From d00298d6011a13ac95b4ac26f299b93d724b590e Mon Sep 17 00:00:00 2001 From: Ask Hjorth Larsen <asklarsen@gmail.com> Date: Mon, 12 Feb 2018 14:22:37 +0100 Subject: [PATCH] new Fe test for devel version --- test/examples/newFe/exec/parser.log | 177 ++++++ test/examples/newFe/inp | 34 ++ test/examples/newFe/static/bands-efermi.dat | 4 + test/examples/newFe/static/bands-gp-1.dat | 221 ++++++++ test/examples/newFe/static/bands-gp-2.dat | 221 ++++++++ test/examples/newFe/static/convergence | 10 + test/examples/newFe/static/forces | 3 + test/examples/newFe/static/forces.xsf | 9 + test/examples/newFe/static/info | 576 ++++++++++++++++++++ 9 files changed, 1255 insertions(+) create mode 100644 test/examples/newFe/exec/parser.log create mode 100644 test/examples/newFe/inp create mode 100644 test/examples/newFe/static/bands-efermi.dat create mode 100644 test/examples/newFe/static/bands-gp-1.dat create mode 100644 test/examples/newFe/static/bands-gp-2.dat create mode 100644 test/examples/newFe/static/convergence create mode 100644 test/examples/newFe/static/forces create mode 100644 test/examples/newFe/static/forces.xsf create mode 100644 test/examples/newFe/static/info diff --git a/test/examples/newFe/exec/parser.log b/test/examples/newFe/exec/parser.log new file mode 100644 index 0000000..a492e0f --- /dev/null +++ b/test/examples/newFe/exec/parser.log @@ -0,0 +1,177 @@ +# 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 diff --git a/test/examples/newFe/inp b/test/examples/newFe/inp new file mode 100644 index 0000000..9ff83d1 --- /dev/null +++ b/test/examples/newFe/inp @@ -0,0 +1,34 @@ +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 +% diff --git a/test/examples/newFe/static/bands-efermi.dat b/test/examples/newFe/static/bands-efermi.dat new file mode 100644 index 0000000..e2c3459 --- /dev/null +++ b/test/examples/newFe/static/bands-efermi.dat @@ -0,0 +1,4 @@ +# 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 diff --git a/test/examples/newFe/static/bands-gp-1.dat b/test/examples/newFe/static/bands-gp-1.dat new file mode 100644 index 0000000..6f28f9e --- /dev/null +++ b/test/examples/newFe/static/bands-gp-1.dat @@ -0,0 +1,221 @@ +# 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 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0.28962704 0.00000000 0.25000000 0.25000000 0.00000000 0.35967570 + 0.28962704 0.28962704 0.28962704 0.25000000 0.25000000 0.25000000 0.43174669 + 0.57925409 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.20700493 + 0.57925409 0.28962704 0.00000000 0.50000000 0.25000000 0.00000000 0.21195377 + 0.57925409 0.28962704 0.28962704 0.50000000 0.25000000 0.25000000 0.27282985 + 0.57925409 0.57925409 0.00000000 0.50000000 0.50000000 0.00000000 0.21813125 + 0.57925409 0.57925409 0.28962704 0.50000000 0.50000000 0.25000000 0.32782956 + 0.57925409 0.57925409 0.57925409 0.50000000 0.50000000 0.50000000 0.48786414 + diff --git a/test/examples/newFe/static/convergence b/test/examples/newFe/static/convergence new file mode 100644 index 0000000..cdcfdbd --- /dev/null +++ b/test/examples/newFe/static/convergence @@ -0,0 +1,10 @@ +#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 diff --git a/test/examples/newFe/static/forces b/test/examples/newFe/static/forces new file mode 100644 index 0000000..af9089a --- /dev/null +++ b/test/examples/newFe/static/forces @@ -0,0 +1,3 @@ + # 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 diff --git a/test/examples/newFe/static/forces.xsf b/test/examples/newFe/static/forces.xsf new file mode 100644 index 0000000..cdbcaaf --- /dev/null +++ b/test/examples/newFe/static/forces.xsf @@ -0,0 +1,9 @@ +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 diff --git a/test/examples/newFe/static/info b/test/examples/newFe/static/info new file mode 100644 index 0000000..d1a33d5 --- /dev/null +++ b/test/examples/newFe/static/info @@ -0,0 +1,576 @@ + +******************************** 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 -- GitLab