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    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
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.18251261
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.17871627
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.18201467
+
+     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       0.17974383
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.17438940
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.18387450
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.16321847
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.19962876
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.18458717
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.18251271
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.18129713
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.18201467
+
+     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       0.19520982
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.21427837
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.20233270
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.20660381
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.21185996
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.27376498
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.21943648
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.32862154
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.48787869
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.51667337
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.34647209
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.36051177
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.43255260
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.20876470
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.21351613
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.27391439
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.21943655
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.32925220
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.48856496
+
diff --git a/test/examples/newFe/static/bands-gp-2.dat b/test/examples/newFe/static/bands-gp-2.dat
new file mode 100644
index 0000000..dde7607
--- /dev/null
+++ b/test/examples/newFe/static/bands-gp-2.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      -3.03016775
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -3.02951929
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -3.02907652
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -3.02877713
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -3.02860547
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -3.02851998
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -3.02843543
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -3.02843446
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -3.02835085
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -3.02826720
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -3.02519562
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -3.02568157
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -3.02595752
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -3.02608888
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -3.02643282
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -3.02634717
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -3.02626247
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -3.02626148
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -3.02617772
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -3.02609393
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.77761613
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.77727776
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.77957148
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.77775667
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77577669
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.77919452
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.77909736
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.78152294
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.77941363
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77537377
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.77761613
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.77610167
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.77503214
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.77775667
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77341377
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.77892618
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.77883055
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.78152294
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.77941363
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77537377
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.77761613
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.77610167
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.77496318
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.77674004
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77341377
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.77331805
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.77439378
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.77322229
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.77429977
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77537377
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.76713101
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.76969216
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.77185817
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.76987800
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77340816
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.77094200
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.77202080
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.77084588
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.77192644
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77300349
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.76713101
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.76849784
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.76939768
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.76880896
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77103809
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.76882529
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.76872578
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.76715482
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.76911389
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77300349
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -1.76713101
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -1.76849784
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -1.76714517
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -1.76880896
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000      -1.77103809
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000      -1.76855340
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000      -1.76845549
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000      -1.76715482
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000      -1.76911389
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000      -1.77300349
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000      -0.14046158
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000      -0.09581308
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000      -0.05725868
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000      -0.02002497
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.00524764
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.01499080
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.03869168
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.01067263
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.03984368
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07410154
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.02342033
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.03662698
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.04358048
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.06762384
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.00576658
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.01511071
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.03906122
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.01081630
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.04036962
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07410154
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.02342033
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.04382318
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.06268911
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.06762384
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.09387017
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.09432189
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.07511051
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.07477107
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.07035687
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07410154
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.11641453
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.11676086
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.09476607
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.08460870
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.09595702
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.09454721
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.07529865
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.07477107
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.07035687
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07541228
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.11641453
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.11676086
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.10778377
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.08632565
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.13041274
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.10001096
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.09375194
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.16877933
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.11392296
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07541228
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.11641453
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.12922546
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.12921805
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.08632565
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.13041274
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.10121261
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.09477467
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.16990875
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.11392296
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.07541228
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.16970528
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.14775128
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.15229270
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.16977072
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.13220953
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.15658037
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.16469442
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.17599525
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.17325597
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.17741108
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.16970528
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.17352663
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.16167172
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.16977075
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.13220953
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.15679797
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.16552062
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.17852429
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.17486249
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.17741108
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.20790982
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.17352663
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.16227016
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.18248822
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.16001043
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.19804077
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.18085674
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.18224420
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.17670185
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.17994911
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.20790982
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.17772587
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.17238291
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.18248825
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.16200411
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.19836409
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.18274364
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.18224427
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.17923536
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.17994911
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.20790982
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.19394826
+     0.28962704    0.28962704    0.00000000    0.25000000    0.25000000    0.00000000       0.21298250
+     0.28962704    0.28962704    0.28962704    0.25000000    0.25000000    0.25000000       0.20115690
+     0.57925409    0.00000000    0.00000000    0.50000000    0.00000000    0.00000000       0.20489034
+     0.57925409    0.28962704    0.00000000    0.50000000    0.25000000    0.00000000       0.21035035
+     0.57925409    0.28962704    0.28962704    0.50000000    0.25000000    0.25000000       0.27269006
+     0.57925409    0.57925409    0.00000000    0.50000000    0.50000000    0.00000000       0.21813124
+     0.57925409    0.57925409    0.28962704    0.50000000    0.50000000    0.25000000       0.32781168
+     0.57925409    0.57925409    0.57925409    0.50000000    0.50000000    0.50000000       0.48732067
+
+     0.00000000    0.00000000    0.00000000    0.00000000    0.00000000    0.00000000       0.51637661
+     0.28962704    0.00000000    0.00000000    0.25000000    0.00000000    0.00000000       0.34569364
+     0.28962704    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
-- 
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