new Fe test for devel version

test/examples/newFe/exec/parser.log

+# 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

+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

+# 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/convergence

+#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

+ # 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

+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