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Commit d00298d6 authored by Ask Hjorth Larsen's avatar Ask Hjorth Larsen
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new Fe test for devel version

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test/examples/newFe/exec/parser.log 0 → 100644
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View file @ d00298d6
# 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] = "Fe"
Coordinates[0][1] = 0
Coordinates[0][2] = 0
Coordinates[0][3] = 0
Coordinates[1][0] = "Fe"
Coordinates[1][1] = 2.71176
Coordinates[1][2] = 2.71176
Coordinates[1][3] = 2.71176
Closed block 'Coordinates'
PseudopotentialSet = 2
SpinComponents = 2
SpeciesProjectorSphereThreshold = 0.001 # default
Splines = 1 # default
SpeciesTimeDependent = 0 # default
PeriodicDimensions = 3
BoxShape = 4 # default
Opened block 'Lsize'
Lsize[0][0] = 2.71176
Lsize[0][1] = 2.71176
Lsize[0][2] = 2.71176
Closed block 'Lsize'
SymmetriesCompute = 1 # default
KPointsUseSymmetries = 1
KPointsUseTimeReversal = 0
Opened block 'KPointsGrid'
KPointsGrid[0][0] = 4
KPointsGrid[0][1] = 4
KPointsGrid[0][2] = 4
Closed block 'KPointsGrid'
SpinComponents = 2
ExcessCharge = 0 # default
CalcEigenvalues = 1 # default
TotalStates = 0 # default
ExtraStates = 4
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 = 2
Smearing = 0.00734987
NParticleModelmb = 0 # default
SymmetrizeDensity = 1 # default
UseFineMesh = 0 # default
Spacing = 0.283459
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
ParallelizationNumberSlaves = 0 # default
MeshOrder = 1 # default
MeshPartitionVirtualSize = 4 # default
MeshPartitionPackage = 1 # default
MeshPartitionStencil = 1 # default
MeshPartition = 1 # default
RestartWrite = 0
MeshUseTopology = 0 # default
PartitionPrint = 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 = 0 # default
FFTLibrary = 1 # default
PoissonFFTKernel = 3 # default
DoubleFFTParameter = 2 # default
FFTLibrary = 1 # 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 = 0.01
ConvRelDens = 0.01
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 = 0.6 # default
SubspaceDiagonalization = 1 # default
EigensolverSkipKpoints = 0 # default
SCFinLCAO = 0 # default
SCFCalculateForces = 1 # default
SCFCalculateStress = 0 # default
SCFCalculateDipole = 0 # default
SCFCalculatePartialCharges = 0 # default
LocalMagneticMomentsSphereRadius = 2.34845 # default
LCAOStart = 3 # default
LCAOAlternative = 0 # default
LCAOComplexYlms = 0 # default
LCAOScaleFactor = 1 # default
LCAOMaximumOrbitalRadius = 20 # default
GuessMagnetDensity = 2
RestartWrite = 0
OutputBandsGnuplotMode = 1 # default
OutputBandsGraceMode = 0 # default
# Octopus parser ended
test/examples/newFe/inp 0 → 100644
+ 34
− 0
View file @ d00298d6
ang = angstrom
%LSize
1.435 * ang| 1.435 * ang | 1.435 * ang
%
PeriodicDimensions = 3
Output = forces
OutputFormat = xcrysden
FromScratch = True
RestartWrite = False
stdout = 'stdout.txt'
PseudopotentialSet = sg15
Spacing = 0.15 * ang
%KPointsGrid
4 | 4 | 4
%
KPointsUseTimeReversal = False
SmearingFunction = fermi_dirac
ExtraStates = 4
Smearing = 0.2 * eV
ConvAbsDens = 0.01
GuessMagnetDensity = ferromagnetic
SpinComponents = spin_polarized
ConvRelDens = 0.01
KPointsUseSymmetries = True
ExperimentalFeatures = True
%Coordinates
'Fe' | 0.0 | 0.0 | 0.0
'Fe' | 1.435 * ang | 1.435 * ang | 1.435 * ang
%
test/examples/newFe/static/bands-efermi.dat 0 → 100644
+ 4
− 0
View file @ d00298d6
# Fermi energy [H] in a format compatible with bands-gp.dat
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.172630
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.172630
0.579254 0.579254 0.579254 0.500000 0.500000 0.500000 0.172630
test/examples/newFe/static/bands-gp-1.dat 0 → 100644
+ 221
− 0
View file @ d00298d6
# kx ky kz (unscaled), kx ky kz (scaled), bands: 20 [H]
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3.02866981
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -3.02801415
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -3.02756422
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -3.02725871
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -3.02707674
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -3.02699114
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -3.02690649
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -3.02690551
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -3.02682179
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -3.02673803
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -3.02373690
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -3.02422988
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -3.02451280
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -3.02465009
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -3.02500453
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -3.02491880
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -3.02483401
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -3.02483302
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -3.02474918
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -3.02466530
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.77596542
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.77562835
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.77792386
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.77610717
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.77413681
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.77754899
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.77745155
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.77987856
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.77776665
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77373272
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.77596542
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.77444985
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.77338033
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.77610717
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.77176914
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.77727653
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.77718065
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.77987856
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.77776665
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77373272
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.77596542
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.77444985
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.77331771
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.77509046
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.77176914
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.77167317
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.77275095
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.77157715
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.77265669
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77373272
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.76545491
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.76801936
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.77018106
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.76820444
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.77173039
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.76925883
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.77033987
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.76916244
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.77024526
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77132454
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.76545491
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.76682249
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.76772187
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.76713507
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.76935517
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.76715413
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.76705432
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.76547994
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.76744124
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77132454
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -1.76545491
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -1.76682249
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -1.76546977
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -1.76713507
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -1.76935517
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 -1.76687791
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 -1.76677974
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 -1.76547994
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 -1.76744124
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 -1.77132454
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -0.14019994
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 -0.09553770
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 -0.05694486
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 -0.01969318
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00579651
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.01571696
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.03941905
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.01155624
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.04073512
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07497156
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02482760
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.03791057
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.04486812
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.06890986
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00630282
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.01582153
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.03980208
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.01172020
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.04128044
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07497156
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.02482760
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.04529673
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.06402954
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.06890986
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.09552604
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.09537703
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.07623870
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.07579972
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.07133592
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07497157
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11754227
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.11787112
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.09583976
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.08558387
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.09762577
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.09560550
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.07644887
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.07579972
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.07133592
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07630002
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11754227
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.11787112
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.10891998
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.08740547
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.13150371
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.10127798
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.09468218
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.17051855
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.11468384
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07630002
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.11754227
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.13037348
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.13031813
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.08740547
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.13150371
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.10246816
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.09571343
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.17167255
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.11468384
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.07630002
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17170308
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.14964401
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.15355749
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.17169644
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.13332298
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.15810340
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.16637315
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.17800574
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.17509666
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.17942901
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.17170309
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.17470058
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.16346675
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.17169645
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.13332298
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.15833092
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.16722763
0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.18058220
0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.17673774
0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.17942901
0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.20919781
0.28962704 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.17470058
0.28962704 0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.16346724
0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.18387449
0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.16119945
0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.19930087
0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.18266435
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test/examples/newFe/static/bands-gp-2.dat 0 → 100644
+ 221
− 0
View file @ d00298d6
# kx ky kz (unscaled), kx ky kz (scaled), bands: 20 [H]
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test/examples/newFe/static/convergence 0 → 100644
+ 10
− 0
View file @ d00298d6
#iter energy energy_diff abs_dens rel_dens abs_ev rel_ev
1 -2.26721488E+02 -2.26721E+02 2.49351E+00 7.79221E-02 1.58108E+03 5.76477E+01
2 -2.38010394E+02 -1.12889E+01 2.51997E+00 7.87490E-02 4.86117E+00 1.50558E-01
3 -2.37611494E+02 3.98900E-01 2.73484E+00 8.54639E-02 1.36806E-01 4.25512E-03
4 -2.36653558E+02 9.57937E-01 2.02314E+00 6.32231E-02 1.36962E-01 4.27819E-03
5 -2.36409370E+02 2.44187E-01 7.82350E-02 2.44485E-03 7.87624E-02 2.46632E-03
6 -2.36216690E+02 1.92681E-01 1.40530E-01 4.39157E-03 5.38706E-02 1.68972E-03
7 -2.36315192E+02 -9.85023E-02 1.60079E-01 5.00248E-03 3.13059E-02 9.80988E-04
8 -2.36281497E+02 3.36952E-02 6.41372E-02 2.00429E-03 1.01537E-02 3.18272E-04
9 -2.36277154E+02 4.34259E-03 4.96820E-03 1.55256E-04 1.02096E-03 3.20035E-05
test/examples/newFe/static/forces 0 → 100644
+ 3
− 0
View file @ d00298d6
# 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 Fe -0.000000 -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000001 0.000000 0.000000 0.000000
2 Fe -0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000
test/examples/newFe/static/forces.xsf 0 → 100644
+ 9
− 0
View file @ d00298d6
CRYSTAL
PRIMVEC
5.423514 0.000000 0.000000
0.000000 5.423514 0.000000
0.000000 0.000000 5.423514
PRIMCOORD
2 1
Fe 2.711757 2.711757 2.711757 -0.000000 -0.000000 0.000001
Fe 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000
test/examples/newFe/static/info 0 → 100644
+ 576
− 0
View file @ d00298d6
******************************** Grid ********************************
Simulation Box:
Type = parallelepiped
Lengths [b] = ( 2.712, 2.712, 2.712)
Octopus will run in 3 dimension(s).
Octopus will treat the system as periodic in 3 dimension(s).
Lattice Vectors [b]
5.423514 0.000000 0.000000
0.000000 5.423514 0.000000
0.000000 0.000000 5.423514
Cell volume = 159.5300 [b^3]
Reciprocal-Lattice Vectors [b^-1]
1.158508 0.000000 0.000000
0.000000 1.158508 0.000000
0.000000 0.000000 1.158508
Main mesh:
Spacing [b] = ( 0.285, 0.285, 0.285) volume/point [b^3] = 0.02326
# inner mesh = 6859
# total mesh = 16499
Grid Cutoff [H] = 60.564121 Grid Cutoff [Ry] = 121.128243
**********************************************************************
***************************** Symmetries *****************************
Space group No. 229
International: Im-3m
Schoenflies: Oh^9
Index Rotation matrix Fractional translations
1 : 1 0 0 0 1 0 0 0 1 0.000000 0.000000 0.000000
2 : 1 0 0 0 0 1 0 -1 0 0.000000 0.000000 0.000000
3 : -1 0 0 0 1 0 0 0 1 0.000000 0.000000 0.000000
4 : 1 0 0 0 0 -1 0 1 0 0.000000 0.000000 0.000000
5 : 1 0 0 0 1 0 0 0 -1 0.000000 0.000000 0.000000
6 : -1 0 0 0 0 1 0 1 0 0.000000 0.000000 0.000000
7 : 1 0 0 0 -1 0 0 0 1 0.000000 0.000000 0.000000
8 : 1 0 0 0 0 1 0 1 0 0.000000 0.000000 0.000000
9 : 0 0 1 -1 0 0 0 1 0 0.000000 0.000000 0.000000
10 : 0 0 1 0 1 0 1 0 0 0.000000 0.000000 0.000000
11 : 0 0 1 1 0 0 0 -1 0 0.000000 0.000000 0.000000
12 : 0 0 -1 0 1 0 1 0 0 0.000000 0.000000 0.000000
13 : 0 0 -1 1 0 0 0 1 0 0.000000 0.000000 0.000000
14 : 0 0 1 0 -1 0 1 0 0 0.000000 0.000000 0.000000
15 : 0 0 1 1 0 0 0 1 0 0.000000 0.000000 0.000000
16 : 0 0 1 0 1 0 -1 0 0 0.000000 0.000000 0.000000
17 : 0 -1 0 0 0 1 1 0 0 0.000000 0.000000 0.000000
18 : 0 1 0 -1 0 0 0 0 1 0.000000 0.000000 0.000000
19 : 0 1 0 0 0 1 1 0 0 0.000000 0.000000 0.000000
20 : 0 1 0 1 0 0 0 0 -1 0.000000 0.000000 0.000000
21 : 0 1 0 0 0 -1 1 0 0 0.000000 0.000000 0.000000
22 : 0 1 0 1 0 0 0 0 1 0.000000 0.000000 0.000000
23 : 0 1 0 0 0 1 -1 0 0 0.000000 0.000000 0.000000
24 : 0 -1 0 1 0 0 0 0 1 0.000000 0.000000 0.000000
25 : -1 0 0 0 -1 0 0 0 -1 0.000000 0.000000 0.000000
26 : -1 0 0 0 0 -1 0 1 0 0.000000 0.000000 0.000000
27 : 1 0 0 0 -1 0 0 0 -1 0.000000 0.000000 0.000000
28 : -1 0 0 0 0 1 0 -1 0 0.000000 0.000000 0.000000
29 : -1 0 0 0 -1 0 0 0 1 0.000000 0.000000 0.000000
30 : 1 0 0 0 0 -1 0 -1 0 0.000000 0.000000 0.000000
31 : -1 0 0 0 1 0 0 0 -1 0.000000 0.000000 0.000000
32 : -1 0 0 0 0 -1 0 -1 0 0.000000 0.000000 0.000000
33 : 0 0 -1 1 0 0 0 -1 0 0.000000 0.000000 0.000000
34 : 0 0 -1 0 -1 0 -1 0 0 0.000000 0.000000 0.000000
35 : 0 0 -1 -1 0 0 0 1 0 0.000000 0.000000 0.000000
36 : 0 0 1 0 -1 0 -1 0 0 0.000000 0.000000 0.000000
37 : 0 0 1 -1 0 0 0 -1 0 0.000000 0.000000 0.000000
38 : 0 0 -1 0 1 0 -1 0 0 0.000000 0.000000 0.000000
39 : 0 0 -1 -1 0 0 0 -1 0 0.000000 0.000000 0.000000
40 : 0 0 -1 0 -1 0 1 0 0 0.000000 0.000000 0.000000
41 : 0 1 0 0 0 -1 -1 0 0 0.000000 0.000000 0.000000
42 : 0 -1 0 1 0 0 0 0 -1 0.000000 0.000000 0.000000
43 : 0 -1 0 0 0 -1 -1 0 0 0.000000 0.000000 0.000000
44 : 0 -1 0 -1 0 0 0 0 1 0.000000 0.000000 0.000000
45 : 0 -1 0 0 0 1 -1 0 0 0.000000 0.000000 0.000000
46 : 0 -1 0 -1 0 0 0 0 -1 0.000000 0.000000 0.000000
47 : 0 -1 0 0 0 -1 1 0 0 0.000000 0.000000 0.000000
48 : 0 1 0 -1 0 0 0 0 -1 0.000000 0.000000 0.000000
Info: The system has 48 symmetries that can be used.
**********************************************************************
********************** Brillouin zone sampling ***********************
Dimensions of the k-point grid = 4 4 4
Total number of k-points = 64
Number of symmetry-reduced k-points = 10
List of k-points:
ik k_x k_y k_z Weight
---------------------------------------------------------
1 0.0000 0.0000 0.0000 0.0156
2 0.2500 0.0000 0.0000 0.0938
3 0.2500 0.2500 0.0000 0.1875
4 0.2500 0.2500 0.2500 0.1250
5 0.5000 0.0000 0.0000 0.0469
6 0.5000 0.2500 0.0000 0.1875
7 0.5000 0.2500 0.2500 0.1875
8 0.5000 0.5000 0.0000 0.0469
9 0.5000 0.5000 0.2500 0.0938
10 0.5000 0.5000 0.5000 0.0156
**********************************************************************
**************************** 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
Some of the states are not fully converged!
Eigenvalues [H]
#st Spin Eigenvalue Occupation
#k = 1, k = ( 0.000000, 0.000000, 0.000000)
1 up -3.028670 1.000000
1 dn -3.030168 1.000000
2 up -3.023737 1.000000
2 dn -3.025196 1.000000
3 up -1.775965 1.000000
3 dn -1.777616 1.000000
4 up -1.775965 1.000000
4 dn -1.777616 1.000000
5 up -1.775965 1.000000
5 dn -1.777616 1.000000
6 up -1.765455 1.000000
6 dn -1.767131 1.000000
7 up -1.765455 1.000000
7 dn -1.767131 1.000000
8 up -1.765455 1.000000
8 dn -1.767131 1.000000
9 up -0.140200 1.000000
9 dn -0.140462 1.000000
10 up 0.024828 1.000000
10 dn 0.023420 1.000000
11 up 0.024828 1.000000
11 dn 0.023420 1.000000
12 up 0.117542 0.999444
12 dn 0.116415 0.999523
13 up 0.117542 0.999444
13 dn 0.116415 0.999523
14 up 0.117542 0.999444
14 dn 0.116415 0.999523
15 up 0.171703 0.531484
15 dn 0.169705 0.598187
16 up 0.171703 0.531484
16 dn 0.169705 0.598187
17 up 0.209198 0.006859
17 dn 0.207910 0.008162
18 up 0.209198 0.006859
18 dn 0.207910 0.008162
19 up 0.209198 0.006859
19 dn 0.207910 0.008162
20 up 0.516673 0.000000
20 dn 0.516377 0.000000
#k = 2, k = ( 0.250000, 0.000000, 0.000000)
1 up -3.028014 1.000000
1 dn -3.029519 1.000000
2 up -3.024230 1.000000
2 dn -3.025682 1.000000
3 up -1.775628 1.000000
3 dn -1.777278 1.000000
4 up -1.774450 1.000000
4 dn -1.776102 1.000000
5 up -1.774450 1.000000
5 dn -1.776102 1.000000
6 up -1.768019 1.000000
6 dn -1.769692 1.000000
7 up -1.766822 1.000000
7 dn -1.768498 1.000000
8 up -1.766822 1.000000
8 dn -1.768498 1.000000
9 up -0.095538 1.000000
9 dn -0.095813 1.000000
10 up 0.037911 1.000000
10 dn 0.036627 1.000000
11 up 0.045297 1.000000
11 dn 0.043823 1.000000
12 up 0.117871 0.999419
12 dn 0.116761 0.999500
13 up 0.117871 0.999419
13 dn 0.116761 0.999500
14 up 0.130373 0.996825
14 dn 0.129225 0.997283
15 up 0.149644 0.958009
15 dn 0.147751 0.967230
16 up 0.174701 0.430030
16 dn 0.173527 0.469537
17 up 0.174701 0.430030
17 dn 0.173527 0.469537
18 up 0.179744 0.275300
18 dn 0.177726 0.333291
19 up 0.195210 0.044271
19 dn 0.193948 0.052128
20 up 0.346472 0.000000
20 dn 0.345694 0.000000
#k = 3, k = ( 0.250000, 0.250000, 0.000000)
1 up -3.027564 1.000000
1 dn -3.029077 1.000000
2 up -3.024513 1.000000
2 dn -3.025958 1.000000
3 up -1.777924 1.000000
3 dn -1.779571 1.000000
4 up -1.773380 1.000000
4 dn -1.775032 1.000000
5 up -1.773318 1.000000
5 dn -1.774963 1.000000
6 up -1.770181 1.000000
6 dn -1.771858 1.000000
7 up -1.767722 1.000000
7 dn -1.769398 1.000000
8 up -1.765470 1.000000
8 dn -1.767145 1.000000
9 up -0.056945 1.000000
9 dn -0.057259 1.000000
10 up 0.044868 1.000000
10 dn 0.043580 1.000000
11 up 0.064030 1.000000
11 dn 0.062689 1.000000
12 up 0.095840 0.999971
12 dn 0.094766 0.999975
13 up 0.108920 0.999828
13 dn 0.107784 0.999853
14 up 0.130318 0.996849
14 dn 0.129218 0.997286
15 up 0.153557 0.930535
15 dn 0.152293 0.940867
16 up 0.163467 0.776730
16 dn 0.161672 0.816219
17 up 0.163467 0.776719
17 dn 0.162270 0.803690
18 up 0.174389 0.440437
18 dn 0.172383 0.508401
19 up 0.214278 0.003448
19 dn 0.212983 0.004110
20 up 0.360512 0.000000
20 dn 0.359676 0.000000
#k = 4, k = ( 0.250000, 0.250000, 0.250000)
1 up -3.027259 1.000000
1 dn -3.028777 1.000000
2 up -3.024650 1.000000
2 dn -3.026089 1.000000
3 up -1.776107 1.000000
3 dn -1.777757 1.000000
4 up -1.776107 1.000000
4 dn -1.777757 1.000000
5 up -1.775090 1.000000
5 dn -1.776740 1.000000
6 up -1.768204 1.000000
6 dn -1.769878 1.000000
7 up -1.767135 1.000000
7 dn -1.768809 1.000000
8 up -1.767135 1.000000
8 dn -1.768809 1.000000
9 up -0.019693 1.000000
9 dn -0.020025 1.000000
10 up 0.068910 0.999999
10 dn 0.067624 0.999999
11 up 0.068910 0.999999
11 dn 0.067624 0.999999
12 up 0.085584 0.999993
12 dn 0.084609 0.999994
13 up 0.087405 0.999991
13 dn 0.086326 0.999992
14 up 0.087405 0.999991
14 dn 0.086326 0.999992
15 up 0.171696 0.531709
15 dn 0.169771 0.596045
16 up 0.171696 0.531709
16 dn 0.169771 0.596045
17 up 0.183874 0.178008
17 dn 0.182488 0.207298
18 up 0.183874 0.178008
18 dn 0.182488 0.207298
19 up 0.202333 0.017272
19 dn 0.201157 0.020207
20 up 0.432553 0.000000
20 dn 0.431747 0.000000
#k = 5, k = ( 0.500000, 0.000000, 0.000000)
1 up -3.027077 1.000000
1 dn -3.028605 1.000000
2 up -3.025005 1.000000
2 dn -3.026433 1.000000
3 up -1.774137 1.000000
3 dn -1.775777 1.000000
4 up -1.771769 1.000000
4 dn -1.773414 1.000000
5 up -1.771769 1.000000
5 dn -1.773414 1.000000
6 up -1.771730 1.000000
6 dn -1.773408 1.000000
7 up -1.769355 1.000000
7 dn -1.771038 1.000000
8 up -1.769355 1.000000
8 dn -1.771038 1.000000
9 up 0.005797 1.000000
9 dn 0.005248 1.000000
10 up 0.006303 1.000000
10 dn 0.005767 1.000000
11 up 0.095526 0.999972
11 dn 0.093870 0.999978
12 up 0.097626 0.999963
12 dn 0.095957 0.999971
13 up 0.131504 0.996299
13 dn 0.130413 0.996808
14 up 0.131504 0.996299
14 dn 0.130413 0.996808
15 up 0.133323 0.995265
15 dn 0.132210 0.995928
16 up 0.133323 0.995265
16 dn 0.132210 0.995928
17 up 0.161199 0.825663
17 dn 0.160010 0.847738
18 up 0.163218 0.782534
18 dn 0.162004 0.809338
19 up 0.206604 0.009734
19 dn 0.204890 0.012258
20 up 0.208765 0.007272
20 dn 0.207005 0.009221
#k = 6, k = ( 0.500000, 0.250000, 0.000000)
1 up -3.026991 1.000000
1 dn -3.028520 1.000000
2 up -3.024919 1.000000
2 dn -3.026347 1.000000
3 up -1.777549 1.000000
3 dn -1.779195 1.000000
4 up -1.777277 1.000000
4 dn -1.778926 1.000000
5 up -1.771673 1.000000
5 dn -1.773318 1.000000
6 up -1.769259 1.000000
6 dn -1.770942 1.000000
7 up -1.767154 1.000000
7 dn -1.768825 1.000000
8 up -1.766878 1.000000
8 dn -1.768553 1.000000
9 up 0.015717 1.000000
9 dn 0.014991 1.000000
10 up 0.015822 1.000000
10 dn 0.015111 1.000000
11 up 0.095377 0.999973
11 dn 0.094322 0.999976
12 up 0.095605 0.999972
12 dn 0.094547 0.999976
13 up 0.101278 0.999939
13 dn 0.100011 0.999949
14 up 0.102468 0.999929
14 dn 0.101213 0.999940
15 up 0.158103 0.878301
15 dn 0.156580 0.898772
16 up 0.158331 0.874953
16 dn 0.156798 0.896046
17 up 0.199301 0.025862
17 dn 0.198041 0.030551
18 up 0.199629 0.024762
18 dn 0.198364 0.029275
19 up 0.211860 0.004785
19 dn 0.210350 0.005869
20 up 0.213516 0.003823
20 dn 0.211954 0.004724
#k = 7, k = ( 0.500000, 0.250000, 0.250000)
1 up -3.026906 1.000000
1 dn -3.028435 1.000000
2 up -3.024834 1.000000
2 dn -3.026262 1.000000
3 up -1.777452 1.000000
3 dn -1.779097 1.000000
4 up -1.777181 1.000000
4 dn -1.778831 1.000000
5 up -1.772751 1.000000
5 dn -1.774394 1.000000
6 up -1.770340 1.000000
6 dn -1.772021 1.000000
7 up -1.767054 1.000000
7 dn -1.768726 1.000000
8 up -1.766780 1.000000
8 dn -1.768455 1.000000
9 up 0.039419 1.000000
9 dn 0.038692 1.000000
10 up 0.039802 1.000000
10 dn 0.039061 1.000000
11 up 0.076239 0.999998
11 dn 0.075111 0.999998
12 up 0.076449 0.999998
12 dn 0.075299 0.999998
13 up 0.094682 0.999975
13 dn 0.093752 0.999978
14 up 0.095713 0.999971
14 dn 0.094775 0.999975
15 up 0.166373 0.700835
15 dn 0.164694 0.746433
16 up 0.167228 0.675906
16 dn 0.165521 0.724575
17 up 0.182664 0.203388
17 dn 0.180857 0.246138
18 up 0.184587 0.164260
18 dn 0.182744 0.201645
19 up 0.273765 0.000001
19 dn 0.272690 0.000001
20 up 0.273914 0.000001
20 dn 0.272830 0.000001
#k = 8, k = ( 0.500000, 0.500000, 0.000000)
1 up -3.026906 1.000000
1 dn -3.028434 1.000000
2 up -3.024833 1.000000
2 dn -3.026261 1.000000
3 up -1.779879 1.000000
3 dn -1.781523 1.000000
4 up -1.779879 1.000000
4 dn -1.781523 1.000000
5 up -1.771577 1.000000
5 dn -1.773222 1.000000
6 up -1.769162 1.000000
6 dn -1.770846 1.000000
7 up -1.765480 1.000000
7 dn -1.767155 1.000000
8 up -1.765480 1.000000
8 dn -1.767155 1.000000
9 up 0.011556 1.000000
9 dn 0.010673 1.000000
10 up 0.011720 1.000000
10 dn 0.010816 1.000000
11 up 0.075800 0.999998
11 dn 0.074771 0.999998
12 up 0.075800 0.999998
12 dn 0.074771 0.999998
13 up 0.170519 0.571327
13 dn 0.168779 0.628059
14 up 0.171673 0.532518
14 dn 0.169909 0.591516
15 up 0.178006 0.324884
15 dn 0.175995 0.387490
16 up 0.180582 0.253135
16 dn 0.178524 0.309605
17 up 0.182513 0.206753
17 dn 0.182244 0.212807
18 up 0.182513 0.206751
18 dn 0.182244 0.212805
19 up 0.219436 0.001712
19 dn 0.218131 0.002044
20 up 0.219437 0.001712
20 dn 0.218131 0.002044
#k = 9, k = ( 0.500000, 0.500000, 0.250000)
1 up -3.026822 1.000000
1 dn -3.028351 1.000000
2 up -3.024749 1.000000
2 dn -3.026178 1.000000
3 up -1.777767 1.000000
3 dn -1.779414 1.000000
4 up -1.777767 1.000000
4 dn -1.779414 1.000000
5 up -1.772657 1.000000
5 dn -1.774300 1.000000
6 up -1.770245 1.000000
6 dn -1.771926 1.000000
7 up -1.767441 1.000000
7 dn -1.769114 1.000000
8 up -1.767441 1.000000
8 dn -1.769114 1.000000
9 up 0.040735 1.000000
9 dn 0.039844 1.000000
10 up 0.041280 1.000000
10 dn 0.040370 1.000000
11 up 0.071336 0.999999
11 dn 0.070357 0.999999
12 up 0.071336 0.999999
12 dn 0.070357 0.999999
13 up 0.114684 0.999623
13 dn 0.113923 0.999660
14 up 0.114684 0.999623
14 dn 0.113923 0.999660
15 up 0.175097 0.416875
15 dn 0.173256 0.478718
16 up 0.176738 0.363803
16 dn 0.174862 0.424639
17 up 0.178716 0.304049
17 dn 0.176702 0.364934
18 up 0.181297 0.235190
18 dn 0.179235 0.289315
19 up 0.328622 0.000000
19 dn 0.327812 0.000000
20 up 0.329252 0.000000
20 dn 0.327830 0.000000
#k = 10, k = ( 0.500000, 0.500000, 0.500000)
1 up -3.026738 1.000000
1 dn -3.028267 1.000000
2 up -3.024665 1.000000
2 dn -3.026094 1.000000
3 up -1.773733 1.000000
3 dn -1.775374 1.000000
4 up -1.773733 1.000000
4 dn -1.775374 1.000000
5 up -1.773733 1.000000
5 dn -1.775374 1.000000
6 up -1.771325 1.000000
6 dn -1.773003 1.000000
7 up -1.771325 1.000000
7 dn -1.773003 1.000000
8 up -1.771325 1.000000
8 dn -1.773003 1.000000
9 up 0.074972 0.999998
9 dn 0.074102 0.999998
10 up 0.074972 0.999998
10 dn 0.074102 0.999998
11 up 0.074972 0.999998
11 dn 0.074102 0.999998
12 up 0.076300 0.999998
12 dn 0.075412 0.999998
13 up 0.076300 0.999998
13 dn 0.075412 0.999998
14 up 0.076300 0.999998
14 dn 0.075412 0.999998
15 up 0.179429 0.283927
15 dn 0.177411 0.342875
16 up 0.179429 0.283927
16 dn 0.177411 0.342875
17 up 0.182015 0.218085
17 dn 0.179949 0.269763
18 up 0.182015 0.218085
18 dn 0.179949 0.269763
19 up 0.487879 0.000000
19 dn 0.487321 0.000000
20 up 0.488565 0.000000
20 dn 0.487864 0.000000
Fermi energy = 0.172630 H
Energy [H]:
Total = -236.27715430
Free = -236.30701638
-----------
Ion-ion = -156.02437845
Eigenvalues = -31.90150319
Hartree = 56.04285579
Int[n*v_xc] = -32.16054666
Exchange = -22.31018981
Correlation = -2.15877372
vanderWaals = 0.00000000
Delta XC = 0.00000000
Entropy = 4.06294336
-TS = -0.02986209
Kinetic = 102.54345983
External = -214.37225754
Non-local = -74.81764552
Total Magnetic Moment:
mz = -0.150342
Local Magnetic Moments (sphere radius [b] = 2.348):
Ion mz
1 Fe -0.004309
2 Fe -0.146108
Convergence:
abs_dens = 4.96820247E-03 ( 1.00000000E-02)
rel_dens = 1.55256327E-04 ( 1.00000000E-02)
abs_ev = 1.02096090E-03 ( 0.00000000E+00) [H]
rel_ev = 3.20035360E-05 ( 0.00000000E+00)
Forces on the ions [H/b]
Ion x y z
1 Fe -0.000000 -0.000000 0.000001
2 Fe -0.000000 -0.000002 0.000000
----------------------------------------------------------
Max abs force 0.000000 0.000002 0.000001
Total force -0.000001 -0.000002 0.000001
Total torque -0.000005 0.000002 0.000004
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