,430,4.903,431,4.903,432,1.952,433,4.662,434,3.344,435,3.344,436,3.344,437,3.344,438,2.697,439,3.344,440,3.344,441,3.344,442,3.344,443,3.344,444,2.27,445,3.344,446,3.344,447,3.344,448,3.344,449,2.27,450,3.344,451,3.344,452,3.344]],["t/18",[9,0.455,13,0.533,16,1.204,19,0.608,21,0.788,22,0.788,25,0.9,26,1.268,27,1.06,34,0.692,35,1.288,38,0.64,41,0.788,42,0.788,44,0.788,46,0.788,47,1.764,48,1.207,51,0.788,53,0.788,54,1.444,55,0.788,56,1.379,57,1.207,58,1.06,61,1.879,63,0.788,64,1.207,66,0.788,68,0.788,69,0.788,70,0.9,72,0.692,73,0.9,75,1.132,76,0.931,77,0.788,78,0.788,79,0.788,80,0.788,81,0.788,82,0.788,83,0.788,85,0.788,86,0.788,87,1.06,93,0.788,94,0.692,96,0.788,97,0.788,98,1.379,99,0.788,100,0.788,102,0.788,104,0.788,105,0.788,106,0.9,107,0.788,108,0.788,110,0.788,111,0.788,113,0.788,114,0.788,115,0.788,116,0.788,117,1.207,119,1.207,120,0.692,121,0.788,124,0.817,125,0.533,126,0.533,136,0.713,137,1.844,160,0.817,212,0.9,213,1.928,214,1.204,215,2.513,216,1.035,217,1.204,218,1.204,219,1.204,220,1.844,221,1.035,231,3.573,240,3.646,247,1.204,248,1.035,249,0.9,270,1.43,274,1.43,278,2.16,279,1.43,280,1.43,281,1.43,282,1.43,283,1.43,285,1.43,286,1.43,288,1.43,289,1.43,290,1.43,291,1.43,292,1.43,294,1.204,295,2.663,296,1.43,297,1.43,298,1.204,299,1.43,300,1.204,301,1.844,302,3.218,304,1.43,305,1.035,306,1.43,307,1.43,308,1.43,309,1.43,310,2.191,311,1.204,313,1.43,314,1.43,316,1.844,317,1.43,318,1.43,319,1.43,320,1.43,418,2.242,432,1.928,453,1.773,454,1.773,455,1.844,456,2.663,457,1.773,458,1.773,459,3.302,460,3.302,461,4.21,462,2.663,463,1.773,464,1.773,465,1.43,466,1.773,467,1.773,468,2.709,469,1.773,470,1.773,471,1.773,472,1.773,473,1.773,474,3.302,475,4.21,476,3.991,477,2.717,478,1.586,479,2.717,480,1.773,481,1.43,482,1.773,483,1.773,484,2.513,485,1.773,486,1.43,487,1.43,488,1.204,489,1.773,490,1.773,491,1.43,492,1.43,493,1.43,494,1.43,495,2.717,496,0.9,497,1.43,498,2.191,499,1.035,500,1.43,501,1.773]],["t/20",[5,2.686,15,2.686,26,1.356,27,1.543,135,2.686,136,1.039,165,2.309,167,3.19,200,3.19,305,2.309,311,3.195,333,2.008,336,3.19,345,2.686,481,3.19,499,2.309,502,2.747,503,3.956,504,3.956,505,3.956,506,3.956,507,2.309,508,3.956,509,3.956,510,3.956,511,3.19,512,3.19,513,3.956]],["t/22",[9,0.591,34,0.989,35,0.989,38,0.467,47,1.801,54,1.377,58,1.377,59,1.287,72,0.989,73,1.287,74,1.48,75,0.869,76,0.869,94,1.584,118,1.287,120,0.989,126,0.762,135,1.721,136,0.927,154,0.869,164,2.045,165,1.48,193,1.721,212,1.287,216,1.48,221,1.48,231,2.981,236,2.045,245,2.846,278,1.48,303,2.045,324,2.981,325,2.789,328,2.045,330,1.721,331,2.846,332,3.274,333,2.061,334,1.721,337,1.721,348,3.274,349,2.045,409,2.846,420,2.045,455,1.721,456,2.045,468,1.721,484,1.721,507,1.48,514,2.535,515,1.48,516,2.535,517,4.06,518,2.535,519,3.529,520,2.846,521,3.529,522,3.529,523,2.846,524,2.535,525,2.535,526,2.535,527,2.045,528,2.535,529,2.535,530,2.535,531,2.535,532,4.615,533,2.535,534,4.39,535,2.535,536,2.535,537,2.535,538,2.535,539,2.535,540,2.535,541,4.06,542,1.721,543,3.529,544,2.535,545,2.535,546,4.39,547,4.39,548,3.529,549,3.394,550,4.39,551,4.39,552,3.529,553,2.535,554,2.535,555,2.535,556,2.535,557,2.535,558,2.535,559,2.535,560,2.535,561,2.535,562,2.535,563,2.535,564,2.045,565,2.535,566,2.535,567,2.535,568,2.535,569,2.535,570,2.535,571,2.045]],["t/24",[9,0.675,19,1.382,34,1.573,38,0.464,248,2.354,325,2.354,333,2.047,338,2.738,339,3.252,438,3.838,449,2.738,549,2.738,572,4.032,573,4.032,574,4.032,575,4.032,576,4.032,577,4.032,578,4.032,579,4.032,580,4.032,581,4.032,582,4.032,583,4.032]],["t/26",[3,1.144,9,0.652,13,0.589,19,1.005,21,0.871,25,0.995,26,1.203,27,1.144,34,0.765,35,1.144,38,0.627,41,0.871,42,0.871,44,0.871,46,0.871,47,1.52,48,1.303,49,2.783,50,1.144,51,0.871,52,1.144,53,0.871,54,1.144,55,0.871,56,1.488,57,1.303,58,1.144,59,1.488,60,2.913,61,2.626,62,2.971,63,0.871,64,1.303,65,2.971,66,0.871,67,1.144,68,0.871,69,0.871,70,0.995,71,1.144,72,0.765,75,1.005,76,0.672,77,0.871,78,0.871,79,0.871,80,0.871,81,0.871,82,0.871,83,0.871,85,0.871,86,0.871,87,0.765,88,0.995,89,1.144,90,1.144,91,1.144,92,1.144,93,0.871,94,0.765,96,0.871,97,0.871,98,0.995,99,0.871,100,0.871,101,0.995,102,0.871,103,1.144,104,0.871,105,0.871,106,0.995,107,0.871,108,0.871,109,1.144,110,0.871,111,0.871,112,1.144,113,0.871,114,0.871,115,0.871,116,0.871,117,0.871,119,0.871,120,1.144,121,0.871,124,0.881,125,0.589,126,0.881,129,1.144,136,0.77,137,1.331,160,0.589,193,2.384,212,0.995,213,1.144,214,1.331,215,1.99,216,1.711,217,1.331,218,1.331,219,1.331,220,1.99,221,1.144,247,1.99,248,1.144,249,0.995,278,2.274,294,1.331,300,1.331,301,1.99,316,1.331,347,2.364,418,2.384,427,2.364,432,2.049,455,1.99,462,4.068,465,1.581,468,1.99,478,1.144,484,1.331,486,1.581,487,1.581,488,1.331,491,1.581,492,2.364,493,1.581,494,1.581,496,0.995,497,1.581,498,2.364,499,1.144,500,1.581,515,1.144,584,2.931,585,1.961,586,1.961,587,4.376,588,3.511,589,1.961,590,1.961,591,1.961,592,3.896,593,3.896,594,2.931,595,1.961,596,2.931,597,1.961,598,1.961,599,1.961,600,2.931,601,1.961]],["t/28",[9,0.6,19,1.229,22,1.594,26,1.723,38,0.554,162,2.251,208,2.093,212,1.821,298,2.435,305,2.588,345,2.435,350,2.435,364,1.821,391,2.892,449,3.01,515,2.093,520,2.892,549,2.435,602,3.586,603,3.586,604,3.881,605,4.813,606,5.028,607,3.586,608,4.434,609,3.586,610,3.586,611,4.813,612,3.586,613,3.586,614,3.586,615,3.586,616,3.586,617,3.586,618,3.586,619,3.586,620,3.586,621,2.892,622,3.586]],["t/30",[160,1.368,210,1.775,249,1.9,352,2.184,412,2.54,507,2.184,564,3.017,623,3.742,624,3.017,625,3.742,626,3.742,627,3.742,628,3.742,629,2.184,630,3.017,631,3.742,632,3.742,633,2.54,634,2.54,635,2.54,636,2.184,637,3.742,638,3.09,639,3.742,640,3.742,641,3.742,642,3.742,643,3.09,644,4.551,645,4.551,646,3.09,647,2.54,648,4.904,649,4.551,650,1.9]],["t/32",[2,1.756,6,1.509,38,0.535,122,2.089,136,1.163,138,2.085,154,0.886,162,1.816,207,1.149,208,1.509,210,1.396,249,1.313,353,2.085,364,1.816,379,1.509,384,2.429,401,2.085,444,1.756,496,1.816,499,1.509,502,2.089,507,1.509,523,2.085,571,2.885,604,2.085,629,2.395,633,1.756,634,1.756,635,1.756,636,1.509,651,2.586,652,3.309,653,2.586,654,3.578,655,3.571,656,2.586,657,3.578,658,4.103,659,3.749,660,4.103,661,2.586,662,2.885,663,2.885,664,1.756,665,2.786,666,2.786,667,2.786,668,2.586,669,2.586,670,2.085,671,2.085,672,3.006,673,3.571,674,3.309,675,2.885,676,2.085,677,2.885,678,2.429,679,2.885,680,2.885,681,2.885,682,2.885,683,2.885,684,2.885,685,2.885,686,2.885,687,2.586,688,2.586,689,2.586,690,2.586,691,2.786,692,2.586,693,2.885,694,1.756,695,2.085,696,2.085,697,2.885,698,2.885,699,2.885,700,2.885,701,2.085,702,2.586,703,4.103,704,2.586,705,2.786,706,2.586,707,2.429,708,2.586,709,2.885,710,2.586,711,1.756,712,1.756,713,2.586,714,2.085,715,1.756,716,2.586,717,2.586]],["t/34",[7,1.064,9,0.262,20,1.064,21,1.539,27,0.611,38,0.623,124,0.471,125,0.471,130,0.796,136,0.648,154,0.537,160,0.918,162,0.796,207,1.097,210,1.848,324,1.064,326,1.064,364,0.796,380,1.064,432,0.915,496,1.253,502,0.915,515,0.915,527,1.264,542,1.064,621,1.264,629,0.915,630,1.264,636,1.782,638,2.843,643,1.676,646,2.946,647,1.064,650,2.032,652,1.99,662,1.99,663,1.264,664,1.676,665,1.676,666,1.676,667,1.676,672,2.717,673,3.227,674,1.99,675,1.99,677,1.264,678,1.064,679,1.264,680,2.462,681,2.462,682,2.462,683,2.462,684,2.462,685,2.462,686,2.462,691,1.064,694,1.064,695,1.264,696,2.793,697,3.227,698,3.227,699,3.227,700,3.227,701,2.462,705,2.352,707,1.064,709,1.264,711,2.073,712,1.676,718,1.567,719,1.567,720,1.567,721,2.468,722,1.567,723,1.676,724,1.567,725,1.99,726,1.567,727,2.462,728,3.499,729,1.99,730,1.264,731,1.264,732,1.264,733,1.567,734,3.768,735,1.567,736,1.567,737,1.567,738,1.567,739,1.567,740,3.464,741,3.464,742,1.567,743,4.002,744,4.002,745,3.758,746,3.053,747,4.57,748,4.57,749,4.57,750,1.567,751,1.567,752,1.567,753,1.567,754,1.567,755,3.464,756,3.053,757,1.567,758,1.567,759,1.567,760,1.567,761,1.567,762,3.053,763,1.567,764,1.567,765,1.567,766,1.567,767,1.567,768,3.053,769,1.567,770,1.567,771,1.567,772,1.567,773,1.567,774,3.053,775,1.99,776,1.567,777,3.053,778,1.567,779,1.567,780,2.468,781,2.468,782,1.567,783,1.567,784,1.264,785,1.264,786,1.99,787,1.567,788,1.441,789,1.264,790,1.264,791,1.264,792,1.264,793,1.264,794,1.264,795,1.264,796,1.264,797,1.264,798,1.264,799,1.264,800,1.264,801,1.264,802,1.264,803,1.264,804,1.99,805,1.264,806,1.264,807,1.99,808,1.99,809,1.264,810,1.264,811,1.99,812,1.264,813,1.264,814,2.793,815,1.567,816,1.567,817,2.793,818,1.264,819,1.567,820,1.567,821,1.264,822,1.264,823,1.567,824,1.264,825,1.264,826,2.462,827,1.264,828,1.264,829,1.264,830,1.264,831,1.264,832,1.264,833,1.99,834,1.264,835,1.264,836,1.064]],["t/36",[9,0.337,20,1.367,21,1.329,27,0.786,38,0.642,124,0.605,125,0.605,130,1.022,136,0.937,154,0.69,160,0.899,162,1.022,207,1.329,210,1.54,251,1.624,343,1.624,350,1.367,364,1.022,379,1.176,380,1.367,384,1.367,478,1.176,496,1.518,502,1.176,542,2.03,629,1.176,638,2.422,643,2.03,646,2.422,647,1.367,650,2.004,664,1.367,665,1.367,666,1.367,667,1.367,670,3.184,671,2.877,672,2.68,676,2.412,678,2.03,691,1.367,694,1.367,705,2.422,707,1.367,711,1.367,712,2.03,715,1.367,723,1.367,725,1.624,727,2.412,728,3.401,729,3.184,730,1.624,731,1.624,732,1.624,745,1.624,775,1.624,784,1.624,785,1.624,786,2.412,788,1.746,789,1.624,790,1.624,791,1.624,792,1.624,793,1.624,794,1.624,795,1.624,796,1.624,797,1.624,798,1.624,799,1.624,800,1.624,801,1.624,802,1.624,803,1.624,804,2.412,805,1.624,806,1.624,807,2.412,808,2.412,809,1.624,810,1.624,811,2.412,812,1.624,813,1.624,814,3.184,817,3.184,818,1.624,821,1.624,822,1.624,824,1.624,825,1.624,826,2.877,827,1.624,828,2.877,829,1.624,830,1.624,831,1.624,832,1.624,833,2.412,834,1.624,835,1.624,836,1.367,837,2.014,838,2.014,839,2.014,840,2.014,841,2.014,842,2.014,843,2.014,844,2.014,845,2.014,846,2.014,847,4.575,848,2.014,849,2.99,850,2.014,851,2.014,852,2.014,853,2.014,854,2.014,855,2.014,856,2.014,857,1.624,858,3.948,859,3.948,860,3.567,861,2.014,862,2.014,863,2.014,864,2.014,865,2.014,866,2.014,867,2.014,868,2.014,869,2.014,870,2.014,871,3.948,872,2.99,873,3.948,874,2.99,875,2.99,876,2.99,877,2.99,878,2.99,879,2.99,880,2.99,881,2.99,882,2.99,883,2.014]],["t/38",[27,1.637,124,1.261,125,1.261,126,1.261,160,1.261,210,1.637,338,2.848,650,2.13,714,3.383,788,2.449,836,2.848,884,4.195,885,4.195,886,4.195,887,4.195]],["t/40",[7,2.146,8,2.146,10,2.549,13,0.95,19,1.083,21,1.404,22,1.404,25,2.078,26,1.645,29,2.549,37,1.845,38,0.522,124,0.95,125,1.364,136,0.83,160,1.495,161,2.549,207,1.404,208,1.845,209,2.146,210,1.233,326,2.146,341,2.549,352,1.845,379,1.845,444,2.146,478,2.389,488,2.146,511,2.549,512,2.549,624,3.301,633,2.146,634,2.146,635,2.146,636,2.389,650,1.605,655,2.549,659,2.549,693,2.549,715,2.779,723,2.146,788,1.845,857,2.549,888,3.161,889,4.973,890,3.161,891,3.161,892,3.161,893,3.161,894,3.161,895,3.161,896,3.161,897,3.161,898,3.161,899,4.093,900,3.161,901,3.161,902,3.161,903,3.161,904,3.161,905,3.161,906,3.161,907,3.161,908,3.161,909,3.161,910,3.161,911,3.161,912,3.161,913,4.093,914,3.161,915,3.161,916,3.161,917,3.161,918,3.161]]],"invertedIndex":[["",{"_index":38,"t":{"4":{"position":[[203,1],[226,2],[258,2],[488,1],[526,1],[710,1],[738,1],[923,1],[970,1],[1009,1],[1063,1],[1108,1],[1143,1],[1182,1],[1230,1],[1285,1],[1325,1],[1381,1],[1424,1],[1468,1],[1505,1],[1541,1],[1574,1],[1710,1],[2025,1],[2114,2]]},"6":{"position":[[78,1],[99,2],[131,2],[354,1],[392,1],[576,1],[604,1],[789,1],[836,1],[875,1],[929,1],[967,1],[1002,1],[1041,1],[1089,1],[1162,1],[1202,1],[1258,1],[1301,1],[1345,1],[1382,1],[1418,1],[1451,1],[1583,1],[1657,1],[1744,2]]},"8":{"position":[[108,1],[147,1],[157,1],[178,2],[210,2],[433,1],[471,1],[637,1],[665,1],[814,1],[861,1],[900,1],[954,1],[992,1],[1027,1],[1066,1],[1114,1],[1169,1],[1209,1],[1265,1],[1308,1],[1352,1],[1389,1],[1425,1],[1458,1],[1590,1],[1667,1],[1756,2]]},"10":{"position":[[203,1],[215,1],[242,2],[245,1],[292,1],[329,1],[395,1],[426,1],[572,1],[699,1],[808,1],[816,1],[869,1],[1100,1],[1219,1],[1246,1],[1267,1],[1289,1],[1302,1],[1321,1],[1371,1],[1420,1],[1482,1],[1541,1],[1572,1],[1610,1],[1651,1],[1692,1],[1727,1],[1766,1],[1807,1],[1846,1],[1901,1],[1943,1],[1986,1],[2024,1],[2060,1],[2096,1],[2129,1],[2156,1],[2186,1],[2201,1],[2248,1],[2277,1],[2320,1],[2352,1],[2370,1],[2410,1],[2432,1],[2474,1],[2588,1],[2600,1],[2617,1],[2638,1],[2662,1],[2687,1],[2733,1],[2748,1],[2765,1],[2774,1],[2810,1],[2820,1],[2845,1],[2855,1],[2878,1],[2911,1],[2928,1]]},"12":{"position":[[313,1],[381,1],[504,1]]},"16":{"position":[[173,1],[221,1],[263,1]]},"18":{"position":[[119,1],[156,2],[159,1],[258,1],[295,1],[313,1],[442,1],[502,1],[656,1],[766,1],[808,1],[863,1],[907,1],[948,1],[983,1],[1022,1],[1060,1],[1107,1],[1179,1],[1222,1],[1266,1],[1302,1],[1338,1],[1372,1],[1399,1],[1401,1],[1431,1],[1446,1],[1488,1],[1514,1],[1557,1],[1589,1],[1607,1],[1628,1],[1737,1],[1779,1],[2017,1],[2029,1],[2046,1],[2067,1],[2091,1],[2116,1],[2174,1],[2176,1],[2191,1],[2208,1],[2252,1],[2262,1],[2290,1],[2300,1],[2444,1]]},"22":{"position":[[157,1],[349,1],[1515,1]]},"24":{"position":[[198,1]]},"26":{"position":[[146,1],[183,2],[186,1],[285,1],[322,1],[340,1],[473,1],[533,1],[571,1],[1103,1],[1131,1],[1297,1],[1343,1],[1390,1],[1431,1],[1472,1],[1507,1],[1546,1],[1594,1],[1649,1],[1695,1],[1751,1],[1794,1],[1838,1],[1875,1],[1911,1],[1944,1],[1990,1],[2344,1],[2453,1]]},"28":{"position":[[187,1],[204,1],[326,1]]},"32":{"position":[[382,1],[453,1],[1039,1],[1059,1],[1155,1]]},"34":{"position":[[145,1],[203,1],[522,1],[581,1],[985,1],[1377,1],[1751,1],[2121,1],[2452,1],[2488,1],[2584,1],[2879,1],[2953,1],[2976,1],[3001,1],[3369,2],[3630,1],[3646,1],[3656,1],[3673,1],[3678,1],[3771,1],[3776,1],[3824,1],[3830,1],[4038,1],[4154,1],[4326,1],[4452,1],[4777,1],[4779,1],[4799,2],[4919,1],[4991,1],[5016,1],[5054,1],[5081,1]]},"36":{"position":[[117,1],[191,1],[212,1],[237,1],[605,2],[630,2],[697,1],[708,1],[726,1],[744,1],[755,1],[766,1],[784,1],[792,1],[807,1],[819,1],[835,1],[852,1],[879,1],[893,1],[903,1],[905,1],[952,1],[954,1],[964,1],[966,1],[1013,1],[1015,1],[1347,1],[1363,1],[1443,1],[1448,1],[1490,1],[1495,1],[1555,1],[1561,1],[1654,1],[1844,1],[1982,1],[2214,1],[2216,1],[2236,2],[2346,1],[2418,1],[2443,1],[2470,1]]},"40":{"position":[[280,1],[288,2],[342,1]]}}}],["0",{"_index":455,"t":{"18":{"position":[[293,1],[307,2]]},"22":{"position":[[1219,1]]},"26":{"position":[[320,1],[334,2]]}}}],["0.0",{"_index":231,"t":{"10":{"position":[[583,3],[590,3],[597,3],[604,3],[618,3],[625,3],[634,3],[641,3],[648,3],[655,3],[662,3],[710,3],[717,3],[724,3],[731,3],[745,3],[752,3],[761,3],[768,3],[775,3],[782,3],[789,3],[912,3],[916,3],[920,3],[957,3],[985,3],[989,3],[2548,3],[2552,3],[2560,3],[2710,3],[2714,3],[2718,3]]},"18":{"position":[[1853,3],[1857,3],[1861,3],[1869,3],[1873,3],[1888,3],[1892,3],[1904,3],[1923,3],[1958,3],[1962,3],[1966,3],[1977,3],[1981,3],[1985,3],[1993,3],[1997,3],[2139,3],[2143,3],[2147,3],[2151,3],[2155,3]]},"22":{"position":[[402,3],[411,3],[461,3],[470,3]]}}}],["0.00",{"_index":475,"t":{"18":{"position":[[1676,4],[1681,4],[1686,4],[1696,4],[1701,4],[1706,4]]}}}],["0.000",{"_index":459,"t":{"18":{"position":[[544,5],[550,5],[556,5]]}}}],["0.0000",{"_index":462,"t":{"18":{"position":[[698,6],[712,6],[726,6]]},"26":{"position":[[2041,6],[2055,6],[2062,6],[2069,6],[2076,6],[2090,6],[2097,6],[2104,6],[2118,6],[2146,6],[2209,6],[2216,6],[2223,6]]}}}],["0.00000",{"_index":532,"t":{"22":{"position":[[365,7],[373,7],[381,7],[432,7],[440,7]]}}}],["0.0000000000",{"_index":431,"t":{"16":{"position":[[379,12],[422,12],[465,12],[508,12]]}}}],["0.00000000000",{"_index":433,"t":{"16":{"position":[[394,13],[408,13],[451,13]]}}}],["0.000000000000",{"_index":60,"t":{"4":{"position":[[543,14],[558,14],[573,14],[750,14],[810,14],[870,14]]},"6":{"position":[[409,14],[424,14],[439,14],[616,14],[676,14],[736,14]]},"8":{"position":[[488,14],[503,14],[518,14],[677,14],[719,14],[761,14]]},"26":{"position":[[588,14],[603,14],[618,14],[646,14],[719,14],[792,14],[1158,14],[1173,14],[1188,14],[1218,14],[1233,14],[1248,14]]}}}],["0.001",{"_index":106,"t":{"4":{"position":[[1418,5]]},"6":{"position":[[1295,5]]},"8":{"position":[[1302,5]]},"18":{"position":[[1216,5]]},"26":{"position":[[1788,5]]}}}],["0.01",{"_index":273,"t":{"10":{"position":[[1938,4]]}}}],["0.010",{"_index":103,"t":{"4":{"position":[[1375,5]]},"6":{"position":[[1252,5]]},"8":{"position":[[1259,5]]},"26":{"position":[[1745,5]]}}}],["0.05",{"_index":287,"t":{"10":{"position":[[2272,4]]}}}],["0.1",{"_index":183,"t":{"8":{"position":[[65,3]]}}}],["0.2",{"_index":480,"t":{"18":{"position":[[2159,3]]}}}],["0.20",{"_index":272,"t":{"10":{"position":[[1896,4]]}}}],["0.200",{"_index":109,"t":{"4":{"position":[[1462,5]]},"6":{"position":[[1339,5]]},"8":{"position":[[1346,5]]},"26":{"position":[[1832,5]]}}}],["0.2500",{"_index":594,"t":{"26":{"position":[[2167,6],[2195,6]]}}}],["0.30",{"_index":274,"t":{"10":{"position":[[1981,4]]},"18":{"position":[[1174,4]]}}}],["0.33333333333",{"_index":430,"t":{"16":{"position":[[351,13],[365,13],[480,13],[494,13]]}}}],["0.375",{"_index":593,"t":{"26":{"position":[[2161,5],[2175,5],[2189,5],[2203,5]]}}}],["0.5",{"_index":240,"t":{"10":{"position":[[738,3],[2556,3],[2564,3],[2568,3]]},"18":{"position":[[1900,3],[1919,3],[1927,3],[1931,3],[1935,3],[1946,3],[1950,3],[1954,3]]}}}],["0.500",{"_index":592,"t":{"26":{"position":[[2112,5],[2126,5],[2140,5],[2154,5]]}}}],["0.5000",{"_index":591,"t":{"26":{"position":[[2048,6]]}}}],["0.50000000000",{"_index":435,"t":{"16":{"position":[[437,13]]}}}],["0.625",{"_index":267,"t":{"10":{"position":[[1535,5]]}}}],["0.700",{"_index":472,"t":{"18":{"position":[[1260,5]]}}}],["0.890",{"_index":460,"t":{"18":{"position":[[574,5],[580,5],[586,5]]}}}],["1",{"_index":47,"t":{"4":{"position":[[349,1],[538,1]]},"6":{"position":[[215,1],[404,1]]},"8":{"position":[[294,1],[483,1]]},"10":{"position":[[290,1],[304,2],[327,1],[341,2],[907,1],[2246,1],[2531,1],[2636,1],[2660,1],[2685,1]]},"18":{"position":[[256,1],[270,2],[359,1],[540,1],[1486,1],[1512,1],[2065,1],[2089,1]]},"22":{"position":[[360,1],[415,1],[474,1],[524,1],[1175,1]]},"26":{"position":[[283,1],[297,2],[386,1],[583,1]]}}}],["1.0",{"_index":476,"t":{"18":{"position":[[1865,3],[1884,3],[1896,3],[1915,3],[1989,3]]}}}],["1.00",{"_index":276,"t":{"10":{"position":[[2019,4]]}}}],["1.0e",{"_index":117,"t":{"4":{"position":[[1567,4]]},"6":{"position":[[1444,4]]},"8":{"position":[[1451,4]]},"10":{"position":[[2122,4],[2313,4]]},"18":{"position":[[1364,4],[1550,4]]},"26":{"position":[[1937,4]]}}}],["1.357500000000",{"_index":62,"t":{"4":{"position":[[601,14],[616,14],[631,14]]},"6":{"position":[[467,14],[482,14],[497,14]]},"26":{"position":[[820,14],[835,14],[850,14],[878,14],[951,14],[1024,14]]}}}],["1.70000",{"_index":535,"t":{"22":{"position":[[424,7]]}}}],["1.7800",{"_index":461,"t":{"18":{"position":[[684,6],[691,6],[705,6],[719,6],[733,6],[740,6]]}}}],["10",{"_index":34,"t":{"4":{"position":[[187,2]]},"6":{"position":[[67,3]]},"16":{"position":[[232,2],[274,2]]},"18":{"position":[[1369,2]]},"22":{"position":[[910,2]]},"24":{"position":[[195,2]]},"26":{"position":[[2136,2]]}}}],["10.0",{"_index":315,"t":{"10":{"position":[[2800,4],[2805,4]]},"16":{"position":[[216,4]]}}}],["100",{"_index":465,"t":{"18":{"position":[[979,3]]},"26":{"position":[[1503,3]]}}}],["11",{"_index":558,"t":{"22":{"position":[[987,2]]}}}],["12",{"_index":484,"t":{"18":{"position":[[2281,2],[2284,2],[2287,2],[2423,2]]},"22":{"position":[[1062,2]]},"26":{"position":[[2323,2]]}}}],["12fa",{"_index":758,"t":{"34":{"position":[[1308,4]]}}}],["13",{"_index":561,"t":{"22":{"position":[[1236,2]]}}}],["15",{"_index":112,"t":{"4":{"position":[[1502,2]]},"6":{"position":[[1379,2]]},"8":{"position":[[1386,2]]},"26":{"position":[[1872,2]]}}}],["150.0",{"_index":270,"t":{"10":{"position":[[1686,5]]},"18":{"position":[[942,5]]}}}],["160.0",{"_index":589,"t":{"26":{"position":[[1466,5]]}}}],["1:simplified(dudarev)|2:gener",{"_index":261,"t":{"10":{"position":[[1422,32]]}}}],["1d",{"_index":235,"t":{"10":{"position":[[608,2],[659,2],[735,2],[786,2]]}}}],["1f",{"_index":238,"t":{"10":{"position":[[622,2],[749,2]]}}}],["1p",{"_index":233,"t":{"10":{"position":[[594,2],[645,2],[721,2],[772,2]]}}}],["1s",{"_index":230,"t":{"10":{"position":[[580,2],[631,2],[707,2],[758,2]]}}}],["2",{"_index":54,"t":{"4":{"position":[[449,1],[596,1]]},"6":{"position":[[65,1],[315,1],[462,1]]},"8":{"position":[[394,1],[541,1]]},"10":{"position":[[443,1],[936,1],[1418,1]]},"18":{"position":[[310,2],[463,1],[570,1],[2114,1]]},"22":{"position":[[420,1],[551,1]]},"26":{"position":[[337,2],[641,1]]}}}],["2.0",{"_index":61,"t":{"4":{"position":[[588,3],[592,3],[646,3],[650,3]]},"6":{"position":[[454,3],[458,3],[512,3],[516,3]]},"8":{"position":[[533,3],[537,3],[573,3],[577,3]]},"18":{"position":[[562,3],[566,3],[592,3],[596,3]]},"26":{"position":[[633,3],[637,3],[691,3],[695,3],[749,3],[753,3],[807,3],[811,3],[865,3],[869,3],[923,3],[927,3],[981,3],[985,3],[1039,3],[1043,3]]}}}],["2.715000000000",{"_index":65,"t":{"4":{"position":[[765,14],[780,14],[795,14],[825,14],[840,14],[855,14]]},"6":{"position":[[631,14],[646,14],[661,14],[691,14],[706,14],[721,14]]},"26":{"position":[[661,14],[676,14],[704,14],[734,14],[762,14],[777,14]]}}}],["20",{"_index":316,"t":{"10":{"position":[[2823,2],[2826,2]]},"18":{"position":[[2265,2],[2268,2]]},"26":{"position":[[2038,2]]}}}],["20.0",{"_index":483,"t":{"18":{"position":[[2247,4]]}}}],["200",{"_index":84,"t":{"4":{"position":[[1139,3]]},"6":{"position":[[998,3]]},"8":{"position":[[1023,3]]},"10":{"position":[[1723,3]]}}}],["2023.1",{"_index":720,"t":{"34":{"position":[[49,6]]}}}],["22.04",{"_index":790,"t":{"34":{"position":[[2995,5]]},"36":{"position":[[231,5]]}}}],["25",{"_index":302,"t":{"10":{"position":[[2545,2]]},"18":{"position":[[1850,2],[1881,2],[1912,2],[1943,2],[1974,2]]}}}],["25.0",{"_index":482,"t":{"18":{"position":[[2242,4]]}}}],["2546",{"_index":764,"t":{"34":{"position":[[1682,4]]}}}],["2d",{"_index":237,"t":{"10":{"position":[[615,2],[742,2]]}}}],["2p",{"_index":234,"t":{"10":{"position":[[601,2],[652,2],[728,2],[779,2]]}}}],["2s",{"_index":232,"t":{"10":{"position":[[587,2],[638,2],[714,2],[765,2]]}}}],["3",{"_index":216,"t":{"10":{"position":[[307,2],[344,2],[973,1]]},"18":{"position":[[273,2]]},"22":{"position":[[566,1]]},"26":{"position":[[300,2],[699,1]]}}}],["3.0",{"_index":245,"t":{"10":{"position":[[993,3],[997,3],[1033,3],[1037,3]]},"22":{"position":[[448,3],[452,3]]}}}],["3.56",{"_index":474,"t":{"18":{"position":[[1671,4],[1691,4],[1711,4]]}}}],["3.9.9",{"_index":631,"t":{"30":{"position":[[185,5]]}}}],["3.94955",{"_index":244,"t":{"10":{"position":[[941,7],[949,7],[977,7],[1009,7],[1017,7],[1025,7],[1136,7],[1144,7],[1152,7],[1168,7],[1176,7],[1184,7]]}}}],["30",{"_index":427,"t":{"16":{"position":[[308,2]]},"26":{"position":[[2087,2],[2185,2]]}}}],["300.0",{"_index":78,"t":{"4":{"position":[[1057,5]]},"6":{"position":[[923,5]]},"8":{"position":[[948,5]]},"10":{"position":[[1645,5]]},"18":{"position":[[901,5]]},"26":{"position":[[1425,5]]}}}],["4",{"_index":126,"t":{"4":{"position":[[1653,1]]},"6":{"position":[[1528,1]]},"8":{"position":[[1535,1]]},"10":{"position":[[831,1],[1005,1],[2318,1],[2335,1]]},"16":{"position":[[329,1]]},"18":{"position":[[1572,1]]},"22":{"position":[[581,1]]},"26":{"position":[[757,1],[2024,1]]},"38":{"position":[[83,1]]}}}],["4.0",{"_index":357,"t":{"12":{"position":[[59,3]]}}}],["4.072500000000",{"_index":587,"t":{"26":{"position":[[893,14],[908,14],[936,14],[966,14],[994,14],[1009,14]]}}}],["418a",{"_index":759,"t":{"34":{"position":[[1313,4]]}}}],["4305",{"_index":771,"t":{"34":{"position":[[2061,4]]}}}],["45.0",{"_index":534,"t":{"22":{"position":[[397,4],[406,4],[456,4],[465,4]]}}}],["47b0",{"_index":737,"t":{"34":{"position":[[450,4]]}}}],["48a0",{"_index":752,"t":{"34":{"position":[[915,4]]}}}],["4b36",{"_index":765,"t":{"34":{"position":[[1687,4]]}}}],["4x4x4",{"_index":95,"t":{"4":{"position":[[1293,5]]},"6":{"position":[[1170,5]]},"8":{"position":[[1177,5]]},"10":{"position":[[1815,5]]}}}],["5",{"_index":35,"t":{"4":{"position":[[190,1],[1279,1],[1281,1],[1283,1],[1539,1]]},"6":{"position":[[1416,1]]},"8":{"position":[[63,1],[1423,1]]},"10":{"position":[[2058,1]]},"18":{"position":[[1336,1],[1555,1],[1836,1]]},"22":{"position":[[596,1]]},"26":{"position":[[815,1],[1909,1]]}}}],["5.0",{"_index":236,"t":{"10":{"position":[[611,3]]},"22":{"position":[[393,3]]}}}],["5.430000000000",{"_index":588,"t":{"26":{"position":[[1143,14],[1203,14],[1263,14]]}}}],["50",{"_index":36,"t":{"4":{"position":[[192,3]]},"6":{"position":[[964,2]]},"8":{"position":[[989,2]]}}}],["500e",{"_index":770,"t":{"34":{"position":[[2056,4]]}}}],["6",{"_index":120,"t":{"4":{"position":[[1589,1]]},"6":{"position":[[1466,1]]},"8":{"position":[[69,2],[1473,1]]},"10":{"position":[[1801,1],[1803,1],[1805,1],[2094,1],[2144,1]]},"18":{"position":[[1387,1]]},"22":{"position":[[611,1]]},"26":{"position":[[873,1],[1959,1]]}}}],["6.0",{"_index":425,"t":{"16":{"position":[[259,3]]}}}],["6.5",{"_index":243,"t":{"10":{"position":[[928,3],[961,3]]}}}],["63df",{"_index":751,"t":{"34":{"position":[[910,4]]}}}],["7",{"_index":278,"t":{"10":{"position":[[2127,1]]},"18":{"position":[[1054,1],[1056,1],[1058,1],[1300,1]]},"22":{"position":[[644,1]]},"26":{"position":[[931,1],[1643,1],[1645,1],[1647,1]]}}}],["7.89910",{"_index":246,"t":{"10":{"position":[[1128,7],[1160,7],[1192,7]]}}}],["8",{"_index":193,"t":{"8":{"position":[[1163,1],[1165,1],[1167,1]]},"22":{"position":[[679,1]]},"26":{"position":[[494,1],[989,1],[1942,1]]}}}],["8.0",{"_index":533,"t":{"22":{"position":[[389,3]]}}}],["8469",{"_index":753,"t":{"34":{"position":[[920,4]]}}}],["8th",{"_index":553,"t":{"22":{"position":[[826,3]]}}}],["9",{"_index":118,"t":{"4":{"position":[[1572,1]]},"6":{"position":[[1449,1]]},"8":{"position":[[1456,1]]},"10":{"position":[[2839,1],[2841,1],[2843,1]]},"22":{"position":[[748,1]]}}}],["9.5",{"_index":242,"t":{"10":{"position":[[924,3],[965,3]]}}}],["9th",{"_index":554,"t":{"22":{"position":[[834,3]]}}}],["_",{"_index":805,"t":{"34":{"position":[[3375,2]]},"36":{"position":[[611,2]]}}}],["a89b",{"_index":772,"t":{"34":{"position":[[2066,4]]}}}],["aa",{"_index":199,"t":{"8":{"position":[[1795,10]]}}}],["accept",{"_index":749,"t":{"34":{"position":[[656,6],[777,6],[1058,6],[1177,6],[1444,6],[1557,6],[1818,6],[1931,6],[2184,6],[2293,6]]}}}],["accord",{"_index":668,"t":{"32":{"position":[[291,9]]}}}],["adapt",{"_index":376,"t":{"12":{"position":[[375,5]]}}}],["add",{"_index":713,"t":{"32":{"position":[[1689,3]]}}}],["adjust",{"_index":612,"t":{"28":{"position":[[275,6]]}}}],["alat",{"_index":182,"t":{"8":{"position":[[50,4],[1656,5]]}}}],["alat2",{"_index":192,"t":{"8":{"position":[[692,8],[701,8],[710,8],[734,8],[743,8],[752,8]]}}}],["alat2=$(echo",{"_index":184,"t":{"8":{"position":[[75,12]]}}}],["alat4",{"_index":191,"t":{"8":{"position":[[546,8],[555,8],[564,8]]}}}],["alat4=$(echo",{"_index":187,"t":{"8":{"position":[[114,12]]}}}],["alreadi",{"_index":651,"t":{"32":{"position":[[7,7]]}}}],["altern",{"_index":837,"t":{"36":{"position":[[0,14]]}}}],["ang",{"_index":56,"t":{"4":{"position":[[484,3],[706,3]]},"6":{"position":[[350,3],[572,3]]},"8":{"position":[[429,3],[633,3]]},"18":{"position":[[498,3],[652,3]]},"26":{"position":[[529,3],[1099,3]]}}}],["angl",{"_index":547,"t":{"22":{"position":[[687,6],[756,6],[923,6],[1000,6]]}}}],["ang|au",{"_index":57,"t":{"4":{"position":[[490,6],[712,6]]},"6":{"position":[[356,6],[578,6]]},"8":{"position":[[435,6],[639,6]]},"10":{"position":[[871,6],[1102,6]]},"18":{"position":[[504,6],[658,6]]},"26":{"position":[[535,6],[1105,6]]}}}],["appli",{"_index":519,"t":{"22":{"position":[[94,7],[1206,8]]}}}],["appropri",{"_index":387,"t":{"12":{"position":[[520,11]]}}}],["apt",{"_index":729,"t":{"34":{"position":[[289,3],[305,3]]},"36":{"position":[[619,3],[638,3],[658,3],[1393,3]]}}}],["architectur",{"_index":627,"t":{"30":{"position":[[116,12]]}}}],["argument",{"_index":875,"t":{"36":{"position":[[1528,8],[1877,8]]}}}],["article’",{"_index":362,"t":{"12":{"position":[[149,9]]}}}],["ask",{"_index":505,"t":{"20":{"position":[[48,3]]}}}],["atom",{"_index":220,"t":{"10":{"position":[[411,6],[810,5]]},"18":{"position":[[329,6],[444,5]]},"26":{"position":[[356,6],[475,5]]}}}],["atoms.numb",{"_index":53,"t":{"4":{"position":[[436,12]]},"6":{"position":[[302,12]]},"8":{"position":[[381,12]]},"10":{"position":[[818,12]]},"18":{"position":[[450,12]]},"26":{"position":[[481,12]]}}}],["atoms.speciesandcoordin",{"_index":58,"t":{"4":{"position":[[497,28],[654,28]]},"6":{"position":[[363,28],[520,28]]},"8":{"position":[[442,28],[581,28]]},"10":{"position":[[878,28],[1045,28],[3147,28]]},"18":{"position":[[511,28],[600,28]]},"22":{"position":[[320,28],[479,28]]},"26":{"position":[[542,28],[1047,28]]}}}],["atoms.speciesandcoordinates.unit",{"_index":55,"t":{"4":{"position":[[451,32]]},"6":{"position":[[317,32]]},"8":{"position":[[396,32]]},"10":{"position":[[833,32]]},"18":{"position":[[465,32]]},"26":{"position":[[496,32]]}}}],["atoms.unitvector",{"_index":64,"t":{"4":{"position":[[719,18],[885,18]]},"6":{"position":[[585,18],[751,18]]},"8":{"position":[[646,18],[776,18]]},"10":{"position":[[1109,18],[1200,18]]},"18":{"position":[[665,18],[747,18]]},"26":{"position":[[1112,18],[1278,18]]}}}],["atoms.unitvectors.unit",{"_index":63,"t":{"4":{"position":[[683,22]]},"6":{"position":[[549,22]]},"8":{"position":[[610,22]]},"10":{"position":[[1074,22]]},"18":{"position":[[629,22]]},"26":{"position":[[1076,22]]}}}],["attribut",{"_index":356,"t":{"12":{"position":[[47,11],[492,11]]}}}],["au",{"_index":241,"t":{"10":{"position":[[866,2],[1097,2]]}}}],["autoconf",{"_index":732,"t":{"34":{"position":[[344,8]]},"36":{"position":[[699,8]]}}}],["avail",{"_index":628,"t":{"30":{"position":[[133,9]]}}}],["b",{"_index":562,"t":{"22":{"position":[[1372,3]]}}}],["b3dd4d597466/l_tbb_oneapi_p_2021.9.0.43484_offline.sh",{"_index":761,"t":{"34":{"position":[[1323,53]]}}}],["b61b",{"_index":760,"t":{"34":{"position":[[1318,4]]}}}],["b7e1",{"_index":738,"t":{"34":{"position":[[455,4]]}}}],["b97b",{"_index":766,"t":{"34":{"position":[[1692,4]]}}}],["background",{"_index":617,"t":{"28":{"position":[[394,10]]}}}],["band",{"_index":87,"t":{"4":{"position":[[1177,4]]},"6":{"position":[[1036,4]]},"8":{"position":[[1061,4]]},"10":{"position":[[1761,4],[2354,4]]},"16":{"position":[[816,4]]},"18":{"position":[[1017,4],[1591,4]]},"26":{"position":[[1541,4]]}}}],["band.dispers",{"_index":294,"t":{"10":{"position":[[2390,15]]},"18":{"position":[[1609,15]]},"26":{"position":[[1971,15]]}}}],["band.kpath",{"_index":301,"t":{"10":{"position":[[2533,11],[2576,11]]},"18":{"position":[[1838,11],[2005,11]]},"26":{"position":[[2026,11],[2234,11]]}}}],["band.kpath.unitcel",{"_index":295,"t":{"10":{"position":[[2437,20]]},"18":{"position":[[1650,20],[1716,20],[1742,20]]}}}],["band.nkpath",{"_index":300,"t":{"10":{"position":[[2519,11]]},"18":{"position":[[1824,11]]},"26":{"position":[[2012,11]]}}}],["bandgnu13",{"_index":496,"t":{"18":{"position":[[2525,9]]},"26":{"position":[[2527,9]]},"32":{"position":[[1638,9],[1651,9]]},"34":{"position":[[4742,9],[4755,9]]},"36":{"position":[[2179,9],[2192,9]]}}}],["bandgnu13.c",{"_index":707,"t":{"32":{"position":[[1508,11],[1619,11]]},"34":{"position":[[4723,11]]},"36":{"position":[[2160,11]]}}}],["bandstructur",{"_index":418,"t":{"16":{"position":[[69,14]]},"18":{"position":[[16,13],[2482,13],[2573,13]]},"26":{"position":[[27,13],[2484,13],[2575,13]]}}}],["bash",{"_index":786,"t":{"34":{"position":[[2939,4],[2955,4]]},"36":{"position":[[177,4],[193,4]]}}}],["bashrc",{"_index":716,"t":{"32":{"position":[[1725,8]]}}}],["basi",{"_index":161,"t":{"4":{"position":[[2251,5],[2463,5]]},"40":{"position":[[622,5]]}}}],["bc",{"_index":186,"t":{"8":{"position":[[110,3],[149,3]]}}}],["bc58d5482ebf/l_mpi_oneapi_p_2021.9.0.43482_offline.sh",{"_index":767,"t":{"34":{"position":[[1697,53]]}}}],["bd5b42bfd9f8/l_onemkl_p_2023.1.0.46342_offline.sh",{"_index":773,"t":{"34":{"position":[[2071,49]]}}}],["below",{"_index":718,"t":{"34":{"position":[[12,5]]}}}],["bi2se3",{"_index":576,"t":{"24":{"position":[[84,7]]}}}],["bin/bash",{"_index":723,"t":{"34":{"position":[[133,11],[2867,11]]},"36":{"position":[[105,11]]},"40":{"position":[[69,11]]}}}],["bin/sh",{"_index":31,"t":{"4":{"position":[[146,9]]},"6":{"position":[[25,9]]},"8":{"position":[[24,9]]}}}],["black",{"_index":619,"t":{"28":{"position":[[416,5]]}}}],["both",{"_index":577,"t":{"24":{"position":[[95,4]]}}}],["bottom",{"_index":451,"t":{"16":{"position":[[843,6]]}}}],["bourn",{"_index":785,"t":{"34":{"position":[[2916,6]]},"36":{"position":[[154,6]]}}}],["build",{"_index":379,"t":{"12":{"position":[[405,5]]},"32":{"position":[[1408,5]]},"36":{"position":[[710,5]]},"40":{"position":[[714,5]]}}}],["build_dir",{"_index":727,"t":{"34":{"position":[[271,12],[3356,12],[4906,12]]},"36":{"position":[[592,12],[2333,12]]}}}],["build_dir=/tmp",{"_index":726,"t":{"34":{"position":[[253,14]]}}}],["build_dir=/tmp/_build_$(d",{"_index":802,"t":{"34":{"position":[[3293,28]]},"36":{"position":[[529,28]]}}}],["build_dir}/openmx${minor_v",{"_index":830,"t":{"34":{"position":[[4850,33]]},"36":{"position":[[2277,33]]}}}],["build_dir}/openmx${minor_ver}/source/makefil",{"_index":817,"t":{"34":{"position":[[4080,47],[4252,47],[4376,47],[4613,47]]},"36":{"position":[[1698,47],[1770,47],[1906,47],[2051,47]]}}}],["bulk",{"_index":572,"t":{"24":{"position":[[20,4]]}}}],["c",{"_index":456,"t":{"18":{"position":[[391,1],[542,1],[572,1]]},"22":{"position":[[1463,3]]}}}],["c4573e37bd3e/l_dpcpp",{"_index":739,"t":{"34":{"position":[[460,20]]}}}],["c5.0",{"_index":457,"t":{"18":{"position":[[393,4]]}}}],["c667",{"_index":736,"t":{"34":{"position":[[445,4]]}}}],["c_ca19",{"_index":458,"t":{"18":{"position":[[405,6]]}}}],["ca",{"_index":251,"t":{"10":{"position":[[1264,2]]},"36":{"position":[[728,2]]}}}],["calcul",{"_index":9,"t":{"2":{"position":[[96,11]]},"4":{"position":[[76,12],[1610,12]]},"6":{"position":[[1487,12]]},"8":{"position":[[1494,12]]},"10":{"position":[[8,9],[3014,13]]},"16":{"position":[[625,12],[800,11]]},"18":{"position":[[30,11],[2361,11]]},"22":{"position":[[39,12],[119,13]]},"24":{"position":[[183,11]]},"26":{"position":[[13,9],[86,12],[2261,11],[2368,11]]},"28":{"position":[[39,13]]},"34":{"position":[[4931,13]]},"36":{"position":[[2358,13]]}}}],["case",{"_index":438,"t":{"16":{"position":[[602,4]]},"24":{"position":[[100,5],[170,4]]}}}],["cat",{"_index":37,"t":{"4":{"position":[[199,3]]},"6":{"position":[[74,3]]},"8":{"position":[[153,3]]},"40":{"position":[[260,3]]}}}],["ca|gga",{"_index":252,"t":{"10":{"position":[[1278,6]]}}}],["ca|lsda",{"_index":70,"t":{"4":{"position":[[934,7]]},"6":{"position":[[800,7]]},"8":{"position":[[825,7]]},"18":{"position":[[819,7]]},"26":{"position":[[1354,7]]}}}],["cc",{"_index":665,"t":{"32":{"position":[[269,3],[379,2],[1056,2]]},"34":{"position":[[2485,2],[3675,2]]},"36":{"position":[[1445,2]]}}}],["cd",{"_index":650,"t":{"30":{"position":[[450,2]]},"34":{"position":[[268,2],[2340,2],[3372,2],[3498,2],[4834,2],[4993,2]]},"36":{"position":[[608,2],[1215,2],[2420,2],[2514,2]]},"38":{"position":[[54,2]]},"40":{"position":[[235,2]]}}}],["certain",{"_index":29,"t":{"4":{"position":[[103,7]]},"40":{"position":[[578,7]]}}}],["certif",{"_index":843,"t":{"36":{"position":[[731,12]]}}}],["chang",{"_index":391,"t":{"12":{"position":[[587,7]]},"28":{"position":[[383,6]]}}}],["charg",{"_index":556,"t":{"22":{"position":[[890,6]]}}}],["check",{"_index":2,"t":{"2":{"position":[[19,5]]},"10":{"position":[[138,6]]},"32":{"position":[[156,5]]}}}],["choic",{"_index":500,"t":{"18":{"position":[[2633,7]]},"26":{"position":[[2626,7]]}}}],["choos",{"_index":512,"t":{"20":{"position":[[263,6]]},"40":{"position":[[571,6]]}}}],["cluster",{"_index":635,"t":{"30":{"position":[[209,9]]},"32":{"position":[[782,9]]},"40":{"position":[[44,8]]}}}],["code",{"_index":637,"t":{"30":{"position":[[234,5]]}}}],["col",{"_index":536,"t":{"22":{"position":[[508,3]]}}}],["colinear",{"_index":602,"t":{"28":{"position":[[21,8]]}}}],["collinear",{"_index":521,"t":{"22":{"position":[[109,9],[875,9]]}}}],["color",{"_index":618,"t":{"28":{"position":[[405,5]]}}}],["column",{"_index":336,"t":{"10":{"position":[[3137,6]]},"20":{"position":[[206,8]]}}}],["command",{"_index":792,"t":{"34":{"position":[[3017,7]]},"36":{"position":[[253,7]]}}}],["commerci",{"_index":383,"t":{"12":{"position":[[451,13]]}}}],["common",{"_index":355,"t":{"12":{"position":[[39,7],[168,7]]}}}],["compar",{"_index":338,"t":{"10":{"position":[[3249,7]]},"24":{"position":[[8,7]]},"38":{"position":[[111,7]]}}}],["compat",{"_index":784,"t":{"34":{"position":[[2900,10]]},"36":{"position":[[138,10]]}}}],["compil",{"_index":703,"t":{"32":{"position":[[1396,7],[1457,7],[1582,8]]}}}],["compiler_p_2023.1.0.46347_offline.sh",{"_index":741,"t":{"34":{"position":[[485,36],[600,36],[721,36],[799,36]]}}}],["compiler_p_2023.1.0.46348_offline.sh",{"_index":755,"t":{"34":{"position":[[948,36],[1002,36],[1121,36],[1197,36]]}}}],["compon",{"_index":527,"t":{"22":{"position":[[240,9]]},"34":{"position":[[192,10]]}}}],["configur",{"_index":326,"t":{"10":{"position":[[2975,13]]},"34":{"position":[[2429,14]]},"40":{"position":[[628,14]]}}}],["consid",{"_index":339,"t":{"10":{"position":[[3296,11]]},"24":{"position":[[109,8]]}}}],["constant",{"_index":17,"t":{"2":{"position":[[161,8]]}}}],["constraint",{"_index":348,"t":{"10":{"position":[[3469,10]]},"22":{"position":[[1080,10],[1192,10],[1224,11]]}}}],["consult",{"_index":914,"t":{"40":{"position":[[656,7]]}}}],["contain",{"_index":511,"t":{"20":{"position":[[163,7]]},"40":{"position":[[777,8]]}}}],["contribut",{"_index":417,"t":{"16":{"position":[[48,13],[551,13]]}}}],["converg",{"_index":3,"t":{"2":{"position":[[29,11]]},"4":{"position":[[2367,8]]},"10":{"position":[[3368,12]]},"26":{"position":[[2412,11]]}}}],["coordin",{"_index":541,"t":{"22":{"position":[[570,10],[585,10],[600,10]]}}}],["copi",{"_index":372,"t":{"12":{"position":[[315,4],[956,4]]}}}],["correct",{"_index":568,"t":{"22":{"position":[[1451,11]]}}}],["correl",{"_index":340,"t":{"10":{"position":[[3319,12]]}}}],["coupl",{"_index":579,"t":{"24":{"position":[[157,9]]}}}],["cp",{"_index":712,"t":{"32":{"position":[[1648,2]]},"34":{"position":[[4752,2],[4844,2]]},"36":{"position":[[2189,2],[2271,2]]}}}],["cpp",{"_index":740,"t":{"34":{"position":[[481,3],[596,3],[717,3],[795,3]]}}}],["cpu",{"_index":885,"t":{"38":{"position":[[119,3]]}}}],["creat",{"_index":24,"t":{"4":{"position":[[49,6]]}}}],["creativ",{"_index":354,"t":{"12":{"position":[[30,8],[159,8]]}}}],["credit",{"_index":388,"t":{"12":{"position":[[532,7]]}}}],["current",{"_index":688,"t":{"32":{"position":[[684,9]]}}}],["custom",{"_index":742,"t":{"34":{"position":[[528,6]]}}}],["cutoff",{"_index":12,"t":{"2":{"position":[[129,7]]},"4":{"position":[[172,6],[1098,9],[1828,6],[2212,6],[2425,6]]}}}],["cwd",{"_index":775,"t":{"34":{"position":[[2343,6],[4837,6]]},"36":{"position":[[2517,6]]}}}],["cwd=${pwd",{"_index":725,"t":{"34":{"position":[[242,10],[3339,10]]},"36":{"position":[[575,10]]}}}],["d",{"_index":825,"t":{"34":{"position":[[4782,1]]},"36":{"position":[[2219,1]]}}}],["data",{"_index":494,"t":{"18":{"position":[[2496,4]]},"26":{"position":[[2498,4]]}}}],["data.path",{"_index":42,"t":{"4":{"position":[[261,9]]},"6":{"position":[[134,9]]},"8":{"position":[[213,9]]},"10":{"position":[[347,9]]},"18":{"position":[[192,9]]},"26":{"position":[[219,9]]}}}],["dc|gdc|cluster|band",{"_index":466,"t":{"18":{"position":[[1024,19]]}}}],["decompos",{"_index":415,"t":{"16":{"position":[[15,9],[711,10]]}}}],["default",{"_index":213,"t":{"10":{"position":[[247,10],[2812,7],[2847,7]]},"16":{"position":[[223,8],[265,8]]},"18":{"position":[[161,10],[2254,7],[2292,7]]},"26":{"position":[[188,10]]}}}],["default=0.001",{"_index":107,"t":{"4":{"position":[[1426,13]]},"6":{"position":[[1303,13]]},"8":{"position":[[1310,13]]},"10":{"position":[[1945,13]]},"18":{"position":[[1224,13]]},"26":{"position":[[1796,13]]}}}],["default=0.30",{"_index":104,"t":{"4":{"position":[[1383,12]]},"6":{"position":[[1260,12]]},"8":{"position":[[1267,12]]},"10":{"position":[[1903,12]]},"18":{"position":[[1181,12]]},"26":{"position":[[1753,12]]}}}],["default=0.40",{"_index":110,"t":{"4":{"position":[[1470,12]]},"6":{"position":[[1347,12]]},"8":{"position":[[1354,12]]},"10":{"position":[[1988,12]]},"18":{"position":[[1268,12]]},"26":{"position":[[1840,12]]}}}],["default=0.5",{"_index":288,"t":{"10":{"position":[[2279,11]]},"18":{"position":[[1516,11]]}}}],["default=0.625",{"_index":268,"t":{"10":{"position":[[1543,13]]}}}],["default=1",{"_index":215,"t":{"10":{"position":[[294,9],[331,9],[1455,9],[2250,9],[2640,9],[2664,9],[2689,9]]},"18":{"position":[[260,9],[297,9],[1490,9],[2118,9]]},"26":{"position":[[287,9],[324,9]]}}}],["default=1.0",{"_index":119,"t":{"4":{"position":[[1576,12]]},"6":{"position":[[1453,12]]},"8":{"position":[[1460,12]]},"10":{"position":[[2131,12],[2322,12]]},"18":{"position":[[1374,12],[1559,12]]},"26":{"position":[[1946,12]]}}}],["default=1.00",{"_index":277,"t":{"10":{"position":[[2026,12]]}}}],["default=150",{"_index":81,"t":{"4":{"position":[[1110,11]]},"6":{"position":[[969,11]]},"8":{"position":[[994,11]]},"10":{"position":[[1694,11]]},"18":{"position":[[950,11]]},"26":{"position":[[1474,11]]}}}],["default=2",{"_index":479,"t":{"18":{"position":[[2069,9],[2093,9]]}}}],["default=300",{"_index":79,"t":{"4":{"position":[[1065,11]]},"6":{"position":[[931,11]]},"8":{"position":[[956,11]]},"10":{"position":[[1653,11]]},"18":{"position":[[909,11]]},"26":{"position":[[1433,11]]}}}],["default=40",{"_index":85,"t":{"4":{"position":[[1145,10]]},"6":{"position":[[1004,10]]},"8":{"position":[[1029,10]]},"10":{"position":[[1729,10]]},"18":{"position":[[985,10]]},"26":{"position":[[1509,10]]}}}],["default=5",{"_index":113,"t":{"4":{"position":[[1507,9]]},"6":{"position":[[1384,9]]},"8":{"position":[[1391,9]]},"10":{"position":[[2062,9]]},"18":{"position":[[1304,9]]},"26":{"position":[[1877,9]]}}}],["default=6",{"_index":115,"t":{"4":{"position":[[1543,9]]},"6":{"position":[[1420,9]]},"8":{"position":[[1427,9]]},"10":{"position":[[2098,9]]},"18":{"position":[[1340,9]]},"26":{"position":[[1913,9]]}}}],["default=dstegr",{"_index":92,"t":{"4":{"position":[[1254,14]]},"6":{"position":[[1113,14]]},"8":{"position":[[1138,14]]},"26":{"position":[[1618,14]]}}}],["default=du",{"_index":259,"t":{"10":{"position":[[1391,12]]}}}],["default=off",{"_index":76,"t":{"4":{"position":[[1019,11]]},"6":{"position":[[885,11]]},"8":{"position":[[910,11]]},"10":{"position":[[1331,11],[1574,11],[2420,11],[2776,11],[2938,11]]},"16":{"position":[[182,11]]},"18":{"position":[[1638,11],[2218,11]]},"22":{"position":[[1525,11]]},"26":{"position":[[2000,11]]}}}],["default=sfl",{"_index":265,"t":{"10":{"position":[[1505,12]]}}}],["definit",{"_index":219,"t":{"10":{"position":[[397,10]]},"18":{"position":[[315,10]]},"26":{"position":[[342,10]]}}}],["definition.of.atomic.speci",{"_index":48,"t":{"4":{"position":[[351,29],[406,29]]},"6":{"position":[[217,29],[272,29]]},"8":{"position":[[296,29],[351,29]]},"10":{"position":[[445,29],[524,29]]},"18":{"position":[[361,29],[412,29]]},"26":{"position":[[388,29],[443,29]]}}}],["densiti",{"_index":15,"t":{"2":{"position":[[144,8]]},"10":{"position":[[22,7],[3261,7]]},"20":{"position":[[289,7]]}}}],["depend",{"_index":564,"t":{"22":{"position":[[1384,9]]},"30":{"position":[[94,6]]}}}],["descript",{"_index":537,"t":{"22":{"position":[[512,11]]}}}],["detail",{"_index":352,"t":{"10":{"position":[[3499,7]]},"16":{"position":[[868,8]]},"30":{"position":[[39,8]]},"40":{"position":[[535,8]]}}}],["dev",{"_index":847,"t":{"36":{"position":[[780,3],[803,3],[831,3],[848,3],[875,3],[889,3],[1428,4]]}}}],["dft+u",{"_index":253,"t":{"10":{"position":[[1291,5]]}}}],["diamond",{"_index":454,"t":{"18":{"position":[[184,7]]}}}],["diamond.band",{"_index":495,"t":{"18":{"position":[[2506,12],[2535,12]]}}}],["diamond.dos.tetrahedron",{"_index":510,"t":{"20":{"position":[[134,23]]}}}],["diamond.dos.v",{"_index":503,"t":{"20":{"position":[[8,15]]}}}],["diamond.dos.vec",{"_index":504,"t":{"20":{"position":[[24,15]]}}}],["diamond.gnuband",{"_index":501,"t":{"18":{"position":[[2649,15]]}}}],["diamond.in",{"_index":489,"t":{"18":{"position":[[2433,10]]}}}],["diamond.out",{"_index":490,"t":{"18":{"position":[[2446,11]]}}}],["difficulti",{"_index":342,"t":{"10":{"position":[[3348,10]]}}}],["dii",{"_index":271,"t":{"10":{"position":[[1841,4]]}}}],["diish",{"_index":344,"t":{"10":{"position":[[3415,5]]}}}],["diisk",{"_index":98,"t":{"4":{"position":[[1319,5]]},"6":{"position":[[1196,5]]},"8":{"position":[[1203,5]]},"18":{"position":[[1101,5],[1145,5]]},"26":{"position":[[1689,5]]}}}],["diis|gr",{"_index":100,"t":{"4":{"position":[[1338,7]]},"6":{"position":[[1215,7]]},"8":{"position":[[1222,7]]},"10":{"position":[[1859,7]]},"18":{"position":[[1120,7]]},"26":{"position":[[1708,7]]}}}],["dir",{"_index":743,"t":{"34":{"position":[[555,3],[673,3],[1075,3],[1461,3],[1835,3],[2201,3]]}}}],["directori",{"_index":208,"t":{"10":{"position":[[150,9]]},"28":{"position":[[110,10]]},"32":{"position":[[1534,10]]},"40":{"position":[[741,9]]}}}],["dispers",{"_index":292,"t":{"10":{"position":[[2359,10]]},"18":{"position":[[1596,10]]}}}],["display",{"_index":609,"t":{"28":{"position":[[227,7]]}}}],["distribut",{"_index":557,"t":{"22":{"position":[[897,12]]}}}],["div",{"_index":700,"t":{"32":{"position":[[1092,3],[1190,3]]},"34":{"position":[[2521,3],[2619,3],[3711,3],[3811,3],[4187,3],[4361,3]]}}}],["dn",{"_index":440,"t":{"16":{"position":[[676,4]]}}}],["do",{"_index":311,"t":{"10":{"position":[[2735,3]]},"18":{"position":[[2178,3]]},"20":{"position":[[183,3],[202,3]]}}}],["document",{"_index":626,"t":{"30":{"position":[[48,15]]}}}],["done",{"_index":132,"t":{"4":{"position":[[1775,4]]},"6":{"position":[[1644,4]]},"8":{"position":[[1651,4]]}}}],["dos.erang",{"_index":314,"t":{"10":{"position":[[2788,10]]},"18":{"position":[[2230,10]]}}}],["dos.fileout",{"_index":313,"t":{"10":{"position":[[2750,11]]},"18":{"position":[[2193,11]]}}}],["dos.kgrid",{"_index":317,"t":{"10":{"position":[[2829,9]]},"18":{"position":[[2271,9]]}}}],["dosmain",{"_index":502,"t":{"20":{"position":[[0,7],[233,7]]},"32":{"position":[[1469,7],[1491,7]]},"34":{"position":[[4666,7]]},"36":{"position":[[2104,7]]}}}],["down",{"_index":545,"t":{"22":{"position":[[669,4]]}}}],["download",{"_index":719,"t":{"34":{"position":[[28,8]]}}}],["download.intel.com/akdlm/irc_nas/150e0430",{"_index":750,"t":{"34":{"position":[[868,41]]}}}],["download.intel.com/akdlm/irc_nas/718d6f8f",{"_index":763,"t":{"34":{"position":[[1640,41]]}}}],["download.intel.com/akdlm/irc_nas/7dcd261b",{"_index":757,"t":{"34":{"position":[[1266,41]]}}}],["download.intel.com/akdlm/irc_nas/89283df8",{"_index":735,"t":{"34":{"position":[[403,41]]}}}],["download.intel.com/akdlm/irc_nas/cd17b7f",{"_index":769,"t":{"34":{"position":[[2014,41]]}}}],["download_url",{"_index":806,"t":{"34":{"position":[[3419,15]]},"36":{"position":[[1136,15]]}}}],["download_url=\"https://www.openmx",{"_index":798,"t":{"34":{"position":[[3160,32]]},"36":{"position":[[396,32]]}}}],["dpkg",{"_index":869,"t":{"36":{"position":[[1411,4]]}}}],["dstegr|dstedc|dstevx",{"_index":91,"t":{"4":{"position":[[1232,21]]},"6":{"position":[[1091,21]]},"8":{"position":[[1116,21]]},"26":{"position":[[1596,21]]}}}],["dstevx",{"_index":90,"t":{"4":{"position":[[1223,6]]},"6":{"position":[[1082,6]]},"8":{"position":[[1107,6]]},"26":{"position":[[1587,6]]}}}],["dual",{"_index":257,"t":{"10":{"position":[[1366,4]]}}}],["duel",{"_index":598,"t":{"26":{"position":[[2433,7]]}}}],["e",{"_index":130,"t":{"4":{"position":[[1740,1]]},"6":{"position":[[1611,1]]},"8":{"position":[[1618,1]]},"34":{"position":[[3038,1]]},"36":{"position":[[274,1]]}}}],["e.g",{"_index":10,"t":{"2":{"position":[[108,5]]},"40":{"position":[[616,5]]}}}],["each",{"_index":135,"t":{"4":{"position":[[1823,4]]},"20":{"position":[[311,4]]},"22":{"position":[[290,4]]}}}],["ecebff0a1858/l_fortran",{"_index":754,"t":{"34":{"position":[[925,22]]}}}],["echo",{"_index":122,"t":{"4":{"position":[[1605,4]]},"6":{"position":[[1482,4]]},"8":{"position":[[1489,4]]},"32":{"position":[[199,4],[221,4]]}}}],["ecut",{"_index":147,"t":{"4":{"position":[[2014,5]]}}}],["edit",{"_index":813,"t":{"34":{"position":[[3632,4]]},"36":{"position":[[1349,4]]}}}],["effect",{"_index":518,"t":{"22":{"position":[[74,7]]}}}],["electron",{"_index":248,"t":{"10":{"position":[[1228,10],[3308,10]]},"18":{"position":[[775,10]]},"24":{"position":[[37,10]]},"26":{"position":[[1306,10]]}}}],["employ",{"_index":299,"t":{"10":{"position":[[2509,9]]},"18":{"position":[[1814,9]]}}}],["endors",{"_index":397,"t":{"12":{"position":[[692,8]]}}}],["energi",{"_index":5,"t":{"2":{"position":[[50,6],[122,6]]},"4":{"position":[[1812,6],[1835,6],[2219,6],[2343,6],[2391,6],[2432,6]]},"20":{"position":[[175,7]]}}}],["enhanc",{"_index":332,"t":{"10":{"position":[[3069,11],[3194,11],[3228,12]]},"22":{"position":[[1250,11],[1325,11],[1359,12]]}}}],["env",{"_index":663,"t":{"32":{"position":[[235,3],[844,3]]},"34":{"position":[[2372,4]]}}}],["environ",{"_index":657,"t":{"32":{"position":[[105,11],[176,11]]}}}],["eo",{"_index":895,"t":{"40":{"position":[[155,2]]}}}],["eof",{"_index":40,"t":{"4":{"position":[[229,3],[1601,3]]},"6":{"position":[[102,3],[1478,3]]},"8":{"position":[[181,3],[1485,3]]}}}],["error",{"_index":708,"t":{"32":{"position":[[1563,6]]}}}],["essenti",{"_index":842,"t":{"36":{"position":[[716,9]]}}}],["etc",{"_index":18,"t":{"2":{"position":[[170,4]]}}}],["etc/profile.d/rec_modules.sh",{"_index":897,"t":{"40":{"position":[[185,29]]}}}],["etot",{"_index":148,"t":{"4":{"position":[[2020,4],[2105,5]]},"6":{"position":[[1652,4],[1735,5]]},"8":{"position":[[1662,4],[1747,5]]}}}],["etot.dat",{"_index":151,"t":{"4":{"position":[[2066,10]]},"6":{"position":[[1699,10]]},"8":{"position":[[1708,10]]}}}],["eula",{"_index":748,"t":{"34":{"position":[[651,4],[772,4],[1053,4],[1172,4],[1439,4],[1552,4],[1813,4],[1926,4],[2179,4],[2288,4]]}}}],["euler",{"_index":546,"t":{"22":{"position":[[681,5],[750,5],[917,5],[994,5]]}}}],["ev",{"_index":229,"t":{"10":{"position":[[574,2],[701,2]]},"16":{"position":[[235,2],[277,2]]}}}],["even",{"_index":382,"t":{"12":{"position":[[446,4]]}}}],["exampl",{"_index":22,"t":{"4":{"position":[[21,7]]},"10":{"position":[[111,7]]},"12":{"position":[[841,8]]},"18":{"position":[[58,7]]},"28":{"position":[[498,7]]},"40":{"position":[[794,7]]}}}],["execut",{"_index":704,"t":{"32":{"position":[[1418,12]]}}}],["exist",{"_index":296,"t":{"10":{"position":[[2467,6]]},"18":{"position":[[1772,6]]}}}],["exit",{"_index":791,"t":{"34":{"position":[[3003,4]]},"36":{"position":[[239,4]]}}}],["export",{"_index":691,"t":{"32":{"position":[[827,6],[858,6],[1734,6]]},"34":{"position":[[5056,6]]},"36":{"position":[[2445,6]]}}}],["express",{"_index":525,"t":{"22":{"position":[[221,9]]}}}],["extract",{"_index":493,"t":{"18":{"position":[[2474,7]]},"26":{"position":[[2476,7]]}}}],["f",{"_index":857,"t":{"36":{"position":[[908,1]]},"40":{"position":[[307,1]]}}}],["factor",{"_index":616,"t":{"28":{"position":[[367,7]]}}}],["failur",{"_index":793,"t":{"34":{"position":[[3025,7]]},"36":{"position":[[261,7]]}}}],["fallow",{"_index":874,"t":{"36":{"position":[[1521,6],[1870,6]]}}}],["fc",{"_index":666,"t":{"32":{"position":[[273,3],[450,2],[1152,2]]},"34":{"position":[[2581,2],[3773,2]]},"36":{"position":[[1492,2]]}}}],["fcommon",{"_index":872,"t":{"36":{"position":[[1473,7],[1679,7]]}}}],["fermisurfer.fileout",{"_index":485,"t":{"18":{"position":[[2323,19]]}}}],["few",{"_index":506,"t":{"20":{"position":[[52,3]]}}}],["ffast",{"_index":871,"t":{"36":{"position":[[1461,5],[1509,5],[1667,5],[1858,5]]}}}],["fftw3",{"_index":868,"t":{"36":{"position":[[1404,6]]}}}],["fi",{"_index":828,"t":{"34":{"position":[[4831,2]]},"36":{"position":[[1125,2],[1128,2],[2268,2]]}}}],["field",{"_index":550,"t":{"22":{"position":[[717,5],[784,5],[953,5],[1028,5]]}}}],["file",{"_index":26,"t":{"4":{"position":[[62,5]]},"10":{"position":[[125,4],[205,4]]},"16":{"position":[[857,5]]},"18":{"position":[[66,5],[90,5],[121,4],[2519,5]]},"20":{"position":[[129,4]]},"26":{"position":[[117,5],[148,4],[2521,5]]},"28":{"position":[[69,4],[149,4],[182,4],[476,4]]},"40":{"position":[[361,6],[404,5],[611,4],[802,5]]}}}],["final",{"_index":497,"t":{"18":{"position":[[2548,8]]},"26":{"position":[[2550,8]]}}}],["find",{"_index":350,"t":{"10":{"position":[[3489,4]]},"28":{"position":[[62,4]]},"36":{"position":[[1368,4]]}}}],["first",{"_index":585,"t":{"26":{"position":[[53,5]]}}}],["flag",{"_index":571,"t":{"22":{"position":[[1483,5]]},"32":{"position":[[285,5],[1024,6]]}}}],["follow",{"_index":384,"t":{"12":{"position":[[475,9]]},"32":{"position":[[834,9],[1014,9]]},"36":{"position":[[27,9]]}}}],["fopenmp",{"_index":873,"t":{"36":{"position":[[1482,7],[1547,7],[1688,9],[1896,9]]}}}],["forc",{"_index":611,"t":{"28":{"position":[[251,7],[298,5],[328,5]]}}}],["format",{"_index":375,"t":{"12":{"position":[[367,7]]}}}],["found",{"_index":444,"t":{"16":{"position":[[746,5]]},"32":{"position":[[696,5]]},"40":{"position":[[439,5]]}}}],["free",{"_index":370,"t":{"12":{"position":[[298,4]]}}}],["fs",{"_index":289,"t":{"10":{"position":[[2291,4]]},"18":{"position":[[1528,4]]}}}],["full",{"_index":409,"t":{"12":{"position":[[951,4]]},"22":{"position":[[56,4],[1433,4]]}}}],["fulli",{"_index":516,"t":{"22":{"position":[[20,5]]}}}],["function",{"_index":524,"t":{"22":{"position":[[207,9]]}}}],["g",{"_index":432,"t":{"16":{"position":[[392,1]]},"18":{"position":[[1877,1],[1972,1],[2001,1]]},"26":{"position":[[2085,1],[2132,1],[2232,1]]},"34":{"position":[[362,3]]}}}],["gawk",{"_index":733,"t":{"34":{"position":[[353,4]]}}}],["gcc",{"_index":709,"t":{"32":{"position":[[1597,4],[1615,3]]},"34":{"position":[[358,3]]}}}],["gener",{"_index":555,"t":{"22":{"position":[[850,8]]}}}],["geometri",{"_index":280,"t":{"10":{"position":[[2164,8]]},"18":{"position":[[1409,8]]}}}],["gfortran",{"_index":844,"t":{"36":{"position":[[746,8]]}}}],["gga",{"_index":67,"t":{"4":{"position":[[915,3]]},"6":{"position":[[781,3]]},"8":{"position":[[806,3]]},"26":{"position":[[1335,3]]}}}],["github",{"_index":906,"t":{"40":{"position":[[451,6]]}}}],["give",{"_index":386,"t":{"12":{"position":[[515,4],[772,4]]}}}],["given",{"_index":400,"t":{"12":{"position":[[745,6]]}}}],["gnu",{"_index":838,"t":{"36":{"position":[[68,3]]}}}],["gnu/libscalapack",{"_index":864,"t":{"36":{"position":[[1055,16]]}}}],["gnu/libscalapack.so",{"_index":860,"t":{"36":{"position":[[932,19],[993,19],[1105,19]]}}}],["gnuplot",{"_index":498,"t":{"18":{"position":[[2593,7],[2641,7]]},"26":{"position":[[2595,7],[2634,7]]}}}],["go",{"_index":608,"t":{"28":{"position":[[221,2],[313,2]]}}}],["good",{"_index":0,"t":{"2":{"position":[[6,4]]}}}],["grep",{"_index":129,"t":{"4":{"position":[[1734,4]]},"6":{"position":[[1605,4]]},"8":{"position":[[1612,4]]},"26":{"position":[[2428,4]]}}}],["grid",{"_index":14,"t":{"2":{"position":[[139,4]]},"6":{"position":[[52,4],[1138,7],[1146,7],[1154,7]]}}}],["h",{"_index":861,"t":{"36":{"position":[[969,1]]}}}],["hamiltonian",{"_index":321,"t":{"10":{"position":[[2887,11]]}}}],["hartre",{"_index":121,"t":{"4":{"position":[[1591,9]]},"6":{"position":[[1468,9]]},"8":{"position":[[1475,9]]},"10":{"position":[[2146,9]]},"18":{"position":[[1389,9]]},"26":{"position":[[1961,9]]}}}],["hartree/bohr",{"_index":291,"t":{"10":{"position":[[2337,14]]},"18":{"position":[[1574,14]]}}}],["help",{"_index":913,"t":{"40":{"position":[[562,4],[705,4]]}}}],["here",{"_index":19,"t":{"4":{"position":[[0,4]]},"10":{"position":[[3241,4],[3507,5]]},"16":{"position":[[84,4]]},"18":{"position":[[72,4]]},"24":{"position":[[0,4]]},"26":{"position":[[0,4],[99,4]]},"28":{"position":[[487,4]]},"40":{"position":[[0,4]]}}}],["holder",{"_index":367,"t":{"12":{"position":[[254,6]]}}}],["home/svu/slspkd/openmx3.9/dft_data19",{"_index":218,"t":{"10":{"position":[[357,37]]},"18":{"position":[[202,37]]},"26":{"position":[[229,37]]}}}],["hpc",{"_index":634,"t":{"30":{"position":[[205,3]]},"32":{"position":[[778,3]]},"40":{"position":[[40,3]]}}}],["hs.fileout",{"_index":323,"t":{"10":{"position":[[2913,10]]}}}],["http://creativecommons.org/licenses/by/4.0",{"_index":411,"t":{"12":{"position":[[984,43]]}}}],["http://t",{"_index":639,"t":{"30":{"position":[[245,8]]}}}],["http://www.openmx",{"_index":412,"t":{"14":{"position":[[0,17]]},"16":{"position":[[877,17]]},"30":{"position":[[301,17]]}}}],["https://registrationcent",{"_index":734,"t":{"34":{"position":[[376,26],[841,26],[1239,26],[1613,26],[1987,26]]}}}],["hubbard",{"_index":204,"t":{"10":{"position":[[75,7]]}}}],["hubbard.u.valu",{"_index":228,"t":{"10":{"position":[[554,17],[666,17]]}}}],["hund.j.valu",{"_index":239,"t":{"10":{"position":[[684,14],[793,14]]}}}],["i${mklroot}/includ",{"_index":675,"t":{"32":{"position":[[430,19],[1132,19]]},"34":{"position":[[2561,19],[3751,19]]}}}],["i${mklroot}/include/fftw",{"_index":674,"t":{"32":{"position":[[404,24],[476,24],[1106,24]]},"34":{"position":[[2535,24],[3725,24]]}}}],["i${mklroot}\\/includ",{"_index":820,"t":{"34":{"position":[[4229,22]]}}}],["i${mklroot}\\/include\\/fftw",{"_index":819,"t":{"34":{"position":[[4201,26]]}}}],["i.",{"_index":566,"t":{"22":{"position":[[1411,5]]}}}],["idea",{"_index":1,"t":{"2":{"position":[[11,4]]}}}],["import",{"_index":139,"t":{"4":{"position":[[1872,6],[1891,6]]}}}],["includ",{"_index":203,"t":{"10":{"position":[[65,9]]},"12":{"position":[[133,8]]}}}],["incorpor",{"_index":567,"t":{"22":{"position":[[1420,12]]}}}],["indic",{"_index":390,"t":{"12":{"position":[[575,8]]}}}],["individu",{"_index":416,"t":{"16":{"position":[[29,10]]}}}],["initi",{"_index":324,"t":{"10":{"position":[[2962,7]]},"22":{"position":[[262,7],[613,7],[646,7],[863,7]]},"34":{"position":[[2350,10]]}}}],["inlin",{"_index":144,"t":{"4":{"position":[[1935,6]]}}}],["input",{"_index":25,"t":{"4":{"position":[[56,5]]},"10":{"position":[[119,5]]},"18":{"position":[[84,5]]},"26":{"position":[[111,5]]},"40":{"position":[[355,5],[605,5]]}}}],["input.txt",{"_index":901,"t":{"40":{"position":[[332,9]]}}}],["instal",{"_index":210,"t":{"10":{"position":[[173,14]]},"30":{"position":[[68,12],[159,10]]},"32":{"position":[[55,10],[1449,7]]},"34":{"position":[[41,7],[147,12],[309,7],[325,7],[547,7],[665,7],[1067,7],[1453,7],[1827,7],[2193,7],[2828,14],[4708,7]]},"36":{"position":[[47,7],[662,7],[675,7],[2146,7]]},"38":{"position":[[40,13]]},"40":{"position":[[764,12]]}}}],["install_dir",{"_index":826,"t":{"34":{"position":[[4784,14],[4816,14],[4884,14]]},"36":{"position":[[2221,14],[2253,14],[2311,14]]}}}],["install_dir=\"${home}/openmx/${openmx_v",{"_index":800,"t":{"34":{"position":[[3231,42]]},"36":{"position":[[467,42]]}}}],["install_dir}/work",{"_index":833,"t":{"34":{"position":[[4970,20],[4996,19]]},"36":{"position":[[2397,20],[2423,19]]}}}],["install_path=\"/workspaces/compil",{"_index":724,"t":{"34":{"position":[[205,36]]}}}],["install_path}/intel",{"_index":744,"t":{"34":{"position":[[559,21],[677,21],[1079,21],[1465,21],[1839,21],[2205,21]]}}}],["instead",{"_index":694,"t":{"32":{"position":[[968,8]]},"34":{"position":[[2944,8]]},"36":{"position":[[182,8]]}}}],["insul",{"_index":575,"t":{"24":{"position":[[73,10]]}}}],["integr",{"_index":167,"t":{"4":{"position":[[2309,13]]},"20":{"position":[[191,10]]}}}],["intel",{"_index":652,"t":{"32":{"position":[[20,5],[350,5],[723,5]]},"34":{"position":[[67,5],[179,5]]}}}],["intel_license_file=/app1/centos6.3/intel/xe_2015/composer_xe_2015.3.187/licens",{"_index":692,"t":{"32":{"position":[[865,82]]}}}],["intend",{"_index":402,"t":{"12":{"position":[[823,8]]}}}],["interact",{"_index":508,"t":{"20":{"position":[[64,14]]}}}],["intern",{"_index":358,"t":{"12":{"position":[[63,13]]}}}],["introduc",{"_index":582,"t":{"24":{"position":[[210,10]]}}}],["ip",{"_index":698,"t":{"32":{"position":[[1080,2],[1178,2]]},"34":{"position":[[2509,2],[2607,2],[3699,2],[3799,2],[4175,2],[4349,2]]}}}],["issu",{"_index":689,"t":{"32":{"position":[[707,6]]}}}],["j",{"_index":894,"t":{"40":{"position":[[153,1]]}}}],["j${num_proc",{"_index":824,"t":{"34":{"position":[[4680,13]]},"36":{"position":[[2118,13]]}}}],["j8",{"_index":706,"t":{"32":{"position":[[1437,2]]}}}],["jjj",{"_index":563,"t":{"22":{"position":[[1380,3]]}}}],["job",{"_index":488,"t":{"18":{"position":[[2400,3]]},"26":{"position":[[2300,3]]},"40":{"position":[[21,3]]}}}],["jupyt",{"_index":903,"t":{"40":{"position":[[368,7]]}}}],["k",{"_index":13,"t":{"2":{"position":[[137,1]]},"4":{"position":[[1077,3]]},"6":{"position":[[943,3],[1649,2]]},"8":{"position":[[968,3]]},"10":{"position":[[1665,3],[2574,1]]},"16":{"position":[[349,1],[478,1]]},"18":{"position":[[921,3]]},"26":{"position":[[1445,3]]},"40":{"position":[[724,1]]}}}],["kernel",{"_index":654,"t":{"32":{"position":[[38,6],[361,6]]}}}],["keyword",{"_index":420,"t":{"16":{"position":[[106,9]]},"22":{"position":[[1116,8]]}}}],["kgrid1",{"_index":318,"t":{"10":{"position":[[2857,6]]},"18":{"position":[[2302,6]]}}}],["kgrid2",{"_index":319,"t":{"10":{"position":[[2864,6]]},"18":{"position":[[2309,6]]}}}],["kgrid3",{"_index":320,"t":{"10":{"position":[[2871,6]]},"18":{"position":[[2316,6]]}}}],["kinet",{"_index":11,"t":{"2":{"position":[[114,7]]}}}],["kpoint.in",{"_index":812,"t":{"34":{"position":[[3611,9]]},"36":{"position":[[1328,9]]}}}],["l",{"_index":478,"t":{"18":{"position":[[1941,1],[1970,1]]},"26":{"position":[[2083,1]]},"36":{"position":[[1417,1]]},"40":{"position":[[106,1],[286,1]]}}}],["l$mklroot/lib/intel64",{"_index":679,"t":{"32":{"position":[[541,21],[1243,21]]},"34":{"position":[[3867,21]]}}}],["l${mklroot}/include/fftw",{"_index":677,"t":{"32":{"position":[[507,24],[1209,24]]},"34":{"position":[[3833,24]]}}}],["l${mklroot}/lib/intel64",{"_index":779,"t":{"34":{"position":[[2638,23]]}}}],["l${mklroot}\\/lib\\/intel64",{"_index":823,"t":{"34":{"position":[[4455,25]]}}}],["l_dpcpp",{"_index":746,"t":{"34":{"position":[[586,9],[707,9],[787,7]]}}}],["l_fortran",{"_index":756,"t":{"34":{"position":[[990,11],[1109,11],[1187,9]]}}}],["l_mpi_oneapi_p_2021.9.0.43482_offline.sh",{"_index":768,"t":{"34":{"position":[[1756,42],[1869,42],[1941,40]]}}}],["l_onemkl_p_2023.1.0.46342_offline.sh",{"_index":774,"t":{"34":{"position":[[2126,38],[2235,38],[2303,36]]}}}],["l_tbb_oneapi_p_2021.9.0.43484_offline.sh",{"_index":762,"t":{"34":{"position":[[1382,42],[1495,42],[1567,40]]}}}],["last",{"_index":335,"t":{"10":{"position":[[3132,4]]}}}],["lattic",{"_index":16,"t":{"2":{"position":[[153,7]]},"10":{"position":[[2491,7]]},"18":{"position":[[1796,7]]}}}],["launch",{"_index":832,"t":{"34":{"position":[[4956,8]]},"36":{"position":[[2383,8]]}}}],["layer",{"_index":583,"t":{"24":{"position":[[231,7]]}}}],["lbla",{"_index":881,"t":{"36":{"position":[[1611,5],[2032,5]]}}}],["ld_library_path",{"_index":661,"t":{"32":{"position":[[204,16]]}}}],["lda",{"_index":463,"t":{"18":{"position":[[804,3]]}}}],["lda+u",{"_index":328,"t":{"10":{"position":[[3008,5],[3112,5]]},"22":{"position":[[1293,5]]}}}],["lda|lsda",{"_index":69,"t":{"4":{"position":[[925,8]]},"6":{"position":[[791,8]]},"8":{"position":[[816,8]]},"10":{"position":[[1269,8]]},"18":{"position":[[810,8]]},"26":{"position":[[1345,8]]}}}],["ldl",{"_index":781,"t":{"34":{"position":[[2788,3],[4607,5]]}}}],["ldo",{"_index":312,"t":{"10":{"position":[[2743,4]]}}}],["left",{"_index":622,"t":{"28":{"position":[[468,4]]}}}],["length",{"_index":615,"t":{"28":{"position":[[360,6]]}}}],["level.of.fileout",{"_index":217,"t":{"10":{"position":[[310,16]]},"18":{"position":[[276,16]]},"26":{"position":[[303,16]]}}}],["level.of.stdout",{"_index":214,"t":{"10":{"position":[[274,15]]},"18":{"position":[[240,15]]},"26":{"position":[[267,15]]}}}],["lfftw3",{"_index":678,"t":{"32":{"position":[[533,6],[1235,6]]},"34":{"position":[[3859,6]]},"36":{"position":[[1564,6],[1985,6]]}}}],["lgfortran",{"_index":882,"t":{"36":{"position":[[1618,9],[2039,11]]}}}],["lib",{"_index":667,"t":{"32":{"position":[[281,3],[501,4],[1203,4]]},"34":{"position":[[2632,4],[3826,3]]},"36":{"position":[[1557,3]]}}}],["libblas3",{"_index":845,"t":{"36":{"position":[[757,8]]}}}],["libc6",{"_index":848,"t":{"36":{"position":[[786,5]]}}}],["libelpa",{"_index":856,"t":{"36":{"position":[[881,7]]}}}],["libfftw3",{"_index":849,"t":{"36":{"position":[[794,8],[1419,8]]}}}],["libgcc",{"_index":850,"t":{"36":{"position":[[809,6]]}}}],["liblapack",{"_index":852,"t":{"36":{"position":[[821,9]]}}}],["libopenbla",{"_index":846,"t":{"36":{"position":[[768,11]]}}}],["libopenmpi",{"_index":853,"t":{"36":{"position":[[837,10]]}}}],["librari",{"_index":629,"t":{"30":{"position":[[143,10]]},"32":{"position":[[45,9],[320,10],[368,10]]},"34":{"position":[[80,10]]},"36":{"position":[[72,10]]}}}],["libscalapack",{"_index":854,"t":{"36":{"position":[[854,12]]}}}],["licens",{"_index":353,"t":{"12":{"position":[[13,8],[77,8],[176,8],[246,7],[562,8],[756,7],[969,8]]},"32":{"position":[[729,7]]}}}],["licensor",{"_index":396,"t":{"12":{"position":[[683,8]]}}}],["lifcor",{"_index":686,"t":{"32":{"position":[[668,7],[1370,7]]},"34":{"position":[[2731,7],[3994,7],[4550,7]]}}}],["limit",{"_index":407,"t":{"12":{"position":[[911,5]]}}}],["link",{"_index":389,"t":{"12":{"position":[[550,4]]}}}],["linux",{"_index":859,"t":{"36":{"position":[[926,5],[987,5],[1049,5],[1099,5]]}}}],["liomp5",{"_index":780,"t":{"34":{"position":[[2766,6],[4585,6]]}}}],["llapack",{"_index":880,"t":{"36":{"position":[[1602,7],[2023,7]]}}}],["lm",{"_index":711,"t":{"32":{"position":[[1632,2]]},"34":{"position":[[2784,2],[4603,2],[4736,2]]},"36":{"position":[[2173,2]]}}}],["lmkl_blacs_intelmpi_lp64",{"_index":680,"t":{"32":{"position":[[564,24],[1266,24]]},"34":{"position":[[2740,24],[3890,24],[4559,24]]}}}],["lmkl_core",{"_index":683,"t":{"32":{"position":[[628,9],[1330,9]]},"34":{"position":[[2720,9],[3954,9],[4539,9]]}}}],["lmkl_intel_lp64",{"_index":682,"t":{"32":{"position":[[611,15],[1313,15]]},"34":{"position":[[2684,15],[3937,15],[4503,15]]}}}],["lmkl_intel_thread",{"_index":684,"t":{"32":{"position":[[639,17],[1341,17]]},"34":{"position":[[2701,17],[3965,17],[4520,17]]}}}],["lmkl_scalapack_lp64",{"_index":681,"t":{"32":{"position":[[590,19],[1292,19]]},"34":{"position":[[2663,19],[3916,19],[4482,19]]}}}],["lmpi",{"_index":877,"t":{"36":{"position":[[1572,4],[1993,4]]}}}],["lmpi_mpifh",{"_index":878,"t":{"36":{"position":[[1578,10],[1999,10]]}}}],["ln",{"_index":862,"t":{"36":{"position":[[1027,2]]}}}],["load",{"_index":655,"t":{"32":{"position":[[66,4],[135,4],[809,5],[997,4]]},"40":{"position":[[222,4]]}}}],["locat",{"_index":621,"t":{"28":{"position":[[453,7]]},"34":{"position":[[535,9]]}}}],["look",{"_index":446,"t":{"16":{"position":[[769,4]]}}}],["lot",{"_index":918,"t":{"40":{"position":[[786,4]]}}}],["lpthread",{"_index":685,"t":{"32":{"position":[[658,8],[1360,8]]},"34":{"position":[[2774,8],[3984,8],[4593,8]]}}}],["lscalapack",{"_index":879,"t":{"36":{"position":[[1590,10],[2011,10]]}}}],["lsda",{"_index":250,"t":{"10":{"position":[[1259,4]]}}}],["m",{"_index":434,"t":{"16":{"position":[[435,1]]}}}],["machin",{"_index":887,"t":{"38":{"position":[[140,9]]}}}],["made",{"_index":337,"t":{"10":{"position":[[3209,5]]},"12":{"position":[[600,5]]},"22":{"position":[[1340,5]]}}}],["magnet",{"_index":549,"t":{"22":{"position":[[708,8],[732,8],[775,8],[799,8],[944,8],[971,8],[1019,8],[1046,8]]},"24":{"position":[[131,9]]},"28":{"position":[[30,8]]}}}],["make",{"_index":705,"t":{"32":{"position":[[1431,4],[1444,4],[1486,4]]},"34":{"position":[[366,4],[4661,4],[4674,4],[4703,4]]},"36":{"position":[[2099,4],[2112,4],[2141,4]]}}}],["makefil",{"_index":664,"t":{"32":{"position":[[248,8]]},"34":{"position":[[2420,8],[3637,8]]},"36":{"position":[[1354,8]]}}}],["manner",{"_index":393,"t":{"12":{"position":[[638,7]]}}}],["manual",{"_index":911,"t":{"40":{"position":[[516,6]]}}}],["markersize=5",{"_index":155,"t":{"4":{"position":[[2117,13]]},"6":{"position":[[1747,13]]},"8":{"position":[[1759,13]]}}}],["materi",{"_index":361,"t":{"12":{"position":[[102,9],[279,10],[341,8],[420,8],[933,9]]}}}],["math",{"_index":670,"t":{"32":{"position":[[356,4]]},"36":{"position":[[1467,4],[1515,4],[1673,4],[1864,4]]}}}],["matplotlib",{"_index":143,"t":{"4":{"position":[[1923,11]]}}}],["matplotlib.pyplot",{"_index":141,"t":{"4":{"position":[[1898,17]]}}}],["md",{"_index":279,"t":{"10":{"position":[[2158,2]]},"18":{"position":[[1403,2]]}}}],["md.maxit",{"_index":285,"t":{"10":{"position":[[2235,10]]},"18":{"position":[[1475,10]]}}}],["md.opt.criterion",{"_index":290,"t":{"10":{"position":[[2296,16]]},"18":{"position":[[1533,16]]}}}],["md.timestep",{"_index":286,"t":{"10":{"position":[[2260,11]]},"18":{"position":[[1500,11]]}}}],["md.type",{"_index":282,"t":{"10":{"position":[[2188,7]]},"18":{"position":[[1433,7]]}}}],["mean",{"_index":94,"t":{"4":{"position":[[1287,5]]},"6":{"position":[[1164,5]]},"8":{"position":[[1171,5]]},"10":{"position":[[1809,5],[3179,5],[3219,5]]},"18":{"position":[[1062,5]]},"22":{"position":[[1177,5],[1310,5],[1350,5]]},"26":{"position":[[1651,5]]}}}],["medium",{"_index":374,"t":{"12":{"position":[[357,6]]}}}],["menu",{"_index":606,"t":{"28":{"position":[[176,5],[235,4],[439,4],[481,5]]}}}],["method",{"_index":165,"t":{"4":{"position":[[2278,8]]},"10":{"position":[[3118,6],[3454,6]]},"20":{"position":[[98,6]]},"22":{"position":[[1299,7]]}}}],["minor_ver=\"3.9",{"_index":795,"t":{"34":{"position":[[3059,15]]},"36":{"position":[[295,15]]}}}],["mismatch",{"_index":876,"t":{"36":{"position":[[1537,8],[1886,8]]}}}],["mkdir",{"_index":804,"t":{"34":{"position":[[3350,5],[4807,5]]},"36":{"position":[[586,5],[2244,5]]}}}],["mklroot",{"_index":662,"t":{"32":{"position":[[226,8],[1031,7]]},"34":{"position":[[2444,7],[3648,7]]}}}],["mn",{"_index":531,"t":{"22":{"position":[[362,2]]}}}],["mo",{"_index":304,"t":{"10":{"position":[[2590,2]]},"18":{"position":[[2019,2]]}}}],["mo.fileout",{"_index":306,"t":{"10":{"position":[[2602,10]]},"18":{"position":[[2031,10]]}}}],["mo.kpoint",{"_index":310,"t":{"10":{"position":[[2699,10],[2722,10]]},"18":{"position":[[2128,10],[2163,10]]}}}],["mo.nkpoint",{"_index":309,"t":{"10":{"position":[[2674,10]]},"18":{"position":[[2103,10]]}}}],["modifi",{"_index":614,"t":{"28":{"position":[[319,6]]}}}],["modul",{"_index":659,"t":{"32":{"position":[[128,6],[764,6],[802,6],[990,6],[1602,6]]},"40":{"position":[[215,6]]}}}],["modulefil",{"_index":656,"t":{"32":{"position":[[86,11]]}}}],["moment",{"_index":551,"t":{"22":{"position":[[741,6],[808,7],[980,6],[1055,6]]}}}],["monitor",{"_index":597,"t":{"26":{"position":[[2400,7]]}}}],["moral",{"_index":406,"t":{"12":{"position":[[894,5]]}}}],["more",{"_index":351,"t":{"10":{"position":[[3494,4]]},"16":{"position":[[863,4]]}}}],["mpi",{"_index":669,"t":{"32":{"position":[[342,3]]}}}],["mpicc",{"_index":671,"t":{"32":{"position":[[384,5]]},"36":{"position":[[1450,5],[1656,5],[2154,5]]}}}],["mpif90",{"_index":676,"t":{"32":{"position":[[455,6]]},"36":{"position":[[1497,6],[1846,6]]}}}],["mpiicc",{"_index":696,"t":{"32":{"position":[[1061,6]]},"34":{"position":[[2490,6],[3680,6],[4156,6],[4716,6]]}}}],["mpiifort",{"_index":701,"t":{"32":{"position":[[1157,8]]},"34":{"position":[[2586,8],[3778,8],[4328,8]]}}}],["mpirun",{"_index":124,"t":{"4":{"position":[[1642,6]]},"6":{"position":[[1517,6]]},"8":{"position":[[1524,6]]},"18":{"position":[[2379,6],[2412,6]]},"26":{"position":[[2279,6],[2312,6]]},"34":{"position":[[5083,6]]},"36":{"position":[[2472,6]]},"38":{"position":[[72,6]]},"40":{"position":[[291,6]]}}}],["mv",{"_index":647,"t":{"30":{"position":[[412,2]]},"34":{"position":[[3608,2]]},"36":{"position":[[1325,2]]}}}],["n",{"_index":896,"t":{"40":{"position":[[164,1]]}}}],["n1",{"_index":467,"t":{"18":{"position":[[1068,2]]}}}],["n2",{"_index":469,"t":{"18":{"position":[[1073,2]]}}}],["n3",{"_index":470,"t":{"18":{"position":[[1078,2]]}}}],["name",{"_index":212,"t":{"10":{"position":[[210,4]]},"18":{"position":[[126,4]]},"22":{"position":[[561,4]]},"26":{"position":[[153,4]]},"28":{"position":[[74,5]]}}}],["name=\"alat",{"_index":181,"t":{"8":{"position":[[34,11]]}}}],["name=\"ecut",{"_index":32,"t":{"4":{"position":[[156,11]]}}}],["name=\"kgrid",{"_index":172,"t":{"6":{"position":[[35,12]]}}}],["name}_${alat",{"_index":194,"t":{"8":{"position":[[1507,16]]}}}],["name}_${alat}.in",{"_index":189,"t":{"8":{"position":[[159,18],[1571,18]]}}}],["name}_${alat}.out",{"_index":195,"t":{"8":{"position":[[1592,19],[1631,19]]}}}],["name}_${cutoff",{"_index":123,"t":{"4":{"position":[[1623,18]]}}}],["name}_${cutoff}.in",{"_index":39,"t":{"4":{"position":[[205,20],[1689,20]]}}}],["name}_${cutoff}.out",{"_index":128,"t":{"4":{"position":[[1712,21],[1753,21]]}}}],["name}_${grid",{"_index":175,"t":{"6":{"position":[[1500,16]]}}}],["name}_${grid}.in",{"_index":173,"t":{"6":{"position":[[80,18],[1564,18]]}}}],["name}_${grid}.out",{"_index":176,"t":{"6":{"position":[[1585,19],[1624,19]]}}}],["nc",{"_index":522,"t":{"22":{"position":[[154,2],[185,2]]}}}],["necessari",{"_index":401,"t":{"12":{"position":[[804,9]]},"32":{"position":[[166,9]]}}}],["need",{"_index":364,"t":{"12":{"position":[[200,4]]},"28":{"position":[[267,4]]},"32":{"position":[[819,4],[1573,5]]},"34":{"position":[[4945,4]]},"36":{"position":[[2372,4]]}}}],["next",{"_index":491,"t":{"18":{"position":[[2458,4]]},"26":{"position":[[2460,4]]}}}],["ni",{"_index":222,"t":{"10":{"position":[[475,2],[577,2],[704,2],[909,2],[938,2]]}}}],["ni6.0",{"_index":223,"t":{"10":{"position":[[478,6]]}}}],["ni_ca19",{"_index":225,"t":{"10":{"position":[[494,8]]}}}],["nio",{"_index":201,"t":{"10":{"position":[[44,3],[134,3],[270,3]]}}}],["nk1xnk2xnk3",{"_index":590,"t":{"26":{"position":[[1657,11]]}}}],["nomd",{"_index":283,"t":{"10":{"position":[[2196,4]]},"18":{"position":[[1441,4]]}}}],["nomd|opt|diis|nve|nvt_vs|nvt_nh",{"_index":284,"t":{"10":{"position":[[2203,31]]}}}],["nomd|opt|nve|nvt_vs|nvt_nh",{"_index":473,"t":{"18":{"position":[[1448,26]]}}}],["non",{"_index":520,"t":{"22":{"position":[[105,3],[871,3]]},"28":{"position":[[17,3]]}}}],["noncollinear",{"_index":578,"t":{"24":{"position":[[118,12]]}}}],["note",{"_index":159,"t":{"4":{"position":[[2203,4]]},"10":{"position":[[2950,4]]}}}],["notebook",{"_index":904,"t":{"40":{"position":[[376,10]]}}}],["notic",{"_index":398,"t":{"12":{"position":[[718,8]]}}}],["np",{"_index":125,"t":{"4":{"position":[[1650,2],[1888,2]]},"6":{"position":[[1525,2]]},"8":{"position":[[1532,2]]},"18":{"position":[[2420,2]]},"26":{"position":[[2320,2]]},"34":{"position":[[5091,2]]},"36":{"position":[[2480,2]]},"38":{"position":[[80,2]]},"40":{"position":[[254,5],[299,2],[302,3]]}}}],["np.loadtxt(\"../src/convergence/alat",{"_index":196,"t":{"8":{"position":[[1669,35]]}}}],["np.loadtxt(\"../src/convergence/ecut",{"_index":149,"t":{"4":{"position":[[2027,35]]}}}],["np.loadtxt(\"../src/convergence/kgrid",{"_index":177,"t":{"6":{"position":[[1659,36]]}}}],["nu",{"_index":633,"t":{"30":{"position":[[201,3]]},"32":{"position":[[774,3]]},"40":{"position":[[36,3]]}}}],["num.homo",{"_index":307,"t":{"10":{"position":[[2626,9]]},"18":{"position":[[2055,9]]}}}],["num.lumo",{"_index":308,"t":{"10":{"position":[[2650,9]]},"18":{"position":[[2079,9]]}}}],["num_proc",{"_index":835,"t":{"34":{"position":[[5094,12]]},"36":{"position":[[2483,12]]}}}],["num_procs=$(nproc",{"_index":801,"t":{"34":{"position":[[3274,18]]},"36":{"position":[[510,18]]}}}],["number",{"_index":540,"t":{"22":{"position":[[544,6]]}}}],["numer",{"_index":166,"t":{"4":{"position":[[2299,9]]}}}],["numpi",{"_index":140,"t":{"4":{"position":[[1879,5]]}}}],["o",{"_index":154,"t":{"4":{"position":[[2111,2]]},"6":{"position":[[1741,2]]},"8":{"position":[[1753,2]]},"10":{"position":[[503,1],[629,1],[756,1],[975,1],[1007,1]]},"22":{"position":[[422,1]]},"32":{"position":[[1636,1]]},"34":{"position":[[4740,1]]},"36":{"position":[[2177,1]]}}}],["o3",{"_index":672,"t":{"32":{"position":[[391,2],[463,2],[1069,2],[1167,2]]},"34":{"position":[[2498,2],[2596,2],[3688,2],[3788,2],[4164,2],[4338,2]]},"36":{"position":[[1457,2],[1505,2],[1663,2],[1854,2]]}}}],["o5.0",{"_index":226,"t":{"10":{"position":[[505,4]]}}}],["o_ca19",{"_index":227,"t":{"10":{"position":[[517,6]]}}}],["obtain",{"_index":365,"t":{"12":{"position":[[208,6]]}}}],["occup",{"_index":543,"t":{"22":{"position":[[621,10],[654,10]]}}}],["omp_num_threads=1",{"_index":834,"t":{"34":{"position":[[5063,17]]},"36":{"position":[[2452,17]]}}}],["ompi_info",{"_index":870,"t":{"36":{"position":[[1433,9]]}}}],["on",{"_index":632,"t":{"30":{"position":[[194,3]]}}}],["onc",{"_index":702,"t":{"32":{"position":[[1378,4]]}}}],["oneapi",{"_index":721,"t":{"34":{"position":[[73,6],[185,6]]}}}],["oneapi/math",{"_index":653,"t":{"32":{"position":[[26,11]]}}}],["oneapi/mkl",{"_index":776,"t":{"34":{"position":[[2361,10]]}}}],["onsite|full|du",{"_index":258,"t":{"10":{"position":[[1373,17]]}}}],["on|off",{"_index":75,"t":{"4":{"position":[[1011,7]]},"6":{"position":[[877,7]]},"8":{"position":[[902,7]]},"10":{"position":[[1323,7],[1612,6],[2412,7],[2619,6],[2767,6],[2930,7]]},"16":{"position":[[175,6]]},"18":{"position":[[1630,7],[2048,6],[2210,7]]},"22":{"position":[[1517,7]]},"26":{"position":[[1392,6],[1992,7]]}}}],["on|off|nc",{"_index":73,"t":{"4":{"position":[[972,9]]},"6":{"position":[[838,9]]},"8":{"position":[[863,9]]},"18":{"position":[[865,9]]},"22":{"position":[[159,9]]}}}],["open",{"_index":604,"t":{"28":{"position":[[129,4],[189,4],[206,4]]},"32":{"position":[[239,4]]}}}],["openmpi",{"_index":855,"t":{"36":{"position":[[867,7]]}}}],["openmpi.so",{"_index":865,"t":{"36":{"position":[[1072,10]]}}}],["openmx",{"_index":160,"t":{"4":{"position":[[2229,6]]},"10":{"position":[[166,6]]},"18":{"position":[[51,6],[2426,6]]},"26":{"position":[[2326,6]]},"30":{"position":[[20,6],[170,6]]},"34":{"position":[[2413,6],[2821,6],[5107,8]]},"36":{"position":[[55,6],[2496,8]]},"38":{"position":[[85,8]]},"40":{"position":[[166,6],[325,6],[509,6],[544,6],[757,6]]}}}],["openmx${minor_ver}.tar.gz",{"_index":808,"t":{"34":{"position":[[3443,25],[3472,25]]},"36":{"position":[[1160,25],[1189,25]]}}}],["openmx${minor_ver}/sourc",{"_index":809,"t":{"34":{"position":[[3501,25]]},"36":{"position":[[1218,25]]}}}],["openmx3.9.tar.gz",{"_index":645,"t":{"30":{"position":[[375,16],[395,16]]}}}],["openmx3.9/sourc",{"_index":649,"t":{"30":{"position":[[433,16],[453,16]]}}}],["openmx3.9/work",{"_index":714,"t":{"32":{"position":[[1697,14]]},"38":{"position":[[57,14]]}}}],["openmx_gnu.sh",{"_index":840,"t":{"36":{"position":[[198,13]]}}}],["openmx_intel.sh",{"_index":787,"t":{"34":{"position":[[2960,15]]}}}],["openmx_ver=\"3.9.9",{"_index":794,"t":{"34":{"position":[[3040,18]]},"36":{"position":[[276,18]]}}}],["opt/intel/mkl",{"_index":695,"t":{"32":{"position":[[1041,14]]},"34":{"position":[[3658,14]]}}}],["opt/intel/oneapi/mkl/2023.1.0",{"_index":778,"t":{"34":{"position":[[2454,30]]}}}],["opt/intel/oneapi/setvars.sh",{"_index":777,"t":{"34":{"position":[[2384,28],[3385,28],[5025,28]]}}}],["opt\\/intel\\/oneapi\\/mkl\\/2023\\.1\\.0",{"_index":816,"t":{"34":{"position":[[4040,39]]}}}],["optim",{"_index":281,"t":{"10":{"position":[[2173,12]]},"18":{"position":[[1418,12]]}}}],["option",{"_index":507,"t":{"20":{"position":[[56,7]]},"22":{"position":[[178,6]]},"30":{"position":[[81,7]]},"32":{"position":[[1670,10]]}}}],["orbit",{"_index":333,"t":{"10":{"position":[[3084,7]]},"16":{"position":[[40,7],[543,7],[701,9]]},"20":{"position":[[316,9]]},"22":{"position":[[963,7],[1038,7],[1265,7]]},"24":{"position":[[151,5]]}}}],["order",{"_index":514,"t":{"22":{"position":[[3,5]]}}}],["orient",{"_index":529,"t":{"22":{"position":[[275,11]]}}}],["out",{"_index":134,"t":{"4":{"position":[[1802,3]]}}}],["output",{"_index":305,"t":{"10":{"position":[[2593,6],[2880,6]]},"18":{"position":[[2022,6]]},"20":{"position":[[122,6]]},"28":{"position":[[103,6],[506,6]]}}}],["output.txt",{"_index":902,"t":{"40":{"position":[[344,10]]}}}],["overlap",{"_index":322,"t":{"10":{"position":[[2903,7]]}}}],["ozaki.issp.u",{"_index":640,"t":{"30":{"position":[[254,12]]}}}],["p",{"_index":827,"t":{"34":{"position":[[4814,1]]},"36":{"position":[[2251,1]]}}}],["palett",{"_index":620,"t":{"28":{"position":[[431,7]]}}}],["parallel12",{"_index":892,"t":{"40":{"position":[[89,10]]}}}],["paramet",{"_index":8,"t":{"2":{"position":[[78,10]]},"4":{"position":[[111,10]]},"40":{"position":[[586,10]]}}}],["part",{"_index":254,"t":{"10":{"position":[[1297,4]]}}}],["parti",{"_index":360,"t":{"12":{"position":[[96,5]]}}}],["patch${openmx_ver}.tar.gz",{"_index":811,"t":{"34":{"position":[[3553,25],[3582,25]]},"36":{"position":[[1270,25],[1299,25]]}}}],["patch3.9.9.tar.gz",{"_index":648,"t":{"30":{"position":[[415,17],[480,17],[501,17]]}}}],["patch_url",{"_index":810,"t":{"34":{"position":[[3532,12]]},"36":{"position":[[1249,12]]}}}],["patch_url=\"https://www.openmx",{"_index":796,"t":{"34":{"position":[[3075,29]]},"36":{"position":[[311,29]]}}}],["path",{"_index":715,"t":{"32":{"position":[[1712,4]]},"36":{"position":[[1382,5]]},"40":{"position":[[691,4],[726,5]]}}}],["path=\"/home/svu/{username}/openmx3.9/work:$path",{"_index":717,"t":{"32":{"position":[[1741,48]]}}}],["pb",{"_index":889,"t":{"40":{"position":[[17,3],[81,4],[100,4],[147,4],[158,4]]}}}],["pbe",{"_index":68,"t":{"4":{"position":[[919,3]]},"6":{"position":[[785,3]]},"8":{"position":[[810,3]]},"10":{"position":[[1285,3]]},"18":{"position":[[834,3]]},"26":{"position":[[1339,3]]}}}],["pbs_nodefil",{"_index":899,"t":{"40":{"position":[[264,15],[309,15]]}}}],["pbs_o_workdir",{"_index":898,"t":{"40":{"position":[[238,15]]}}}],["pdo",{"_index":481,"t":{"18":{"position":[[2186,4]]},"20":{"position":[[270,4]]}}}],["perform",{"_index":515,"t":{"22":{"position":[[12,7]]},"26":{"position":[[70,7]]},"28":{"position":[[6,10]]},"34":{"position":[[2813,7]]}}}],["permiss",{"_index":366,"t":{"12":{"position":[[215,10],[792,11]]}}}],["phi",{"_index":552,"t":{"22":{"position":[[763,4],[1007,4]]}}}],["plane",{"_index":163,"t":{"4":{"position":[[2267,5],[2452,5]]}}}],["pleas",{"_index":623,"t":{"30":{"position":[[0,6]]}}}],["plot",{"_index":137,"t":{"4":{"position":[[1855,4]]},"18":{"position":[[2564,4],[2608,8]]},"26":{"position":[[2566,4]]}}}],["plt",{"_index":142,"t":{"4":{"position":[[1919,3]]}}}],["plt.plot(alat",{"_index":197,"t":{"8":{"position":[[1732,14]]}}}],["plt.plot(ecut",{"_index":153,"t":{"4":{"position":[[2090,14]]}}}],["plt.plot(k",{"_index":178,"t":{"6":{"position":[[1723,11]]}}}],["plt.rcparams[\"figure.dpi\"]=150",{"_index":145,"t":{"4":{"position":[[1942,30]]}}}],["plt.rcparams[\"figure.facecolor\"]=\"whit",{"_index":146,"t":{"4":{"position":[[1973,40]]}}}],["plt.show",{"_index":158,"t":{"4":{"position":[[2192,10]]},"6":{"position":[[1811,10]]},"8":{"position":[[1835,10]]}}}],["plt.xlabel(\"$a_{lat",{"_index":198,"t":{"8":{"position":[[1773,21]]}}}],["plt.xlabel(\"$e_{cutoff",{"_index":156,"t":{"4":{"position":[[2131,24]]}}}],["plt.xlabel(\"k_grid",{"_index":179,"t":{"6":{"position":[[1761,20]]}}}],["plt.ylabel(\"$e_{tot",{"_index":157,"t":{"4":{"position":[[2163,21]]},"6":{"position":[[1782,21]]},"8":{"position":[[1806,21]]}}}],["plu",{"_index":346,"t":{"10":{"position":[[3447,4]]}}}],["polar",{"_index":334,"t":{"10":{"position":[[3092,12]]},"16":{"position":[[615,9]]},"22":{"position":[[1273,12]]}}}],["pranabdas/openmx",{"_index":908,"t":{"40":{"position":[[470,17]]}}}],["prec",{"_index":699,"t":{"32":{"position":[[1087,4],[1185,4]]},"34":{"position":[[2516,4],[2614,4],[3706,4],[3806,4],[4182,4],[4356,4]]}}}],["print",{"_index":133,"t":{"4":{"position":[[1796,5]]}}}],["privaci",{"_index":405,"t":{"12":{"position":[[882,8]]}}}],["program",{"_index":499,"t":{"18":{"position":[[2617,7]]},"20":{"position":[[241,8]]},"26":{"position":[[2610,7]]},"32":{"position":[[1477,8]]}}}],["programmat",{"_index":23,"t":{"4":{"position":[[32,16]]}}}],["project",{"_index":513,"t":{"20":{"position":[[279,9]]}}}],["provid",{"_index":330,"t":{"10":{"position":[[3046,7]]},"12":{"position":[[540,7]]},"22":{"position":[[310,9]]}}}],["pseudopotenti",{"_index":565,"t":{"22":{"position":[[1394,16]]}}}],["public",{"_index":404,"t":{"12":{"position":[[871,10]]}}}],["pulay",{"_index":101,"t":{"4":{"position":[[1346,5]]},"6":{"position":[[1223,5]]},"8":{"position":[[1230,5]]},"10":{"position":[[1867,5]]},"26":{"position":[[1716,5]]}}}],["pulay|kerker|rmm",{"_index":471,"t":{"18":{"position":[[1128,16]]}}}],["purg",{"_index":710,"t":{"32":{"position":[[1609,5]]}}}],["purpos",{"_index":381,"t":{"12":{"position":[[437,8]]}}}],["pw",{"_index":71,"t":{"4":{"position":[[942,2]]},"6":{"position":[[808,2]]},"8":{"position":[[833,2]]},"26":{"position":[[1362,2]]}}}],["pw|gga",{"_index":464,"t":{"18":{"position":[[827,6]]}}}],["q",{"_index":891,"t":{"40":{"position":[[87,1]]}}}],["qopenmp",{"_index":673,"t":{"32":{"position":[[395,7],[467,7],[1097,7],[1195,7]]},"34":{"position":[[2526,7],[2624,7],[3716,7],[3816,7],[4192,7],[4366,9]]}}}],["r",{"_index":829,"t":{"34":{"position":[[4848,1]]},"36":{"position":[[2275,1]]}}}],["read",{"_index":909,"t":{"40":{"position":[[492,4]]}}}],["reason",{"_index":392,"t":{"12":{"position":[[627,10]]}}}],["recipr",{"_index":297,"t":{"10":{"position":[[2480,10]]},"18":{"position":[[1785,10]]}}}],["recommend",{"_index":731,"t":{"34":{"position":[[333,10]]},"36":{"position":[[683,10]]}}}],["recursion|cluster|band",{"_index":88,"t":{"4":{"position":[[1184,22]]},"6":{"position":[[1043,22]]},"8":{"position":[[1068,22]]},"10":{"position":[[1768,22]]},"26":{"position":[[1548,22]]}}}],["redistribut",{"_index":373,"t":{"12":{"position":[[324,12]]}}}],["refer",{"_index":624,"t":{"30":{"position":[[7,5]]},"40":{"position":[[669,9],[817,10]]}}}],["region",{"_index":170,"t":{"4":{"position":[[2398,6]]}}}],["relativist",{"_index":517,"t":{"22":{"position":[[26,12],[61,12],[1438,12]]}}}],["relev",{"_index":419,"t":{"16":{"position":[[97,8]]}}}],["remix",{"_index":377,"t":{"12":{"position":[[383,6]]}}}],["repositori",{"_index":907,"t":{"40":{"position":[[458,11]]}}}],["reproduc",{"_index":368,"t":{"12":{"position":[[264,9]]}}}],["requir",{"_index":329,"t":{"10":{"position":[[3034,8]]}}}],["respect",{"_index":6,"t":{"2":{"position":[[62,7]]},"4":{"position":[[2410,7]]},"12":{"position":[[235,10]]},"32":{"position":[[75,10]]}}}],["result",{"_index":138,"t":{"4":{"position":[[1864,7]]},"32":{"position":[[1551,8]]}}}],["rf",{"_index":831,"t":{"34":{"position":[[4903,2]]},"36":{"position":[[2330,2]]}}}],["right",{"_index":403,"t":{"12":{"position":[[856,6],[900,6]]}}}],["rm",{"_index":646,"t":{"30":{"position":[[392,2],[498,2]]},"34":{"position":[[784,2],[1184,2],[1564,2],[1938,2],[2300,2],[3469,2],[3579,2],[4899,2]]},"36":{"position":[[1186,2],[1296,2],[2326,2]]}}}],["rmm",{"_index":97,"t":{"4":{"position":[[1315,3]]},"6":{"position":[[1192,3]]},"8":{"position":[[1199,3]]},"10":{"position":[[1837,3],[3411,3]]},"18":{"position":[[1097,3]]},"26":{"position":[[1685,3]]}}}],["run",{"_index":27,"t":{"4":{"position":[[72,3]]},"18":{"position":[[8,3],[2353,3]]},"20":{"position":[[221,7]]},"26":{"position":[[2253,3],[2383,8]]},"34":{"position":[[4921,3]]},"36":{"position":[[2348,3]]},"38":{"position":[[15,3]]}}}],["runtest",{"_index":836,"t":{"34":{"position":[[5117,7]]},"36":{"position":[[2506,7]]},"38":{"position":[[95,7]]}}}],["ry",{"_index":82,"t":{"4":{"position":[[1122,4],[2156,6],[2185,6]]},"6":{"position":[[981,4],[1804,6]]},"8":{"position":[[1006,4],[1828,6]]},"10":{"position":[[1706,4]]},"18":{"position":[[962,4]]},"26":{"position":[[1486,4]]}}}],["s",{"_index":863,"t":{"36":{"position":[[1031,1]]}}}],["s*mklroot/d",{"_index":883,"t":{"36":{"position":[[1753,16]]}}}],["s/^\\s*cc\\s*=.*/cc",{"_index":818,"t":{"34":{"position":[[4135,18]]},"36":{"position":[[1635,18]]}}}],["s/^\\s*fc\\s*=.*/fc",{"_index":821,"t":{"34":{"position":[[4307,18]]},"36":{"position":[[1825,18]]}}}],["s/^\\s*lib\\s*=.*/lib",{"_index":822,"t":{"34":{"position":[[4431,20]]},"36":{"position":[[1961,20]]}}}],["s/^\\s*mklroot\\s*=.*/mklroot",{"_index":815,"t":{"34":{"position":[[4009,28]]}}}],["s1",{"_index":851,"t":{"36":{"position":[[816,2]]}}}],["s2p2d1",{"_index":51,"t":{"4":{"position":[[390,6]]},"6":{"position":[[256,6]]},"8":{"position":[[335,6]]},"10":{"position":[[510,6]]},"18":{"position":[[398,6]]},"26":{"position":[[427,6]]}}}],["s2p2d2f1",{"_index":224,"t":{"10":{"position":[[485,8]]}}}],["sampl",{"_index":888,"t":{"40":{"position":[[10,6]]}}}],["save",{"_index":436,"t":{"16":{"position":[[569,5]]}}}],["scale",{"_index":613,"t":{"28":{"position":[[282,7]]}}}],["scale=7;${alat}/2",{"_index":185,"t":{"8":{"position":[[88,19]]}}}],["scale=7;${alat}/4",{"_index":188,"t":{"8":{"position":[[127,19]]}}}],["scf",{"_index":247,"t":{"10":{"position":[[1221,3],[3364,3]]},"18":{"position":[[768,3]]},"26":{"position":[[82,3],[1299,3]]}}}],["scf.constraint.nc.spin",{"_index":559,"t":{"22":{"position":[[1125,22]]}}}],["scf.criterion",{"_index":116,"t":{"4":{"position":[[1553,13]]},"6":{"position":[[1430,13]]},"8":{"position":[[1437,13]]},"10":{"position":[[2108,13]]},"18":{"position":[[1350,13]]},"26":{"position":[[1923,13]]}}}],["scf.dc.type",{"_index":262,"t":{"10":{"position":[[1465,11]]}}}],["scf.dftu.typ",{"_index":260,"t":{"10":{"position":[[1404,13]]}}}],["scf.eigenvaluesolv",{"_index":86,"t":{"4":{"position":[[1156,20]]},"6":{"position":[[1015,20]]},"8":{"position":[[1040,20]]},"10":{"position":[[1740,20]]},"18":{"position":[[996,20]]},"26":{"position":[[1520,20]]}}}],["scf.electronictemperatur",{"_index":77,"t":{"4":{"position":[[1031,25]]},"6":{"position":[[897,25]]},"8":{"position":[[922,25]]},"10":{"position":[[1619,25]]},"18":{"position":[[875,25]]},"26":{"position":[[1399,25]]}}}],["scf.energycutoff",{"_index":80,"t":{"4":{"position":[[1081,16]]},"6":{"position":[[947,16]]},"8":{"position":[[972,16]]},"10":{"position":[[1669,16]]},"18":{"position":[[925,16]]},"26":{"position":[[1449,16]]}}}],["scf.hubbard.occup",{"_index":256,"t":{"10":{"position":[[1343,22]]}}}],["scf.hubbard.u",{"_index":255,"t":{"10":{"position":[[1304,13]]}}}],["scf.init.mixing.weight",{"_index":102,"t":{"4":{"position":[[1352,22]]},"6":{"position":[[1229,22]]},"8":{"position":[[1236,22]]},"10":{"position":[[1873,22]]},"18":{"position":[[1151,22]]},"26":{"position":[[1722,22]]}}}],["scf.kerker.factor",{"_index":275,"t":{"10":{"position":[[2001,17]]}}}],["scf.kgrid",{"_index":93,"t":{"4":{"position":[[1269,9]]},"6":{"position":[[1128,9]]},"8":{"position":[[1153,9]]},"10":{"position":[[1791,9]]},"18":{"position":[[1044,9]]},"26":{"position":[[1633,9]]}}}],["scf.lapack.dst",{"_index":89,"t":{"4":{"position":[[1207,15]]},"6":{"position":[[1066,15]]},"8":{"position":[[1091,15]]},"26":{"position":[[1571,15]]}}}],["scf.max.mixing.weight",{"_index":108,"t":{"4":{"position":[[1440,21]]},"6":{"position":[[1317,21]]},"8":{"position":[[1324,21]]},"10":{"position":[[1959,21]]},"18":{"position":[[1238,21]]},"26":{"position":[[1810,21]]}}}],["scf.maxit",{"_index":83,"t":{"4":{"position":[[1127,11]]},"6":{"position":[[986,11]]},"8":{"position":[[1011,11]]},"10":{"position":[[1711,11]]},"18":{"position":[[967,11]]},"26":{"position":[[1491,11]]}}}],["scf.min.mixing.weight",{"_index":105,"t":{"4":{"position":[[1396,21]]},"6":{"position":[[1273,21]]},"8":{"position":[[1280,21]]},"10":{"position":[[1916,21]]},"18":{"position":[[1194,21]]},"26":{"position":[[1766,21]]}}}],["scf.mixing.histori",{"_index":111,"t":{"4":{"position":[[1483,18]]},"6":{"position":[[1360,18]]},"8":{"position":[[1367,18]]},"10":{"position":[[2039,18]]},"18":{"position":[[1281,18]]},"26":{"position":[[1853,18]]}}}],["scf.mixing.startpulay",{"_index":114,"t":{"4":{"position":[[1517,21]]},"6":{"position":[[1394,21]]},"8":{"position":[[1401,21]]},"10":{"position":[[2072,21]]},"18":{"position":[[1314,21]]},"26":{"position":[[1887,21]]}}}],["scf.mixing.typ",{"_index":96,"t":{"4":{"position":[[1299,15]]},"6":{"position":[[1176,15]]},"8":{"position":[[1183,15]]},"10":{"position":[[1821,15],[3395,15]]},"18":{"position":[[1081,15]]},"26":{"position":[[1669,15]]}}}],["scf.nc.zeeman.orbit",{"_index":560,"t":{"22":{"position":[[1152,22]]}}}],["scf.slater.ratio",{"_index":266,"t":{"10":{"position":[[1518,16]]}}}],["scf.spinorbit.coupl",{"_index":74,"t":{"4":{"position":[[982,22]]},"6":{"position":[[848,22]]},"8":{"position":[[873,22]]},"22":{"position":[[1489,22]]}}}],["scf.spinpolar",{"_index":72,"t":{"4":{"position":[[945,20]]},"6":{"position":[[811,20]]},"8":{"position":[[836,20]]},"10":{"position":[[1586,20]]},"18":{"position":[[838,20]]},"22":{"position":[[133,20]]},"26":{"position":[[1365,20]]}}}],["scf.xctype",{"_index":66,"t":{"4":{"position":[[904,10]]},"6":{"position":[[770,10]]},"8":{"position":[[795,10]]},"10":{"position":[[1248,10]]},"18":{"position":[[793,10]]},"26":{"position":[[1324,10]]}}}],["scf.yukawa",{"_index":269,"t":{"10":{"position":[[1557,10]]}}}],["scheme",{"_index":349,"t":{"10":{"position":[[3480,8]]},"22":{"position":[[1091,7]]}}}],["script",{"_index":21,"t":{"4":{"position":[[14,6],[1784,6]]},"18":{"position":[[2404,7]]},"26":{"position":[[2304,7]]},"34":{"position":[[18,6],[160,6],[2803,6],[2886,6]]},"36":{"position":[[37,6],[124,6]]},"40":{"position":[[25,6]]}}}],["scripts/intel_oneapi_components_2023.1.sh",{"_index":722,"t":{"34":{"position":[[91,41]]}}}],["scripts/job.pb",{"_index":890,"t":{"40":{"position":[[53,15]]}}}],["scripts/openmx_gnu.sh",{"_index":839,"t":{"36":{"position":[[83,21]]}}}],["scripts/openmx_intel.sh",{"_index":783,"t":{"34":{"position":[[2843,23]]}}}],["search",{"_index":867,"t":{"36":{"position":[[1397,6]]}}}],["section",{"_index":447,"t":{"16":{"position":[[782,7]]}}}],["sed",{"_index":814,"t":{"34":{"position":[[4002,3],[4128,3],[4300,3],[4424,3]]},"36":{"position":[[1628,3],[1746,3],[1818,3],[1954,3]]}}}],["seek",{"_index":916,"t":{"40":{"position":[[686,4]]}}}],["select",{"_index":610,"t":{"28":{"position":[[244,6]]}}}],["select=2:ncpus=12:mpiprocs=12:mem=45gb",{"_index":893,"t":{"40":{"position":[[108,38]]}}}],["seq",{"_index":33,"t":{"4":{"position":[[182,4]]},"6":{"position":[[60,4]]},"8":{"position":[[58,4]]}}}],["sequenc",{"_index":441,"t":{"16":{"position":[[685,8]]}}}],["sequenti",{"_index":538,"t":{"22":{"position":[[526,10]]}}}],["serial",{"_index":539,"t":{"22":{"position":[[537,6]]}}}],["server",{"_index":690,"t":{"32":{"position":[[737,6]]}}}],["set",{"_index":162,"t":{"4":{"position":[[2257,3],[2469,4]]},"28":{"position":[[334,8],[347,3]]},"32":{"position":[[101,3],[1391,4]]},"34":{"position":[[3033,3]]},"36":{"position":[[269,3]]}}}],["sfll",{"_index":263,"t":{"10":{"position":[[1477,4]]}}}],["sfll|samf|cfll|camf",{"_index":264,"t":{"10":{"position":[[1484,20]]}}}],["sh",{"_index":745,"t":{"34":{"position":[[583,2],[704,2],[987,2],[1106,2],[1379,2],[1492,2],[1753,2],[1866,2],[2123,2],[2232,2],[2929,5]]},"36":{"position":[[167,5]]}}}],["share",{"_index":371,"t":{"12":{"position":[[307,5]]}}}],["shell",{"_index":20,"t":{"4":{"position":[[8,5]]},"34":{"position":[[2923,5]]},"36":{"position":[[161,5]]}}}],["si",{"_index":49,"t":{"4":{"position":[[381,2],[540,2],[598,2]]},"6":{"position":[[247,2],[406,2],[464,2]]},"8":{"position":[[326,2],[485,2],[543,2]]},"26":{"position":[[418,2],[585,2],[643,2],[701,2],[759,2],[817,2],[875,2],[933,2],[991,2]]}}}],["si7.0",{"_index":50,"t":{"4":{"position":[[384,5]]},"6":{"position":[[250,5]]},"8":{"position":[[329,5]]},"26":{"position":[[421,5]]}}}],["si_${alat",{"_index":190,"t":{"8":{"position":[[268,10]]}}}],["si_${grid",{"_index":174,"t":{"6":{"position":[[189,10]]}}}],["si_ecut_${cutoff",{"_index":45,"t":{"4":{"position":[[316,17]]}}}],["si_pbe19",{"_index":52,"t":{"4":{"position":[[397,8]]},"6":{"position":[[263,8]]},"8":{"position":[[342,8]]},"26":{"position":[[434,8]]}}}],["silent",{"_index":747,"t":{"34":{"position":[[642,6],[763,6],[1044,6],[1163,6],[1430,6],[1543,6],[1804,6],[1917,6],[2170,6],[2279,6]]}}}],["silicon",{"_index":584,"t":{"26":{"position":[[44,8],[211,7]]}}}],["silicon.band",{"_index":600,"t":{"26":{"position":[[2508,12],[2537,12]]}}}],["silicon.gnuband",{"_index":601,"t":{"26":{"position":[[2642,15]]}}}],["silicon.in",{"_index":595,"t":{"26":{"position":[[2333,10]]}}}],["silicon.out",{"_index":596,"t":{"26":{"position":[[2346,11],[2441,11]]}}}],["simple|rmm",{"_index":99,"t":{"4":{"position":[[1327,10]]},"6":{"position":[[1204,10]]},"8":{"position":[[1211,10]]},"10":{"position":[[1848,10]]},"18":{"position":[[1109,10]]},"26":{"position":[[1697,10]]}}}],["site",{"_index":530,"t":{"22":{"position":[[295,4]]}}}],["slab",{"_index":580,"t":{"24":{"position":[[178,4]]}}}],["soc",{"_index":570,"t":{"22":{"position":[[1479,3]]}}}],["sourc",{"_index":636,"t":{"30":{"position":[[227,6]]},"32":{"position":[[1527,6]]},"34":{"position":[[2377,6],[3378,6],[5018,6]]},"40":{"position":[[178,6],[397,6]]}}}],["speci",{"_index":221,"t":{"10":{"position":[[418,7]]},"18":{"position":[[336,7]]},"22":{"position":[[553,7]]},"26":{"position":[[363,7]]}}}],["species.numb",{"_index":46,"t":{"4":{"position":[[334,14]]},"6":{"position":[[200,14]]},"8":{"position":[[279,14]]},"10":{"position":[[428,14]]},"18":{"position":[[344,14]]},"26":{"position":[[371,14]]}}}],["specif",{"_index":866,"t":{"36":{"position":[[1373,8]]}}}],["specifi",{"_index":523,"t":{"22":{"position":[[191,10],[1099,9]]},"32":{"position":[[261,7]]}}}],["spectral",{"_index":442,"t":{"16":{"position":[[722,8]]}}}],["spin",{"_index":325,"t":{"10":{"position":[[2970,4]]},"16":{"position":[[610,4]]},"22":{"position":[[270,4],[639,4],[674,4],[727,4],[794,4],[885,4]]},"24":{"position":[[146,4]]}}}],["spinor",{"_index":528,"t":{"22":{"position":[[250,7]]}}}],["square.org",{"_index":413,"t":{"14":{"position":[[18,10]]}}}],["square.org/bugfixed/21oct17/patch${openmx_ver}.tar.gz",{"_index":797,"t":{"34":{"position":[[3105,54]]},"36":{"position":[[341,54]]}}}],["square.org/bugfixed/21oct17/patch3.9.9.tar.gz",{"_index":642,"t":{"30":{"position":[[319,45]]}}}],["square.org/openmx${minor_ver}.tar.gz",{"_index":799,"t":{"34":{"position":[[3193,37]]},"36":{"position":[[429,37]]}}}],["square.org/openmx_man3.9/node168.html",{"_index":452,"t":{"16":{"position":[[895,37]]}}}],["src/convergence/alat.sh",{"_index":180,"t":{"8":{"position":[[0,23]]}}}],["src/convergence/ecut.sh",{"_index":30,"t":{"4":{"position":[[122,23]]}}}],["src/convergence/kgrid.sh",{"_index":171,"t":{"6":{"position":[[0,24]]}}}],["src/diamond/diamond.in",{"_index":453,"t":{"18":{"position":[[96,22]]}}}],["src/nio/nio.in",{"_index":211,"t":{"10":{"position":[[188,14]]}}}],["src/sic/sic_primitive_bd.in",{"_index":421,"t":{"16":{"position":[[116,27]]}}}],["src/silicon/silicon.in",{"_index":586,"t":{"26":{"position":[[123,22]]}}}],["standalon",{"_index":782,"t":{"34":{"position":[[2792,10]]}}}],["start",{"_index":206,"t":{"10":{"position":[[96,5]]}}}],["state",{"_index":200,"t":{"10":{"position":[[33,6],[3272,6]]},"20":{"position":[[300,6]]}}}],["step",{"_index":492,"t":{"18":{"position":[[2463,4]]},"26":{"position":[[59,4],[2465,4]]}}}],["structur",{"_index":449,"t":{"16":{"position":[[821,9]]},"24":{"position":[[48,9]]},"28":{"position":[[139,9],[194,9]]}}}],["submit",{"_index":486,"t":{"18":{"position":[[2389,6]]},"26":{"position":[[2289,6]]}}}],["such",{"_index":369,"t":{"12":{"position":[[274,4],[863,4]]}}}],["sudo",{"_index":728,"t":{"34":{"position":[[284,4],[300,4],[699,4],[1101,4],[1487,4],[1861,4],[2227,4],[4698,4]]},"36":{"position":[[614,4],[633,4],[653,4],[1022,4],[2136,4]]}}}],["suggest",{"_index":395,"t":{"12":{"position":[[670,8]]}}}],["suitabl",{"_index":345,"t":{"10":{"position":[[3430,8]]},"20":{"position":[[108,9]]},"28":{"position":[[351,8]]}}}],["surfac",{"_index":573,"t":{"24":{"position":[[29,7]]}}}],["switch",{"_index":331,"t":{"10":{"position":[[3058,6]]},"22":{"position":[[1065,6],[1239,6]]}}}],["system",{"_index":249,"t":{"10":{"position":[[1239,6]]},"18":{"position":[[786,6]]},"26":{"position":[[1317,6]]},"30":{"position":[[109,6]]},"32":{"position":[[309,6]]}}}],["system.currrentdirectori",{"_index":41,"t":{"4":{"position":[[233,24]]},"6":{"position":[[106,24]]},"8":{"position":[[185,24]]},"10":{"position":[[217,24]]},"18":{"position":[[131,24]]},"26":{"position":[[158,24]]}}}],["system.nam",{"_index":44,"t":{"4":{"position":[[304,11]]},"6":{"position":[[177,11]]},"8":{"position":[[256,11]]},"10":{"position":[[258,11]]},"18":{"position":[[172,11]]},"26":{"position":[[199,11]]}}}],["system}.nc.xsf",{"_index":603,"t":{"28":{"position":[[80,15]]}}}],["system}.out",{"_index":445,"t":{"16":{"position":[[755,13]]}}}],["system}.unfold_orb",{"_index":437,"t":{"16":{"position":[[578,20]]}}}],["system}.unfold_orb{up",{"_index":439,"t":{"16":{"position":[[652,23]]}}}],["tabl",{"_index":915,"t":{"40":{"position":[[679,6]]}}}],["tail",{"_index":599,"t":{"26":{"position":[[2455,4]]}}}],["tar",{"_index":643,"t":{"30":{"position":[[365,3],[470,3]]},"34":{"position":[[3435,3],[3545,3]]},"36":{"position":[[1152,3],[1262,3]]}}}],["term",{"_index":385,"t":{"12":{"position":[[485,6]]}}}],["test",{"_index":788,"t":{"34":{"position":[[2978,6],[4925,5]]},"36":{"position":[[214,6],[2352,5]]},"38":{"position":[[19,5]]},"40":{"position":[[173,4]]}}}],["tetrahedron",{"_index":509,"t":{"20":{"position":[[86,11]]}}}],["therefor",{"_index":168,"t":{"4":{"position":[[2323,9]]}}}],["theta",{"_index":548,"t":{"22":{"position":[[694,6],[930,6]]}}}],["third",{"_index":359,"t":{"12":{"position":[[90,5]]}}}],["through",{"_index":910,"t":{"40":{"position":[[497,7]]}}}],["time",{"_index":886,"t":{"38":{"position":[[123,5]]}}}],["tip",{"_index":341,"t":{"10":{"position":[[3332,3]]},"40":{"position":[[488,3]]}}}],["tokyo.ac.jp/openmx3.9.tar.gz",{"_index":641,"t":{"30":{"position":[[267,28]]}}}],["tool",{"_index":917,"t":{"40":{"position":[[696,4]]}}}],["topolog",{"_index":574,"t":{"24":{"position":[[61,11]]}}}],["total",{"_index":4,"t":{"2":{"position":[[44,5]]},"4":{"position":[[1806,5],[2337,5]]}}}],["toward",{"_index":450,"t":{"16":{"position":[[831,7]]}}}],["transform",{"_index":378,"t":{"12":{"position":[[390,10]]}}}],["tri",{"_index":343,"t":{"10":{"position":[[3391,3]]},"36":{"position":[[1388,4]]}}}],["turn",{"_index":569,"t":{"22":{"position":[[1467,4]]}}}],["tutori",{"_index":905,"t":{"40":{"position":[[423,8]]}}}],["two",{"_index":526,"t":{"22":{"position":[[236,3]]}}}],["u",{"_index":347,"t":{"10":{"position":[[3452,1]]},"26":{"position":[[2183,1],[2230,1]]}}}],["ubuntu",{"_index":789,"t":{"34":{"position":[[2988,6]]},"36":{"position":[[224,6]]}}}],["under",{"_index":209,"t":{"10":{"position":[[160,5]]},"12":{"position":[[22,5],[465,5]]},"40":{"position":[[751,5]]}}}],["unfold",{"_index":448,"t":{"16":{"position":[[790,9]]}}}],["unfolding.desired_totalnkpt",{"_index":426,"t":{"16":{"position":[[280,27]]}}}],["unfolding.electronic.band",{"_index":422,"t":{"16":{"position":[[144,25]]}}}],["unfolding.kpoint",{"_index":429,"t":{"16":{"position":[[331,17],[521,17]]}}}],["unfolding.lowerbound",{"_index":423,"t":{"16":{"position":[[194,20]]}}}],["unfolding.nkpoint",{"_index":428,"t":{"16":{"position":[[311,17]]}}}],["unfolding.upperbound",{"_index":424,"t":{"16":{"position":[[238,20]]}}}],["unit=ang",{"_index":59,"t":{"4":{"position":[[528,9],[740,9]]},"6":{"position":[[394,9],[606,9]]},"8":{"position":[[473,9],[667,9]]},"22":{"position":[[351,8]]},"26":{"position":[[573,9],[1133,9]]}}}],["unpack=tru",{"_index":152,"t":{"4":{"position":[[2077,12]]},"6":{"position":[[1710,12]]},"8":{"position":[[1719,12]]}}}],["unpolar",{"_index":327,"t":{"10":{"position":[[2992,11]]}}}],["up",{"_index":544,"t":{"22":{"position":[[636,2]]}}}],["updat",{"_index":730,"t":{"34":{"position":[[293,6]]},"36":{"position":[[623,6]]}}}],["upgrad",{"_index":841,"t":{"36":{"position":[[642,7]]}}}],["upon",{"_index":380,"t":{"12":{"position":[[411,4]]},"34":{"position":[[3008,4]]},"36":{"position":[[244,4]]}}}],["upper",{"_index":169,"t":{"4":{"position":[[2385,5]]}}}],["us",{"_index":136,"t":{"4":{"position":[[1842,5]]},"12":{"position":[[713,4],[832,4],[925,3]]},"18":{"position":[[2373,5],[2587,5]]},"20":{"position":[[79,3]]},"22":{"position":[[842,4],[1376,3]]},"26":{"position":[[2273,5],[2589,5]]},"32":{"position":[[336,5],[750,5],[1010,3],[1591,5]]},"34":{"position":[[8,3],[2935,3]]},"36":{"position":[[23,3],[62,5],[173,3]]},"40":{"position":[[410,4]]}}}],["user",{"_index":363,"t":{"12":{"position":[[189,5]]}}}],["usr/lib/x86_64",{"_index":858,"t":{"36":{"position":[[910,15],[971,15],[1033,15],[1083,15]]}}}],["utot\\",{"_index":131,"t":{"4":{"position":[[1742,10]]},"6":{"position":[[1613,10]]},"8":{"position":[[1620,10]]}}}],["uuu",{"_index":205,"t":{"10":{"position":[[83,4]]}}}],["vacuum",{"_index":581,"t":{"24":{"position":[[200,6]]}}}],["vari",{"_index":28,"t":{"4":{"position":[[95,7]]}}}],["variabl",{"_index":658,"t":{"32":{"position":[[117,10],[188,10],[848,9]]}}}],["variou",{"_index":7,"t":{"2":{"position":[[70,7]]},"34":{"position":[[171,7]]},"40":{"position":[[527,7]]}}}],["vector",{"_index":298,"t":{"10":{"position":[[2499,6]]},"18":{"position":[[1804,6]]},"28":{"position":[[304,8]]}}}],["verifi",{"_index":884,"t":{"38":{"position":[[28,6]]}}}],["version",{"_index":630,"t":{"30":{"position":[[177,7]]},"34":{"position":[[56,7]]}}}],["via",{"_index":487,"t":{"18":{"position":[[2396,3]]},"26":{"position":[[2296,3]]}}}],["view",{"_index":408,"t":{"12":{"position":[[946,4]]}}}],["viewer",{"_index":912,"t":{"40":{"position":[[551,6]]}}}],["visit",{"_index":410,"t":{"12":{"position":[[978,5]]}}}],["voronoi.charg",{"_index":293,"t":{"10":{"position":[[2372,14]]}}}],["vs",{"_index":150,"t":{"4":{"position":[[2063,2]]},"6":{"position":[[1696,2]]},"8":{"position":[[1705,2]]}}}],["w",{"_index":477,"t":{"18":{"position":[[1910,1],[1939,1]]}}}],["want",{"_index":414,"t":{"16":{"position":[[7,4]]}}}],["warn",{"_index":687,"t":{"32":{"position":[[676,7]]}}}],["warranti",{"_index":399,"t":{"12":{"position":[[730,10]]}}}],["wave",{"_index":164,"t":{"4":{"position":[[2273,4],[2458,4]]},"22":{"position":[[202,4]]}}}],["way",{"_index":394,"t":{"12":{"position":[[661,3]]}}}],["wc",{"_index":900,"t":{"40":{"position":[[282,2]]}}}],["websit",{"_index":625,"t":{"30":{"position":[[27,7]]}}}],["weight",{"_index":443,"t":{"16":{"position":[[731,7]]}}}],["wget",{"_index":638,"t":{"30":{"position":[[240,4],[296,4]]},"34":{"position":[[371,4],[836,4],[1234,4],[1608,4],[1982,4],[3414,4],[3527,4]]},"36":{"position":[[895,4],[1131,4],[1244,4]]}}}],["without",{"_index":202,"t":{"10":{"position":[[57,7],[3288,7]]}}}],["work",{"_index":207,"t":{"10":{"position":[[145,4]]},"12":{"position":[[5,4],[120,4]]},"32":{"position":[[1661,8]]},"34":{"position":[[3621,8],[4765,8]]},"36":{"position":[[1338,8],[2202,8]]},"40":{"position":[[736,4]]}}}],["workspaces/openmx3.9/dft_data19",{"_index":43,"t":{"4":{"position":[[271,32]]},"6":{"position":[[144,32]]},"8":{"position":[[223,32]]}}}],["workspaces/openmx3.9/work/openmx",{"_index":127,"t":{"4":{"position":[[1655,33]]},"6":{"position":[[1530,33]]},"8":{"position":[[1537,33]]}}}],["x",{"_index":468,"t":{"18":{"position":[[1071,1],[1076,1],[1879,1],[1908,1],[2003,1]]},"22":{"position":[[568,1]]},"26":{"position":[[2134,1],[2181,1]]}}}],["xcrysden",{"_index":605,"t":{"28":{"position":[[157,9],[167,8],[516,9]]}}}],["xe_2015",{"_index":660,"t":{"32":{"position":[[140,7],[756,7],[980,9]]}}}],["xe_2018",{"_index":693,"t":{"32":{"position":[[960,7],[1002,7]]},"40":{"position":[[227,7]]}}}],["xf",{"_index":807,"t":{"34":{"position":[[3440,2],[3550,2]]},"36":{"position":[[1157,2],[1267,2]]}}}],["xhost",{"_index":697,"t":{"32":{"position":[[1073,5],[1171,5]]},"34":{"position":[[2502,5],[2600,5],[3692,5],[3792,5],[4168,5],[4342,5]]}}}],["xsf",{"_index":607,"t":{"28":{"position":[[211,4]]}}}],["y",{"_index":542,"t":{"22":{"position":[[583,1]]},"34":{"position":[[318,1]]},"36":{"position":[[651,1],[695,1]]}}}],["y%m%d%h%m%",{"_index":803,"t":{"34":{"position":[[3322,16]]},"36":{"position":[[558,16]]}}}],["z",{"_index":303,"t":{"10":{"position":[[2572,1]]},"22":{"position":[[598,1]]}}}],["zxvf",{"_index":644,"t":{"30":{"position":[[370,4],[475,4]]}}}]],"pipeline":["stemmer"]}}] \ No newline at end of file