Commit 3031d648 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen

add test outputs corresponding to newer octopus

parent d00298d6
This diff is collapsed.
# Octopus parser started
ExperimentalFeatures = 0 # default
Debug = 0 # default
ReportMemory = 0 # default
CalculationMode = 1 # default
stdout = "stdout.txt"
stderr = "-" # default
WorkDir = "." # default
FlushMessages = 0 # default
ProfilingMode = 0 # default
FFTOptimize = 1 # default
FFTPreparePlan = 0 # default
UnitsOutput = 0 # default
UnitsXYZFiles = 1 # default
DisableOpenCL = 1 # default
Dimensions = 3 # default
Opened block 'Coordinates'
Coordinates[0][0] = "O"
Coordinates[0][1] = 0
Coordinates[0][2] = 0
Coordinates[0][3] = 0.225373
Coordinates[1][0] = "H"
Coordinates[1][1] = 0
Coordinates[1][2] = 1.44231
Coordinates[1][3] = -0.901488
Coordinates[2][0] = "H"
Coordinates[2][1] = 0
Coordinates[2][2] = -1.44231
Coordinates[2][3] = -0.901488
Closed block 'Coordinates'
PseudopotentialSet = 1 # default
SpinComponents = 1 # default
SpeciesProjectorSphereThreshold = 0.001 # default
Splines = 1 # default
SpeciesProjectorSphereThreshold = 0.001 # default
SpeciesTimeDependent = 0 # default
PeriodicDimensions = 0
BoxShape = 3 # default
radius = -1 # default
SymmetriesCompute = 1 # default
KPointsUseSymmetries = 0 # default
KPointsUseTimeReversal = 0 # default
SpinComponents = 1 # default
ExcessCharge = 0 # default
CalcEigenvalues = 1 # default
TotalStates = 0 # default
ExtraStates = 0 # default
StatesBlockSize = 4 # default
ComplexScaling = 0 # default
ComplexScalingRotateSpectrum = 0 # default
ComplexScalingPenalizationFactor = 2 # default
ComplexScalingLocalizedStates = 0 # default
ComplexScalingLocalizationThreshold = 1 # default
ComplexScalingAlpha = 0 # default
ComplexScalingAlphaLeft = 0 # default
ComplexScalingLocalizationRadius = 0 # default
OnlyUserDefinedInitialStates = 0 # default
StatesRandomization = 1 # default
RestartFixedOccupations = 0 # default
SmearingFunction = 1 # default
NParticleModelmb = 0 # default
SymmetrizeDensity = 0 # default
UseFineMesh = 0 # default
Spacing = -1 # default
CurvMethod = 1 # default
DerivativesStencil = 1 # default
DerivativesOrder = 4 # default
ParallelizationOfDerivatives = 2 # default
DoubleGrid = 0 # default
DoubleGridOrder = 9 # default
ParDomains = -1 # default
ParStates = 0 # default
ParKPoints = 0 # default
ParOther = 0 # default
MeshOrder = 1 # default
OperateDouble = 1 # default
OperateComplex = 1 # default
OperateSingle = 0 # default
OperateComplexSingle = 0 # default
NLOperatorCompactBoundaries = 0 # default
Output = 262151
OutputWfsNumber = "1-4" # default
OutputInterval = 50 # default
OutputDuringSCF = 0 # default
OutputIterDir = "output_iter" # default
RestartWriteInterval = 50 # default
OutputFormat = 512
StatesPack = 0 # default
StatesOrthogonalization = 1 # default
StatesCLDeviceMemory = -512 # default
ELFWithCurrentTerm = 1 # default
ParallelizationPoissonAllNodes = 1 # default
PoissonSolver = 8 # default
PoissonSolverNodes = 0 # default
XCFunctional = 10001 # default
XCKernel = 10001 # default
XCKernelLRCAlpha = 0 # default
XCDensityCorrection = 0 # default
XCParallel = 0 # default
TheoryLevel = 4 # default
SICCorrection = 1 # default
CurrentDensity = 2 # default
VDWCorrection = 0 # default
ParticleMass = 1 # default
RashbaSpinOrbitCoupling = 0 # default
FilterPotentials = 2 # default
TDDeltaKickTime = 0 # default
TDDeltaStrength = 0 # default
GyromagneticRatio = 2.00232 # default
RelativisticCorrection = 0 # default
IgnoreExternalIons = 0 # default
ForceTotalEnforce = 0 # default
EwaldAlpha = 0.21 # default
GaugeFieldDynamics = 1 # default
GaugeFieldPropagate = 0 # default
GaugeFieldDelay = 0 # default
CalculateSelfInducedMagneticField = 0 # default
AbsorbingBoundaries = 0 # default
HamiltonianApplyPacked = 1 # default
PCMCalculation = 0 # default
scdm_EXX = 0 # default
TimeZero = 0 # default
FromScratch = 1
ForceComplex = 0 # default
MaximumIter = 200 # default
ConvEnergy = 0 # default
ConvAbsDens = 0 # default
ConvRelDens = 1e-05 # default
ConvAbsEv = 0 # default
ConvRelEv = 0 # default
ConvForce = 0 # default
ConvEigenError = 0 # default
MixField = 1 # default
MixingScheme = 2 # default
MixingPreconditioner = 0 # default
Mixing = 0.3 # default
MixingResidual = 0.05 # default
MixNumberSteps = 3 # default
MixInterval = 1 # default
Eigensolver = 5 # default
EigensolverTolerance = 1e-06 # default
EigensolverMaxIter = 25 # default
Preconditioner = 1 # default
PreconditionerFilterFactor = 0.5 # default
SubspaceDiagonalization = 1 # default
EigensolverSkipKpoints = 0 # default
SCFinLCAO = 0 # default
SCFCalculateForces = 1 # default
SCFCalculateStress = 0 # default
SCFCalculateDipole = 1
SCFCalculatePartialCharges = 0 # default
LocalMagneticMomentsSphereRadius = 0.915161 # default
LCAOStart = 3 # default
LCAOAlternative = 0 # default
LCAOScaleFactor = 1 # default
LCAOMaximumOrbitalRadius = 20 # default
LCAODimension = 0 # default
RestartWrite = 0
# Octopus parser ended
a = angstrom
PeriodicDimensions = 0
Output = density + wfs + potential + forces
OutputFormat = xcrysden
FromScratch = True
RestartWrite = False
stdout = 'stdout.txt'
SCFCalculateDipole = True
%Coordinates
'O' | 0.0 | 0.0 | 0.11926200000000001*a
'H' | 0.0 | 0.763239*a | -0.477047*a
'H' | 0.0 | -0.763239*a | -0.477047*a
%
#iter energy energy_diff abs_dens rel_dens abs_ev rel_ev
1 -1.41509762E+01 4.68869E+00 2.63269E+00 3.29086E-01 1.62821E+00 4.64463E-01
2 -1.73329540E+01 -3.18198E+00 1.63455E+00 2.04319E-01 8.62275E-01 1.97414E-01
3 -1.72838643E+01 4.90898E-02 9.05748E-02 1.13218E-02 8.98871E-02 2.10117E-02
4 -1.70597593E+01 2.24105E-01 9.95303E-02 1.24413E-02 1.80116E-01 4.39538E-02
5 -1.70203705E+01 3.93888E-02 1.99193E-02 2.48991E-03 2.42910E-02 5.96309E-03
6 -1.70356907E+01 -1.53202E-02 7.30764E-03 9.13455E-04 4.98491E-03 1.22223E-03
7 -1.70363396E+01 -6.48930E-04 2.27128E-04 2.83911E-05 4.04403E-04 9.91440E-05
8 -1.70367895E+01 -4.49929E-04 3.84652E-04 4.80815E-05 6.18116E-04 1.51515E-04
9 -1.70367850E+01 4.54360E-06 8.79144E-06 1.09893E-06 8.78966E-07 2.15456E-07
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# Total force (x,y,z) Ion-Ion (x,y,z) VdW (x,y,z) Local (x,y,z) NL (x,y,z) Fields (x,y,z)
1 O 0.000000 0.000000 0.019498 0.000000 0.000000 2.205304 0.000000 0.000000 0.000000 0.000000 0.000000 -1.418081 -0.000000 -0.000000 -0.767725 0.000000 0.000000 0.000000
2 H 0.000000 0.017589 -0.016485 0.000000 1.531504 -1.102652 0.000000 0.000000 0.000000 0.000000 -1.513915 1.086168 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H -0.000000 -0.017589 -0.016485 0.000000 -1.531504 -1.102652 0.000000 0.000000 0.000000 -0.000000 1.513915 1.086168 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
ATOMS
O 7.388710 8.692600 8.483343 0.000000 0.000000 0.019498
H 7.388710 10.134913 7.356482 0.000000 0.017589 -0.016485
H 7.388710 7.250287 7.356482 -0.000000 -0.017589 -0.016485
******************************** Grid ********************************
Simulation Box:
Type = minimum
Species = O Radius = 7.559 b
Species = H Radius = 7.559 b
Octopus will run in 3 dimension(s).
Octopus will treat the system as periodic in 0 dimension(s).
Main mesh:
Spacing [b] = ( 0.435, 0.435, 0.435) volume/point [b^3] = 0.08210
# inner mesh = 29427
# total mesh = 48175
Grid Cutoff [H] = 26.123439 Grid Cutoff [Ry] = 52.246878
**********************************************************************
***************************** Symmetries *****************************
Symmetry elements : (C2) 2*(sigma)
Symmetry group : C2v
**********************************************************************
**************************** Theory Level ****************************
Input: [TheoryLevel = dft]
Exchange-correlation:
Exchange
Slater exchange (LDA)
[1] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
[2] F. Bloch, Z. Phys. 57, 545 (1929)
Correlation
Perdew & Zunger (Modified) (LDA)
[1] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs
Input: [SICCorrection = sic_none]
**********************************************************************
SCF converged in 9 iterations
Eigenvalues [H]
#st Spin Eigenvalue Occupation
1 -- -0.938926 2.000000
2 -- -0.483804 2.000000
3 -- -0.348181 2.000000
4 -- -0.268871 2.000000
Energy [H]:
Total = -17.03678497
Free = -17.03678497
-----------
Ion-ion = 6.90288666
Eigenvalues = -4.07956484
Hartree = 21.12705655
Int[n*v_xc] = -5.35252719
Exchange = -3.62652402
Correlation = -0.45905341
vanderWaals = 0.00000000
Delta XC = 0.00000000
Entropy = 0.00000000
-TS = -0.00000000
Kinetic = 11.96732160
External = -52.94846352
Non-local = -4.31604867
Dipole: [b] [Debye]
<x> = 5.37737E-16 1.36679E-15
<y> = 7.58122E-15 1.92695E-14
<z> = -7.04016E-01 -1.78943E+00
Convergence:
abs_dens = 8.79144122E-06 ( 0.00000000E+00)
rel_dens = 1.09893015E-06 ( 1.00000000E-05)
abs_ev = 8.78965706E-07 ( 0.00000000E+00) [H]
rel_ev = 2.15455751E-07 ( 0.00000000E+00)
Forces on the ions [H/b]
Ion x y z
1 O 0.000000 0.000000 0.019498
2 H 0.000000 0.017589 -0.016485
3 H -0.000000 -0.017589 -0.016485
----------------------------------------------------------
Max abs force 0.000000 0.017589 0.019498
Total force 0.000000 0.000000 -0.013471
Total torque -0.000000 0.000000 -0.000000
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# Octopus parser started
ExperimentalFeatures = 0 # default
Debug = 0 # default
ReportMemory = 0 # default
CalculationMode = 1 # default
stdout = "stdout.txt"
stderr = "-" # default
WorkDir = "." # default
FlushMessages = 0 # default
ProfilingMode = 0 # default
FFTOptimize = 1 # default
FFTPreparePlan = 0 # default
UnitsOutput = 0 # default
UnitsXYZFiles = 1 # default
DisableOpenCL = 1 # default
Dimensions = 3 # default
Opened block 'Coordinates'
Coordinates[0][0] = "O"
Coordinates[0][1] = 0
Coordinates[0][2] = 0
Coordinates[0][3] = 1.17726
Coordinates[1][0] = "O"
Coordinates[1][1] = 0
Coordinates[1][2] = 0
Coordinates[1][3] = -1.17726
Closed block 'Coordinates'
PseudopotentialSet = 1 # default
SpinComponents = 2
SpeciesProjectorSphereThreshold = 0.001 # default
Splines = 1 # default
SpeciesTimeDependent = 0 # default
PeriodicDimensions = 0
BoxShape = 4
Opened block 'Lsize'
Lsize[0][0] = 3.77945
Lsize[0][1] = 3.77945
Lsize[0][2] = 4.95671
Closed block 'Lsize'
SymmetriesCompute = 1 # default
KPointsUseSymmetries = 0 # default
KPointsUseTimeReversal = 0 # default
SpinComponents = 2
ExcessCharge = 0 # default
CalcEigenvalues = 1 # default
TotalStates = 0 # default
ExtraStates = 2
StatesBlockSize = 4 # default
ComplexScaling = 0 # default
ComplexScalingRotateSpectrum = 0 # default
ComplexScalingPenalizationFactor = 2 # default
ComplexScalingLocalizedStates = 0 # default
ComplexScalingLocalizationThreshold = 1 # default
ComplexScalingAlpha = 0 # default
ComplexScalingAlphaLeft = 0 # default
ComplexScalingLocalizationRadius = 0 # default
OnlyUserDefinedInitialStates = 0 # default
StatesRandomization = 1 # default
RestartFixedOccupations = 0 # default
SmearingFunction = 1 # default
NParticleModelmb = 0 # default
SymmetrizeDensity = 0 # default
UseFineMesh = 0 # default
Spacing = -1 # default
CurvMethod = 1 # default
DerivativesStencil = 1 # default
DerivativesOrder = 4 # default
ParallelizationOfDerivatives = 2 # default
DoubleGrid = 0 # default
DoubleGridOrder = 9 # default
ParDomains = -1 # default
ParStates = 0 # default
ParKPoints = 0 # default
ParOther = 0 # default
MeshOrder = 1 # default
OperateDouble = 1 # default
OperateComplex = 1 # default
OperateSingle = 0 # default
OperateComplexSingle = 0 # default
NLOperatorCompactBoundaries = 0 # default
Output = 262144
OutputInterval = 50 # default
OutputDuringSCF = 0 # default
OutputIterDir = "output_iter" # default
RestartWriteInterval = 50 # default
OutputFormat = 512
StatesPack = 0 # default
StatesOrthogonalization = 1 # default
StatesCLDeviceMemory = -512 # default
ELFWithCurrentTerm = 1 # default
ParallelizationPoissonAllNodes = 1 # default
PoissonSolver = 8 # default
PoissonSolverNodes = 0 # default
XCFunctional = 10001 # default
XCKernel = 10001 # default
XCKernelLRCAlpha = 0 # default
XCDensityCorrection = 0 # default
XCParallel = 0 # default
TheoryLevel = 4 # default
SICCorrection = 1 # default
CurrentDensity = 2 # default
VDWCorrection = 0 # default
ParticleMass = 1 # default
RashbaSpinOrbitCoupling = 0 # default
FilterPotentials = 2 # default
TDDeltaKickTime = 0 # default
TDDeltaStrength = 0 # default
GyromagneticRatio = 2.00232 # default
RelativisticCorrection = 0 # default
IgnoreExternalIons = 0 # default
ForceTotalEnforce = 0 # default
EwaldAlpha = 0.21 # default
GaugeFieldDynamics = 1 # default
GaugeFieldPropagate = 0 # default
GaugeFieldDelay = 0 # default
CalculateSelfInducedMagneticField = 0 # default
AbsorbingBoundaries = 0 # default
HamiltonianApplyPacked = 1 # default
PCMCalculation = 0 # default
scdm_EXX = 0 # default
TimeZero = 0 # default
FromScratch = 1
ForceComplex = 0 # default
MaximumIter = 200 # default
ConvEnergy = 0 # default
ConvAbsDens = 0 # default
ConvRelDens = 1e-05 # default
ConvAbsEv = 0 # default
ConvRelEv = 0 # default
ConvForce = 0 # default
ConvEigenError = 0 # default
MixField = 1 # default
MixingScheme = 2 # default
MixingPreconditioner = 0 # default
Mixing = 0.3 # default
MixingResidual = 0.05 # default
MixNumberSteps = 3 # default
MixInterval = 1 # default
Eigensolver = 5 # default
EigensolverTolerance = 1e-06 # default
EigensolverMaxIter = 25 # default
Preconditioner = 1 # default
PreconditionerFilterFactor = 0.5 # default
SubspaceDiagonalization = 1 # default
EigensolverSkipKpoints = 0 # default
SCFinLCAO = 0 # default
SCFCalculateForces = 1 # default
SCFCalculateStress = 0 # default
SCFCalculateDipole = 1 # default
SCFCalculatePartialCharges = 0 # default
LocalMagneticMomentsSphereRadius = 1.17726 # default
LCAOStart = 3 # default
LCAOAlternative = 0 # default
LCAOScaleFactor = 1 # default
LCAOMaximumOrbitalRadius = 20 # default
LCAODimension = 0 # default
GuessMagnetDensity = 2 # default
RestartWrite = 0
# Octopus parser ended
a = angstrom
%LSize
2.0*a | 2.0*a | 2.6229779999999998*a
%
PeriodicDimensions = 0
Output = forces
OutputFormat = xcrysden
ExtraStates = 2
FromScratch = True
RestartWrite = False
stdout = 'stdout.txt'
SpinComponents = spin_polarized
BoxShape = parallelepiped
%Coordinates
'O' | 0.0 | 0.0 | 0.62297799999999981*a
'O' | 0.0 | 0.0 | -0.62297800000000003*a
%
#iter energy energy_diff abs_dens rel_dens abs_ev rel_ev
1 -3.38194541E+01 -3.41373E+00 1.41832E+00 1.18193E-01 1.24817E+00 1.55030E-01
2 -3.25415831E+01 1.27787E+00 3.87493E-01 3.22911E-02 6.75757E-01 9.16237E-02
3 -3.15362689E+01 1.00531E+00 3.14407E-01 2.62006E-02 5.30838E-01 7.75566E-02
4 -3.16332230E+01 -9.69540E-02 5.05914E-02 4.21595E-03 3.42257E-02 4.97558E-03
5 -3.16351034E+01 -1.88039E-03 6.14541E-04 5.12118E-05 9.67770E-04 1.40670E-04
6 -3.15899044E+01 4.51990E-02 1.84676E-02 1.53896E-03 2.35105E-02 3.42909E-03
7 -3.15900255E+01 -1.21103E-04 5.06815E-04 4.22346E-05 1.81277E-04 2.64391E-05
8 -3.15901368E+01 -1.11313E-04 1.28866E-03 1.07389E-04 3.56019E-04 5.19226E-05
9 -3.15901123E+01 2.44509E-05 6.06532E-05 5.05443E-06 1.50394E-05 2.19338E-06
# Total force (x,y,z) Ion-Ion (x,y,z) VdW (x,y,z) Local (x,y,z) NL (x,y,z) Fields (x,y,z)
1 O 0.000000 -0.000000 -0.004364 0.000000 0.000000 6.493807 0.000000 0.000000 0.000000 0.000000 -0.000000 -5.744743 -0.000000 -0.000000 -0.753427 0.000000 0.000000 0.000000
2 O -0.000000 -0.000000 0.004364 0.000000 0.000000 -6.493807 0.000000 0.000000 0.000000 -0.000000 -0.000000 5.744743 -0.000000 -0.000000 0.753427 0.000000 0.000000 0.000000
ATOMS
O 3.477040 3.477040 5.958188 0.000000 -0.000000 -0.004364
O 3.477040 3.477040 3.603672 -0.000000 -0.000000 0.004364
******************************** Grid ********************************
Simulation Box:
Type = parallelepiped
Lengths [b] = ( 3.779, 3.779, 4.957)
Octopus will run in 3 dimension(s).
Octopus will treat the system as periodic in 0 dimension(s).
Lattice Vectors [b]
7.558905 0.000000 0.000000
0.000000 7.558905 0.000000
0.000000 0.000000 9.913420
Cell volume = 566.4235 [b^3]
Reciprocal-Lattice Vectors [b^-1]
0.831230 0.000000 0.000000
0.000000 0.831230 0.000000
0.000000 0.000000 0.633806
Main mesh:
Spacing [b] = ( 0.435, 0.435, 0.435) volume/point [b^3] = 0.08210
# inner mesh = 6647
# total mesh = 16191
Grid Cutoff [H] = 26.123439 Grid Cutoff [Ry] = 52.246878
**********************************************************************
***************************** Symmetries *****************************
Symmetry elements : (i) (Cinf) (C2) 2*(sigma)
Symmetry group : Dinfh
**********************************************************************
**************************** Theory Level ****************************
Input: [TheoryLevel = dft]
Exchange-correlation:
Exchange
Slater exchange (LDA)
[1] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)
[2] F. Bloch, Z. Phys. 57, 545 (1929)
Correlation
Perdew & Zunger (Modified) (LDA)
[1] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs
Input: [SICCorrection = sic_none]
**********************************************************************
SCF converged in 9 iterations
Eigenvalues [H]
#st Spin Eigenvalue Occupation
1 up -1.176785 1.000000
1 dn -1.126954 1.000000
2 up -0.753305 1.000000
2 dn -0.687932 1.000000
3 up -0.479577 1.000000
3 dn -0.437801 1.000000
4 up -0.464599 1.000000
4 dn -0.399461 1.000000
5 up -0.464599 1.000000
5 dn -0.399461 1.000000
6 up -0.233124 1.000000
6 dn -0.154397 0.000000
7 up -0.233124 1.000000
7 dn -0.154397 0.000000
8 up 0.102694 0.000000
8 dn 0.147275 0.000000
Energy [H]:
Total = -31.59011232
Free = -31.59011232
-----------
Ion-ion = 15.28976907
Eigenvalues = -6.85672237
Hartree = 42.09126664
Int[n*v_xc] = -8.71364057
Exchange = -5.94192549
Correlation = -0.70360746
vanderWaals = 0.00000000
Delta XC = 0.00000000
Entropy = 0.00000000
-TS = -0.00000000
Kinetic = 21.12288247
External = -103.44850287
Non-local = -8.17351056
Total Magnetic Moment:
mz = 2.000000
Local Magnetic Moments (sphere radius [b] = 1.177):
Ion mz
1 O 0.665547
2 O 0.665864
Dipole: [b] [Debye]
<x> = 6.02026E-15 1.53020E-14
<y> = 7.14305E-15 1.81558E-14
<z> = -2.49232E-13 -6.33484E-13
Convergence:
abs_dens = 6.06532093E-05 ( 0.00000000E+00)
rel_dens = 5.05443411E-06 ( 1.00000000E-05)
abs_ev = 1.50393668E-05 ( 0.00000000E+00) [H]
rel_ev = 2.19337549E-06 ( 0.00000000E+00)
Forces on the ions [H/b]
Ion x y z
1 O 0.000000 -0.000000 -0.004364
2 O -0.000000 -0.000000 0.004364
----------------------------------------------------------
Max abs force 0.000000 0.000000 0.004364
Total force -0.000000 -0.000000 0.000000
Total torque -0.000000 0.000000 0.000000
This diff is collapsed.
# Octopus parser started
ExperimentalFeatures = 1
Debug = 0 # default
ReportMemory = 0 # default
CalculationMode = 1 # default
stdout = "stdout.txt"
stderr = "-" # default
WorkDir = "." # default
FlushMessages = 0 # default
ProfilingMode = 0 # default
FFTOptimize = 1 # default
FFTPreparePlan = 0 # default
UnitsOutput = 0 # default
UnitsXYZFiles = 1 # default
DisableOpenCL = 1 # default
Dimensions = 3 # default
Opened block 'Coordinates'
Coordinates[0][0] = "Si"
Coordinates[0][1] = 0
Coordinates[0][2] = 0
Coordinates[0][3] = 0
Coordinates[1][0] = "Si"
Coordinates[1][1] = 3.62789
Coordinates[1][2] = 0
Coordinates[1][3] = 2.5653
Coordinates[2][0] = "Si"
Coordinates[2][1] = 3.62789
Coordinates[2][2] = 3.62789
Coordinates[2][3] = 5.13061
Coordinates[3][0] = "Si"
Coordinates[3][1] = 0
Coordinates[3][2] = 3.62789
Coordinates[3][3] = 7.69591
Closed block 'Coordinates'
PseudopotentialSet = 1 # default
SpinComponents = 1 # default
SpeciesProjectorSphereThreshold = 0.001 # default
Splines = 1 # default
SpeciesTimeDependent = 0 # default
PeriodicDimensions = 3
BoxShape = 4 # default
Opened block 'Lsize'
Lsize[0][0] = 3.62789
Lsize[0][1] = 3.62789
Lsize[0][2] = 5.13061
Closed block 'Lsize'
SymmetriesCompute = 1 # default
KPointsUseSymmetries = 1
KPointsUseTimeReversal = 1 # default
Opened block 'KPointsGrid'
KPointsGrid[0][0] = 4