diff --git a/parser/parser-siesta/main.py b/parser/parser-siesta/main.py
index b7cb512391fc4f7ae0cd6bd4bff440cd053b0727..e3b973b97c100adf3aa53e61f5cbec9ff032ab0c 100644
--- a/parser/parser-siesta/main.py
+++ b/parser/parser-siesta/main.py
@@ -48,10 +48,16 @@ def get_input_metadata(inputvars_file, use_new_format):
 
     varset = set(varlist)
 
+    lower_vars = {}
+    for var in varlist:
+        lower_vars[var.lower()] = var
+
     def addvar(tokens):
         name = tokens[0]
         val = ' '.join(tokens[1:])
-        if name in varset:
+        name = name.lower()
+        if name in lower_vars:
+            name = lower_vars[name]
             inputvars[name] = val
 
     currentblock = None
@@ -119,12 +125,12 @@ class SiestaContext(object):
         self.files = None  # Dict of files
         self.blocks = None  # Dict of input blocks (coords, cell, etc.)
 
-        self._is_last_configuration = False  # XXX
         self.data = {}
         self.special_input_vars = {}
 
         self.system_meta = {}
         self.section_refs = {}  # {name: gindex, ...}
+        self.simulation_type = None
 
     def adhoc_format_new(self, parser):
         assert self.format is None
@@ -156,51 +162,57 @@ class SiestaContext(object):
             # what else?  We already get force/stress/positions from stdout.
         if self.format == 'new':
             inplogfiles = glob('%s/fdf-*.log' % dirname)
+            assert len(inplogfiles) == 1
             if inplogfiles:
                 inplogfiles.sort()
-                files['inputlog'] = inplogfiles[-1]
+                files['inputlog'] = inplogfiles[0]
         else:
             assert self.format == 'old', self.format
             files['inputlog'] = os.path.join(dirname, 'out.fdf')
         self.files = files
 
+    def adhoc_set_simulation_type(self, parser):
+        line = parser.fIn.readline()
+
+        if self.simulation_type is not None:
+            return
+
+        line = line.strip()
+
+        if line.startswith('Single-point'):
+            self.simulation_type = 'singlepoint'
+        elif 'opt' in line or 'move' in line:
+            self.simulation_type = 'optimization'
+        else:
+            raise ValueError('Todo: recognize simulation type "%s"' % line)
+
     def startedParsing(self, fname, parser):
         self.fname = fname
         path = os.path.abspath(fname)
         self.dirname, _ = os.path.split(path)
         #self.parser = parser
 
-    def onClose_x_siesta_section_xc_authors(self, backend, gindex, section):
-        authors = section['x_siesta_xc_authors']
-        if authors is None:
-            raise ValueError('XC authors not found!')
+    #def onClose_x_siesta_section_xc_authors(self, backend, gindex, section):
 
-        assert len(authors) == 1
-        authors = authors[0]
+    def onClose_section_frame_sequence(self, backend, gindex, section):
+        backend.addValue('frame_sequence_to_sampling_ref',
+                         self.section_refs['sampling_method'])
 
-        mapping = {'CA': ('LDA_X', 'LDA_C_PZ'),
-                   'PZ': ('LDA_X', 'LDA_C_PZ'),
-                   'PW92': ('LDA_X', 'LDA_C_PW'),
-                   #'PW91': '',
-                   'PBE': ('GGA_X_PBE', 'GGA_C_PBE'),
-                   'revPBE': ('GGA_X_PBE_R', 'GGA_C_PBE'),
-                   'RPBE': ('GGA_X_RPBE', 'GGA_C_PBE'),
-                   #'WC': ('GGA_X_WC', ),
-                   # Siesta does not mention which correlation is used with
-                   # the WC functional.  Is it just the PBE one?
-                   'AM05': ('GGA_X_AM05', 'GGA_C_AM05'),
-                   'PBEsol': ('GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'),
-                   'BLYP': ('GGA_X_B88 + GGA_C_LYP')}
-        xc = mapping.get(authors)
+    def onOpen_section_sampling_method(self, backend, gindex, section):
+        self.section_refs['sampling_method'] = gindex
 
-        if xc is None:
-            raise ValueError('XC functional %s unsupported by parser'
-                             % authors)
+    def onOpen_section_frame_sequence(self, backend, gindex, section):
+        self.section_refs['frame_sequence'] = gindex
 
-        for funcname in xc:
-            gid = backend.openSection('section_XC_functionals')
-            backend.addValue('XC_functional_name', funcname)
-            backend.closeSection('section_XC_functionals', gid)
+    def onClose_section_sampling_method(self, backend, gindex, section):
+        simtype = self.simulation_type
+        assert simtype is not None
+        if simtype == 'optimization':
+            backend.addValue('sampling_method', 'geometry_optimization')
+        elif simtype == 'singlepoint':
+            pass
+        else:
+            raise ValueError('XXX: %s' % simtype)
 
     def onClose_section_eigenvalues(self, backend, gindex, section):
         self.read_eigenvalues(backend)
@@ -208,6 +220,18 @@ class SiestaContext(object):
     def onOpen_section_method(self, backend, gindex, section):
         self.section_refs['method'] = gindex
 
+    def onClose_section_method(self, backend, gindex, section):
+        temp = self.special_input_vars['ElectronicTemperature']
+        temp, unit = temp.split()
+        assert unit == 'Ry'  # Siesta always converts to Ry here I think
+        temp = float(temp)
+        temp = convert_unit(temp, 'rydberg')
+        backend.addValue('smearing_width', temp)
+
+        #simtype = self.special_input_vars['MD.TypeOfRun']
+        #print('SIMTYPE', simtype)
+        #sdfsdf
+
     def onOpen_section_system(self, backend, gindex, section):
         self.section_refs['system'] = gindex
 
@@ -308,7 +332,7 @@ class SiestaContext(object):
     def onClose_x_siesta_section_input(self, backend, gindex, section):
         inputvars_file = self.files.get('inputlog')
         if inputvars_file is None:
-            return
+            raise ValueError('no input logfile!')
 
         inputvars, blocks = get_input_metadata(inputvars_file,
                                                self.format == 'new')
@@ -317,11 +341,44 @@ class SiestaContext(object):
 
         for special_name in ['LatticeConstant',
                              'AtomicCoordinatesFormat',
-                             'AtomicCoordinatesFormatOut']:
+                             'AtomicCoordinatesFormatOut',
+                             'ElectronicTemperature']:
             self.special_input_vars[special_name] = inputvars.get(special_name)
 
         self.blocks = blocks
 
+        authors = section['x_siesta_xc_authors']
+        if authors is None:
+            raise ValueError('XC authors not found!')
+
+        assert len(authors) == 1
+        authors = authors[0]
+
+        # XXX Case sensitive?
+        mapping = {'CA': ('LDA_X', 'LDA_C_PZ'),
+                   'PZ': ('LDA_X', 'LDA_C_PZ'),
+                   'PW92': ('LDA_X', 'LDA_C_PW'),
+                   #'PW91': '',
+                   'PBE': ('GGA_X_PBE', 'GGA_C_PBE'),
+                   'revPBE': ('GGA_X_PBE_R', 'GGA_C_PBE'),
+                   'RPBE': ('GGA_X_RPBE', 'GGA_C_PBE'),
+                   #'WC': ('GGA_X_WC', ),
+                   # Siesta does not mention which correlation is used with
+                   # the WC functional.  Is it just the PBE one?
+                   'AM05': ('GGA_X_AM05', 'GGA_C_AM05'),
+                   'PBEsol': ('GGA_X_PBE_SOL', 'GGA_C_PBE_SOL'),
+                   'BLYP': ('GGA_X_B88 + GGA_C_LYP')}
+        xc = mapping.get(authors)
+
+        if xc is None:
+            raise ValueError('XC functional %s unsupported by parser'
+                             % authors)
+
+        for funcname in xc:
+            gid = backend.openSection('section_XC_functionals')
+            backend.addValue('XC_functional_name', funcname)
+            backend.closeSection('section_XC_functionals', gid)
+
     def read_eigenvalues(self, backend):
         eigfile = self.files.get('EIG')
         if eigfile is None:
@@ -448,35 +505,47 @@ def get_header_matcher():
     return m
 
 
+def anycase(string):
+    tokens = []
+    for letter in list(string):
+        if letter.isalpha():
+            tokens.append('[%s%s]' % (letter.upper(),
+                                      letter.lower()))
+        else:
+            tokens.append(letter)
+    return ''.join(tokens)
+
 welcome_pattern = r'\s*\*\s*WELCOME TO SIESTA\s*\*'
 
 def get_input_matcher():
     m = SM(welcome_pattern,
            name='welcome',
-           sections=['section_method'],
+           sections=['section_method', 'x_siesta_section_input'],
+           fixedStartValues={'electronic_structure_method': 'DFT',
+                             'smearing_kind': 'fermi'},
            subFlags=SM.SubFlags.Unordered,
            subMatchers=[
                SM(r'NumberOfAtoms\s*(?P<number_of_atoms>\d+)',
                   name='natoms'),
                context.multi_sm('block_species_label',
-                                r'%block ChemicalSpeciesLabel',
+                                anycase(r'%block ChemicalSpeciesLabel'),
                                 r'\s*\d+\s*\d+\s*(\S+)',
                             conflict='keep'),
                context.multi_sm('block_coords_and_species',
-                                r'%block AtomicCoordinatesAndAtomicSpecies',
+                                anycase(r'%block AtomicCoordinatesAndAtomicSpecies'),
                                 r'\s*(\S+)\s*(\S+)\s*(\S+)\s*(\d+)'),
                context.multi_sm('block_lattice_vectors',
-                                r'%block LatticeVectors',
+                                anycase(r'%block LatticeVectors'),
                                 r'(?!%)\s*(\S+)\s*(\S+)\s*(\S+)'),
-               SM(r'xc.authors\s*(?P<x_siesta_xc_authors>\S+)',
+               SM(r'%s\s*(?P<x_siesta_xc_authors>\S+)' % anycase('xc\.authors'),
                   name='xc authors',
-                  fixedStartValues={'x_siesta_xc_authors': 'CA'},
-                  sections=['section_method', 'x_siesta_section_xc_authors']),
+                  fixedStartValues={'x_siesta_xc_authors': 'CA'}),
+               #SM(r'MD.TypeOfRun\s*(?P<x_siesta_typeofrun>\S+)',
+               #   fixedStartValues={'x_siesta_typeofrun': 'none'}),
                SM(r'reinit: System Name:\s*(?P<system_name>.+)',
                   name='sysname'),
                SM(r'reinit: System Label:\s*(?P<x_siesta_system_label>\S+)',
                   name='syslabel', forwardMatch=True,
-                  sections=['x_siesta_section_input'],
                   adHoc=context.adhoc_set_label),
                context.multi_sm('coords_and_species',
                                 r'siesta: Atomic coordinates \(Bohr\) and species',
@@ -495,6 +564,8 @@ step_pattern = r'\s*(Single-point calculation|Begin[^=]+=\s*\d+)'
 def get_step_matcher():
     m = SM(step_pattern,
            name='step',
+           forwardMatch=True,
+           adHoc=context.adhoc_set_simulation_type,
            sections=['section_single_configuration_calculation'],
            subFlags=SM.SubFlags.Unordered,
            subMatchers=[
@@ -547,7 +618,7 @@ mainFileDescription = SM(
            forwardMatch=True,
            repeats=True,
            required=True,
-           sections=['section_system'],
+           sections=['section_system', 'section_frame_sequence', 'section_sampling_method'],
            subMatchers=[
                get_input_matcher(),
                get_step_matcher(),
diff --git a/test/examples/Al-slab/fdf-95205.log b/test/examples/Al-slab/fdf-95205.log
deleted file mode 100644
index 31f63136ed58fa2dcc0db61100b4c6ecf65f27ad..0000000000000000000000000000000000000000
--- a/test/examples/Al-slab/fdf-95205.log
+++ /dev/null
@@ -1,504 +0,0 @@
-SystemName     Al_slab                                                                         
-SystemLabel     Al_slab                                                                         
-XML.Write              T     # default value
-XML.AbortOnErrors              F     # default value
-XML.AbortOnWarnings              F     # default value
-timer_report_threshold          0.000000000         # default value
-UseTreeTimer              F     # default value
-alloc_report_level         0     # default value
-alloc_report_threshold          0.000000000         # default value
-xc.functional     LDA                                                                             
-xc.authors     CA                                                                              
-MM.Cutoff          30.00000000     Bohr     # default value
-MM.UnitsEnergy     eV     # default value
-MM.UnitsDistance     Ang     # default value
-WriteIonPlotFiles              F     # default value
-Atom.Debug.KB.Generation              F     # default value
-KB.New.Reference.Orbitals              F     # default value
-user-basis              F     # default value
-user-basis-netcdf              F     # default value
-ReparametrizePseudos              F     # default value
-Restricted.Radial.Grid              T     # default value
-Rmax.Radial.Grid          0.000000000         # default value
-PAO.BasisSize     standard            # default value
-PAO.BasisType     split          # default value
-PAO.SoftDefault              F     # default value
-PAO.SoftInnerRadius         0.9000000000         # default value
-PAO.SoftPotential          40.00000000         # default value
-PAO.SplitNorm         0.1500000000         # default value
-PAO.SplitNormH         -1.000000000         # default value
-Number_of_species              1
-%block Chemical_species_label
-  1 13 Al
-%endblock Chemical_species_label
-%block PAO.Basis
- Al          3                    # Species label, number of l-shells
-  n=3   0   2                         # n, l, Nzeta
-    5.859      4.513
-    1.000      1.000
-  n=3   1   2                         # n, l, Nzeta
-    6.809      5.09
-    1.000      1.000
-  n=3   2   1                         # n, l, Nzeta
-    5.176
-    1.000
-%endblock PAO.Basis
-FilterCutoff          0.000000000     Ry     # default value
-FilterTol          0.000000000     Ry     # default value
-KB.Rmax          6.000000000     Bohr     # default value
-PAO.EnergyShift         0.2000000000E-01 Ry     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.OldStylePolorbs              T     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-Vna.Filter              F     # default value
-PAO.BasisType     split          # default value
-Atom-Setup-Only              F     # default value
-UseStructFile              F     # default value
-MD.UseStructFile              F     # default value
-LatticeConstant          1.889726878           Bohr
-# above item originally: LatticeConstant          1.000000000     Ang       
-%block LatticeVectors
-%block LatticeVectors
- 4.457602528   0.0   0.0
- 0.0   3.152000000    0.0
- 0.0  0.0    30
-AtomicCoordinatesFormat     Ang                                                                             
-NumberOfAtoms             12
-ZM.UnitsLength     Bohr           # default value
-ZM.UnitsAngle     rad            # default value
-ZM.ForceTolLength         0.1555740000E-02 Ry/Bohr     # default value
-ZM.ForceTolAngle         0.3565490000E-02 Ry/rad     # default value
-ZM.MaxDisplLength         0.2000000000     Bohr     # default value
-ZM.MaxDisplAngle         0.3000000000E-02 rad     # default value
-ZM.CalcAllForces              F     # default value
-%block AtomicCoordinatesAndAtomicSpecies
-  2.228801000     3.152000000    0.0    1
-  4.457606000     1.576024000    0.0    1
-  1.485868000     1.576024000    2.414  1
-  3.714668000     3.152000000    2.414  1
-  2.971741000     1.576024000    4.828  1
-  5.200541000     3.152000000    4.828  1
-   2.228801000     3.152000000   7.242  1
-  4.457606000     1.576024000    7.242  1
-  1.485868000     1.576024000    9.656  1
-  3.714668000     3.152000000    9.656  1
-  2.971741000     1.576024000    12.07  1
-  5.200541000     3.152000000    12.07  1
-UseSaveData              F     # default value
-MD.UseSaveXV              F     # default value
-MD.UseSaveZM              F     # default value
-WriteCoorInitial              T     # default value
-MD.TypeOfRun     none     # default value
-MaxBondDistance          6.000000000     Bohr     # default value
-Output-Structure-Only              F     # default value
-WriteCoorXmol              F     # default value
-SpinPolarized              F     # default value
-NonCollinearSpin              F     # default value
-HSetupOnly              F     # default value
-LongOutput              F     # default value
-WriteDenchar              F     # default value
-WriteMullikenPop         0     # default value
-WriteHirshfeldPop              F     # default value
-WriteVoronoiPop              F     # default value
-PartialChargesAtEveryGeometry              F     # default value
-PartialChargesAtEveryScfStep              F     # default value
-MeshCutoff          400.0000000             Ry
-# above item originally: MeshCutoff          400.0000000     Ry        
-NetCharge          0.000000000         # default value
-MinSCFIterations         0     # default value
-MaxSCFIterations          10000
-SCFMustConverge              F     # default value
-MixHamiltonian              F     # default value
-TS.MixH              F     # default value
-MixCharge              F     # default value
-Compat-pre-v4-DM-H              F     # default value
-SCF.MixAfterConvergence              F     # default value
-SCF.Recompute-H-After-Scf              F     # default value
-DM.NumberPulay              5
-DM.NumberBroyden         0     # default value
-DM.FIRE.Mixing              F     # default value
-DM.MixSCF1              F     # default value
-DM.PulayOnFile              F     # default value
-DM.Pulay.Avoid.First.After.Kick              F     # default value
-DM.MixingWeight         0.1000000000E-02
-DM.OccupancyTolerance         0.1000000000E-11     # default value
-DM.NumberKick         0     # default value
-DM.KickMixingWeight         0.5000000000         # default value
-DM.Tolerance         0.1000000000E-03
-DM.RequireEnergyConvergence              F     # default value
-DM.EnergyTolerance         0.7349806700E-06 Ry     # default value
-DM.RequireHarrisConvergence              F     # default value
-DM.HarrisTolerance         0.7349806700E-06 Ry     # default value
-MonitorForcesInSCF              F     # default value
-UseSaveData              F     # default value
-DM.UseSaveDM              T
-NeglNonOverlapInt              F     # default value
-SolutionMethod     diagon                                                                          
-Diag.DivideAndConquer              T     # default value
-Diag.Memory          1.000000000         # default value
-ElectronicTemperature         0.1900069269E-02         Ry
-# above item originally: ElectronicTemperature          300.0000000     K         
-FixSpin              F     # default value
-ON.MaxNumIter      1000     # default value
-ON.etol         0.1000000000E-07     # default value
-ON.eta          0.000000000     Ry     # default value
-ON.eta_alpha          0.000000000     Ry     # default value
-ON.eta_beta          0.000000000     Ry     # default value
-On.RcLWF          9.500000000     Bohr     # default value
-ON.UseSaveLWF              F     # default value
-ON.functional     kim     # default value
-ON.ChemicalPotentialUse              F     # default value
-ON.ChemicalPotential              F     # default value
-ON.ChemicalPotentialRc          9.500000000     Bohr     # default value
-ON.ChemicalPotentialTemperature         0.5000000000E-01 Ry     # default value
-ON.ChemicalPotentialOrder       100     # default value
-MD.VariableCell              F     # default value
-compat-pre-v4-dynamics              F     # default value
-MD.TypeOfRun     cg     # default value
-MD.UseSaveCG              F     # default value
-Optim.Broyden              F     # default value
-MD.NumCGsteps         0     # default value
-MD.MaxCGDispl         0.2000000000     Bohr     # default value
-MD.MaxForceTol         0.1555740000E-02 Ry/Bohr     # default value
-MD.MaxStressTol         0.6797730000E-04 Ry/Bohr**3     # default value
-MD.InitialTimeStep         1     # default value
-MD.FinalTimeStep         1     # default value
-MD.LengthTimeStep          1.000000000     fs     # default value
-MD.Quench              F     # default value
-MD.FireQuench              F     # default value
-MD.InitialTemperature          0.000000000     K     # default value
-MD.TargetTemperature          0.000000000     K     # default value
-MD.TargetPressure          0.000000000     Ry/Bohr**3     # default value
-MD.NoseMass          100.0000000     Ry*fs**2     # default value
-MD.ParrinelloRahmanMass          100.0000000     Ry*fs**2     # default value
-MD.AnnealOption     TemperatureAndPressure     # default value
-MD.TauRelax          100.0000000     fs     # default value
-MD.BulkModulus         0.6797730000E-02 Ry/Bohr**3     # default value
-MD.FCDispl         0.4000000000E-01 Bohr     # default value
-MD.FCfirst         1     # default value
-MD.FClast        12     # default value
-UseSpatialDecomposition              F     # default value
-UseDomainDecomposition              F     # default value
-Harris_functional              F     # default value
-WriteKpoints              F     # default value
-WriteForces              F     # default value
-WriteDM              T     # default value
-WriteDM.NetCDF              F     # default value
-WriteDM.History.NetCDF              F     # default value
-WriteDMHS.NetCDF              F     # default value
-WriteDMHS.History.NetCDF              F     # default value
-SCF.Read.Charge.NetCDF              F     # default value
-SCF.Read.Deformation.Charge.NetCDF              F     # default value
-SaveInitialChargeDensity              F     # default value
-UseNewDiagk              F     # default value
-WriteBands              F     # default value
-WriteKbands              F     # default value
-WriteEigenvalues              F     # default value
-WriteCoorStep              F     # default value
-WriteMDhistory              F     # default value
-WriteMDXmol              T     # default value
-UseSaveData              F     # default value
-SaveHS              F     # default value
-FixAuxiliaryCell              F     # default value
-NaiveAuxiliaryCell              F     # default value
-ReInitialiseDM              T     # default value
-DM.AllowReuse              T     # default value
-DM.AllowExtrapolation              T     # default value
-DM.NormalizationTolerance         0.1000000000E-04     # default value
-DM.NormalizeDuringSCF              T     # default value
-MullikenInSCF              F     # default value
-WarningMinimumAtomicDistance          1.000000000     Bohr     # default value
-BornCharge              F     # default value
-ChangeKgridInMD              F     # default value
-Diag.ParallelOverK              F     # default value
-MD.RelaxCellOnly              F     # default value
-MD.RemoveIntraMolecularPressure              F     # default value
-COOP.Write              F     # default value
-SaveRho              F     # default value
-SaveDeltaRho              F     # default value
-SaveRhoXC              F     # default value
-SaveElectrostaticPotential              F     # default value
-SaveNeutralAtomPotential              F     # default value
-SaveTotalPotential              F     # default value
-SaveIonicCharge              F     # default value
-SaveBaderCharge              F     # default value
-SaveTotalCharge              F     # default value
-Siesta2Wannier90.WriteMmn              F     # default value
-Siesta2Wannier90.WriteUnk              F     # default value
-Siesta2Wannier90.WriteAmn              F     # default value
-Siesta2Wannier90.WriteEig              F     # default value
-Siesta2Wannier90.NumberOfBandsUp         0     # default value
-Siesta2Wannier90.NumberOfBandsDown         0     # default value
-Siesta2Wannier90.NumberOfBands         0     # default value
-RcSpatial          0.000000000     Bohr     # default value
-ProcessorGridX         1     # default value
-ProcessorGridY         1     # default value
-ProcessorGridZ         1     # default value
-processorY         2     # default value
-blocksize        20     # default value
-NumberOfEigenStates       156     # default value
-TimeReversalSymmetryForKpoints              T     # default value
-%block kgrid_Monkhorst_Pack
-   8   0   0     0.0
-   0   8   0     0.0
-   0   0   1     0.0
-LongOutput              F     # default value
-WriteWaveFunctions              F     # default value
-ForceAuxCell              F     # default value
-AtomicCoordinatesFormat     Ang                                                                             
-AtomCoorFormatOut     Ang                        # default value
-LatticeConstant          1.889726878           Bohr
-# above item originally: LatticeConstant          1.000000000     Ang       
-DM.FormattedFiles              F     # default value
-DM.FormattedInput              F     # default value
-DM.FormattedOutput              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-MeshSubDivisions         2     # default value
-LatticeConstant          1.889726878           Bohr
-# above item originally: LatticeConstant          1.000000000     Ang       
-%block LatticeVectors
-%block LatticeVectors
- 4.457602528   0.0   0.0
- 0.0   3.152000000    0.0
- 0.0  0.0    30
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-DirectPhi              F     # default value
-SimulateDoping              F     # default value
-SlabDipoleCorrection              F     # default value
-Diag.ParallelOverK              F     # default value
-LatticeConstant          1.889726878           Bohr
-# above item originally: LatticeConstant          1.000000000     Ang       
-%block LatticeVectors
-%block LatticeVectors
- 4.457602528   0.0   0.0
- 0.0   3.152000000    0.0
- 0.0  0.0    30
-Diag.AllInOne              F     # default value
-Diag.DivideAndConquer              T     # default value
-Diag.NoExpert              F     # default value
-Diag.PreRotate              F     # default value
-Diag.Use2D              T     # default value
-SingleExcitation              F     # default value
-OccupationFunction     FD     # default value
-OccupationFunction     FD     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
diff --git a/test/examples/H2O-relax/fdf-47305.log b/test/examples/H2O-relax/fdf-47305.log
deleted file mode 100644
index 8744e577dde97aaf017325ca9eeff342705752b4..0000000000000000000000000000000000000000
--- a/test/examples/H2O-relax/fdf-47305.log
+++ /dev/null
@@ -1,426 +0,0 @@
-SystemName     Water molecule                                                                  
-SystemLabel     h2o                                                                             
-XML.Write              T     # default value
-XML.AbortOnErrors              F     # default value
-XML.AbortOnWarnings              F     # default value
-timer_report_threshold          0.000000000         # default value
-UseTreeTimer              F     # default value
-alloc_report_level         0     # default value
-alloc_report_threshold          0.000000000         # default value
-xc.functional     GGA                                                                             
-xc.authors     PBE                                                                             
-MM.Cutoff          30.00000000     Bohr     # default value
-MM.UnitsEnergy     eV     # default value
-MM.UnitsDistance     Ang     # default value
-WriteIonPlotFiles              F     # default value
-Atom.Debug.KB.Generation              F     # default value
-KB.New.Reference.Orbitals              F     # default value
-user-basis              F     # default value
-user-basis-netcdf              F     # default value
-ReparametrizePseudos              F     # default value
-Restricted.Radial.Grid              T     # default value
-Rmax.Radial.Grid          0.000000000         # default value
-PAO.BasisSize     standard            # default value
-PAO.BasisType     split          # default value
-PAO.SoftDefault              F     # default value
-PAO.SoftInnerRadius         0.9000000000         # default value
-PAO.SoftPotential          40.00000000         # default value
-PAO.SplitNorm         0.1500000000         # default value
-PAO.SplitNormH         -1.000000000         # default value
-Number_of_species              2
-%block Chemical_species_label
-  1  8  O      # Species index, atomic number, species label
-  2  1  H
-%endblock Chemical_species_label
-FilterCutoff          0.000000000     Ry     # default value
-FilterTol          0.000000000     Ry     # default value
-KB.Rmax          6.000000000     Bohr     # default value
-PAO.EnergyShift         0.2000000000E-01 Ry     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-PAO.Keep.Findp.Bug              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.OldStylePolorbs              T     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-Vna.Filter              F     # default value
-FilterCutoff          0.000000000     Ry     # default value
-FilterTol          0.000000000     Ry     # default value
-KB.Rmax          6.000000000     Bohr     # default value
-PAO.EnergyShift         0.2000000000E-01 Ry     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.OldStylePolorbs              T     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-Vna.Filter              F     # default value
-PAO.BasisType     split          # default value
-Atom-Setup-Only              F     # default value
-UseStructFile              F     # default value
-MD.UseStructFile              F     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-AtomicCoordinatesFormat     Ang                                                                             
-NumberOfAtoms              3
-ZM.UnitsLength     Bohr           # default value
-ZM.UnitsAngle     rad            # default value
-ZM.ForceTolLength         0.1555740000E-02 Ry/Bohr     # default value
-ZM.ForceTolAngle         0.3565490000E-02 Ry/rad     # default value
-ZM.MaxDisplLength         0.2000000000     Bohr     # default value
-ZM.MaxDisplAngle         0.3000000000E-02 rad     # default value
-ZM.CalcAllForces              F     # default value
-%block AtomicCoordinatesAndAtomicSpecies
-  0.000  0.000  0.000  1
-  0.757  0.600  0.000  2
- -0.757  0.600  0.000  2
-UseSaveData              F     # default value
-MD.UseSaveXV              F     # default value
-MD.UseSaveZM              F     # default value
-WriteCoorInitial              T     # default value
-MD.TypeOfRun     none     # default value
-NetCharge          0.000000000         # default value
-MaxBondDistance          6.000000000     Bohr     # default value
-Output-Structure-Only              F     # default value
-WriteCoorXmol              F     # default value
-SpinPolarized              F     # default value
-NonCollinearSpin              F     # default value
-HSetupOnly              F     # default value
-LongOutput              F     # default value
-WriteDenchar              F     # default value
-WriteMullikenPop         0     # default value
-WriteHirshfeldPop              F     # default value
-WriteVoronoiPop              F     # default value
-PartialChargesAtEveryGeometry              F     # default value
-PartialChargesAtEveryScfStep              F     # default value
-MeshCutoff          100.0000000     Ry     # default value
-NetCharge          0.000000000         # default value
-MinSCFIterations         0     # default value
-MaxSCFIterations        50     # default value
-SCFMustConverge              F     # default value
-MixHamiltonian              F     # default value
-TS.MixH              F     # default value
-MixCharge              F     # default value
-Compat-pre-v4-DM-H              F     # default value
-SCF.MixAfterConvergence              F     # default value
-SCF.Recompute-H-After-Scf              F     # default value
-DM.NumberPulay         0     # default value
-DM.NumberBroyden         0     # default value
-DM.FIRE.Mixing              F     # default value
-DM.MixSCF1              F     # default value
-DM.PulayOnFile              F     # default value
-DM.Pulay.Avoid.First.After.Kick              F     # default value
-DM.MixingWeight         0.2500000000         # default value
-DM.OccupancyTolerance         0.1000000000E-11     # default value
-DM.NumberKick         0     # default value
-DM.KickMixingWeight         0.5000000000         # default value
-DM.Tolerance         0.1000000000E-03     # default value
-DM.RequireEnergyConvergence              F     # default value
-DM.EnergyTolerance         0.7349806700E-06 Ry     # default value
-DM.RequireHarrisConvergence              F     # default value
-DM.HarrisTolerance         0.7349806700E-06 Ry     # default value
-MonitorForcesInSCF              F     # default value
-UseSaveData              F     # default value
-DM.UseSaveDM              F     # default value
-NeglNonOverlapInt              F     # default value
-SolutionMethod     diagon     # default value
-Diag.DivideAndConquer              T     # default value
-Diag.Memory          1.000000000         # default value
-ElectronicTemperature         0.1900000000E-02 Ry     # default value
-FixSpin              F     # default value
-ON.MaxNumIter      1000     # default value
-ON.etol         0.1000000000E-07     # default value
-ON.eta          0.000000000     Ry     # default value
-ON.eta_alpha          0.000000000     Ry     # default value
-ON.eta_beta          0.000000000     Ry     # default value
-On.RcLWF          9.500000000     Bohr     # default value
-ON.UseSaveLWF              F     # default value
-ON.functional     kim     # default value
-ON.ChemicalPotentialUse              F     # default value
-ON.ChemicalPotential              F     # default value
-ON.ChemicalPotentialRc          9.500000000     Bohr     # default value
-ON.ChemicalPotentialTemperature         0.5000000000E-01 Ry     # default value
-ON.ChemicalPotentialOrder       100     # default value
-MD.VariableCell              F
-compat-pre-v4-dynamics              F     # default value
-MD.TypeOfRun     cg     # default value
-MD.UseSaveCG              F     # default value
-Optim.Broyden              F     # default value
-MD.NumCGsteps            100
-MD.MaxCGDispl         0.2000000000     Bohr     # default value
-MD.MaxForceTol         0.1555739508E-02    Ry/Bohr
-# above item originally: MD.MaxForceTol         0.4000000000E-01 eV/Ang    
-MD.MaxStressTol         0.6797730000E-04 Ry/Bohr**3     # default value
-MD.InitialTimeStep         1     # default value
-MD.FinalTimeStep         1     # default value
-MD.LengthTimeStep          1.000000000     fs     # default value
-MD.Quench              F     # default value
-MD.FireQuench              F     # default value
-MD.InitialTemperature          0.000000000     K     # default value
-MD.TargetTemperature          0.000000000     K     # default value
-MD.TargetPressure          0.000000000     Ry/Bohr**3     # default value
-MD.NoseMass          100.0000000     Ry*fs**2     # default value
-MD.ParrinelloRahmanMass          100.0000000     Ry*fs**2     # default value
-MD.AnnealOption     TemperatureAndPressure     # default value
-MD.TauRelax          100.0000000     fs     # default value
-MD.BulkModulus         0.6797730000E-02 Ry/Bohr**3     # default value
-MD.FCDispl         0.4000000000E-01 Bohr     # default value
-MD.FCfirst         1     # default value
-MD.FClast         3     # default value
-UseSpatialDecomposition              F     # default value
-UseDomainDecomposition              F     # default value
-Harris_functional              F     # default value
-WriteKpoints              F     # default value
-WriteForces              T
-WriteDM              T     # default value
-WriteDM.NetCDF              F     # default value
-WriteDM.History.NetCDF              F     # default value
-WriteDMHS.NetCDF              F     # default value
-WriteDMHS.History.NetCDF              F     # default value
-SCF.Read.Charge.NetCDF              F     # default value
-SCF.Read.Deformation.Charge.NetCDF              F     # default value
-SaveInitialChargeDensity              F     # default value
-UseNewDiagk              F     # default value
-WriteBands              F     # default value
-WriteKbands              F     # default value
-WriteEigenvalues              F     # default value
-WriteCoorStep              F     # default value
-WriteMDhistory              F     # default value
-WriteMDXmol              T     # default value
-UseSaveData              F     # default value
-SaveHS              F     # default value
-FixAuxiliaryCell              F     # default value
-NaiveAuxiliaryCell              F     # default value
-ReInitialiseDM              T     # default value
-DM.AllowReuse              T     # default value
-DM.AllowExtrapolation              T     # default value
-DM.NormalizationTolerance         0.1000000000E-04     # default value
-DM.NormalizeDuringSCF              T     # default value
-MullikenInSCF              F     # default value
-WarningMinimumAtomicDistance          1.000000000     Bohr     # default value
-BornCharge              F     # default value
-ChangeKgridInMD              F     # default value
-Diag.ParallelOverK              F     # default value
-MD.RelaxCellOnly              F     # default value
-MD.RemoveIntraMolecularPressure              F     # default value
-COOP.Write              F     # default value
-SaveRho              F     # default value
-SaveDeltaRho              F     # default value
-SaveRhoXC              F     # default value
-SaveElectrostaticPotential              F     # default value
-SaveNeutralAtomPotential              F     # default value
-SaveTotalPotential              F     # default value
-SaveIonicCharge              F     # default value
-SaveBaderCharge              F     # default value
-SaveTotalCharge              F     # default value
-Siesta2Wannier90.WriteMmn              F     # default value
-Siesta2Wannier90.WriteUnk              F     # default value
-Siesta2Wannier90.WriteAmn              F     # default value
-Siesta2Wannier90.WriteEig              F     # default value
-Siesta2Wannier90.NumberOfBandsUp         0     # default value
-Siesta2Wannier90.NumberOfBandsDown         0     # default value
-Siesta2Wannier90.NumberOfBands         0     # default value
-RcSpatial          0.000000000     Bohr     # default value
-ProcessorGridX         1     # default value
-ProcessorGridY         1     # default value
-ProcessorGridZ         1     # default value
-processorY         1     # default value
-blocksize        12     # default value
-NumberOfEigenStates        23     # default value
-TimeReversalSymmetryForKpoints              T     # default value
-kgrid_cutoff          0.000000000     Bohr     # default value
-LongOutput              F     # default value
-WriteWaveFunctions              F     # default value
-ForceAuxCell              F     # default value
-AtomicCoordinatesFormat     Ang                                                                             
-AtomCoorFormatOut     Ang                        # default value
-LatticeConstant          0.000000000     Bohr     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-MeshSubDivisions         2     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-DirectPhi              F     # default value
-SimulateDoping              F     # default value
-Diag.ParallelOverK              F     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-Diag.AllInOne              F     # default value
-Diag.DivideAndConquer              T     # default value
-Diag.NoExpert              F     # default value
-Diag.PreRotate              F     # default value
-Diag.Use2D              T     # default value
-SingleExcitation              F     # default value
-OccupationFunction     FD     # default value
-OccupationFunction     FD     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.FormattedFiles              F     # default value
-DM.FormattedInput              F     # default value
-DM.FormattedOutput              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-WriteCoorXmol              F     # default value
-WriteCoorCerius              F     # default value
-BasisPressure         0.2000000000     GPa     # default value
-OpticalCalculation              F     # default value
diff --git a/test/examples/H2O-relax/fdf-55244.log b/test/examples/H2O-relax/fdf-55244.log
deleted file mode 100644
index 1f96dd030421c0466c58ae73ee384b7df063f7c5..0000000000000000000000000000000000000000
--- a/test/examples/H2O-relax/fdf-55244.log
+++ /dev/null
@@ -1,426 +0,0 @@
-SystemName     Water molecule                                                                  
-SystemLabel     h2o                                                                             
-XML.Write              T     # default value
-XML.AbortOnErrors              F     # default value
-XML.AbortOnWarnings              F     # default value
-timer_report_threshold          0.000000000         # default value
-UseTreeTimer              F     # default value
-alloc_report_level         0     # default value
-alloc_report_threshold          0.000000000         # default value
-xc.functional     GGA                                                                             
-xc.authors     PBE                                                                             
-MM.Cutoff          30.00000000     Bohr     # default value
-MM.UnitsEnergy     eV     # default value
-MM.UnitsDistance     Ang     # default value
-WriteIonPlotFiles              F     # default value
-Atom.Debug.KB.Generation              F     # default value
-KB.New.Reference.Orbitals              F     # default value
-user-basis              F     # default value
-user-basis-netcdf              F     # default value
-ReparametrizePseudos              F     # default value
-Restricted.Radial.Grid              T     # default value
-Rmax.Radial.Grid          0.000000000         # default value
-PAO.BasisSize     standard            # default value
-PAO.BasisType     split          # default value
-PAO.SoftDefault              F     # default value
-PAO.SoftInnerRadius         0.9000000000         # default value
-PAO.SoftPotential          40.00000000         # default value
-PAO.SplitNorm         0.1500000000         # default value
-PAO.SplitNormH         -1.000000000         # default value
-Number_of_species              2
-%block Chemical_species_label
-  1  8  O      # Species index, atomic number, species label
-  2  1  H
-%endblock Chemical_species_label
-FilterCutoff          0.000000000     Ry     # default value
-FilterTol          0.000000000     Ry     # default value
-KB.Rmax          6.000000000     Bohr     # default value
-PAO.EnergyShift         0.2000000000E-01 Ry     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-PAO.Keep.Findp.Bug              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.OldStylePolorbs              T     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-Vna.Filter              F     # default value
-FilterCutoff          0.000000000     Ry     # default value
-FilterTol          0.000000000     Ry     # default value
-KB.Rmax          6.000000000     Bohr     # default value
-PAO.EnergyShift         0.2000000000E-01 Ry     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-PAO.Filter              F     # default value
-PAO.OldStylePolorbs              T     # default value
-PAO.SplitTailNorm              F     # default value
-PAO.FixSplitTable              F     # default value
-PAO.NewSplitCode              F     # default value
-PAO.Filter              F     # default value
-Vna.Filter              F     # default value
-PAO.BasisType     split          # default value
-Atom-Setup-Only              F     # default value
-UseStructFile              F     # default value
-MD.UseStructFile              F     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-AtomicCoordinatesFormat     Ang                                                                             
-NumberOfAtoms              3
-ZM.UnitsLength     Bohr           # default value
-ZM.UnitsAngle     rad            # default value
-ZM.ForceTolLength         0.1555740000E-02 Ry/Bohr     # default value
-ZM.ForceTolAngle         0.3565490000E-02 Ry/rad     # default value
-ZM.MaxDisplLength         0.2000000000     Bohr     # default value
-ZM.MaxDisplAngle         0.3000000000E-02 rad     # default value
-ZM.CalcAllForces              F     # default value
-%block AtomicCoordinatesAndAtomicSpecies
-  0.000  0.000  0.000  1
-  0.757  0.600  0.000  2
- -0.757  0.600  0.000  2
-UseSaveData              F     # default value
-MD.UseSaveXV              F     # default value
-MD.UseSaveZM              F     # default value
-WriteCoorInitial              T     # default value
-MD.TypeOfRun     none     # default value
-NetCharge          0.000000000         # default value
-MaxBondDistance          6.000000000     Bohr     # default value
-Output-Structure-Only              F     # default value
-WriteCoorXmol              F     # default value
-SpinPolarized              F     # default value
-NonCollinearSpin              F     # default value
-HSetupOnly              F     # default value
-LongOutput              F     # default value
-WriteDenchar              F     # default value
-WriteMullikenPop         0     # default value
-WriteHirshfeldPop              F     # default value
-WriteVoronoiPop              F     # default value
-PartialChargesAtEveryGeometry              F     # default value
-PartialChargesAtEveryScfStep              F     # default value
-MeshCutoff          100.0000000     Ry     # default value
-NetCharge          0.000000000         # default value
-MinSCFIterations         0     # default value
-MaxSCFIterations        50     # default value
-SCFMustConverge              F     # default value
-MixHamiltonian              F     # default value
-TS.MixH              F     # default value
-MixCharge              F     # default value
-Compat-pre-v4-DM-H              F     # default value
-SCF.MixAfterConvergence              F     # default value
-SCF.Recompute-H-After-Scf              F     # default value
-DM.NumberPulay         0     # default value
-DM.NumberBroyden         0     # default value
-DM.FIRE.Mixing              F     # default value
-DM.MixSCF1              F     # default value
-DM.PulayOnFile              F     # default value
-DM.Pulay.Avoid.First.After.Kick              F     # default value
-DM.MixingWeight         0.2500000000         # default value
-DM.OccupancyTolerance         0.1000000000E-11     # default value
-DM.NumberKick         0     # default value
-DM.KickMixingWeight         0.5000000000         # default value
-DM.Tolerance         0.1000000000E-03     # default value
-DM.RequireEnergyConvergence              F     # default value
-DM.EnergyTolerance         0.7349806700E-06 Ry     # default value
-DM.RequireHarrisConvergence              F     # default value
-DM.HarrisTolerance         0.7349806700E-06 Ry     # default value
-MonitorForcesInSCF              F     # default value
-UseSaveData              F     # default value
-DM.UseSaveDM              F     # default value
-NeglNonOverlapInt              F     # default value
-SolutionMethod     diagon     # default value
-Diag.DivideAndConquer              T     # default value
-Diag.Memory          1.000000000         # default value
-ElectronicTemperature         0.1900000000E-02 Ry     # default value
-FixSpin              F     # default value
-ON.MaxNumIter      1000     # default value
-ON.etol         0.1000000000E-07     # default value
-ON.eta          0.000000000     Ry     # default value
-ON.eta_alpha          0.000000000     Ry     # default value
-ON.eta_beta          0.000000000     Ry     # default value
-On.RcLWF          9.500000000     Bohr     # default value
-ON.UseSaveLWF              F     # default value
-ON.functional     kim     # default value
-ON.ChemicalPotentialUse              F     # default value
-ON.ChemicalPotential              F     # default value
-ON.ChemicalPotentialRc          9.500000000     Bohr     # default value
-ON.ChemicalPotentialTemperature         0.5000000000E-01 Ry     # default value
-ON.ChemicalPotentialOrder       100     # default value
-MD.VariableCell              F
-compat-pre-v4-dynamics              F     # default value
-MD.TypeOfRun     cg     # default value
-MD.UseSaveCG              F     # default value
-Optim.Broyden              F     # default value
-MD.NumCGsteps            100
-MD.MaxCGDispl         0.2000000000     Bohr     # default value
-MD.MaxForceTol         0.1555739508E-02    Ry/Bohr
-# above item originally: MD.MaxForceTol         0.4000000000E-01 eV/Ang    
-MD.MaxStressTol         0.6797730000E-04 Ry/Bohr**3     # default value
-MD.InitialTimeStep         1     # default value
-MD.FinalTimeStep         1     # default value
-MD.LengthTimeStep          1.000000000     fs     # default value
-MD.Quench              F     # default value
-MD.FireQuench              F     # default value
-MD.InitialTemperature          0.000000000     K     # default value
-MD.TargetTemperature          0.000000000     K     # default value
-MD.TargetPressure          0.000000000     Ry/Bohr**3     # default value
-MD.NoseMass          100.0000000     Ry*fs**2     # default value
-MD.ParrinelloRahmanMass          100.0000000     Ry*fs**2     # default value
-MD.AnnealOption     TemperatureAndPressure     # default value
-MD.TauRelax          100.0000000     fs     # default value
-MD.BulkModulus         0.6797730000E-02 Ry/Bohr**3     # default value
-MD.FCDispl         0.4000000000E-01 Bohr     # default value
-MD.FCfirst         1     # default value
-MD.FClast         3     # default value
-UseSpatialDecomposition              F     # default value
-UseDomainDecomposition              F     # default value
-Harris_functional              F     # default value
-WriteKpoints              F     # default value
-WriteForces              F     # default value
-WriteDM              T     # default value
-WriteDM.NetCDF              F     # default value
-WriteDM.History.NetCDF              F     # default value
-WriteDMHS.NetCDF              F     # default value
-WriteDMHS.History.NetCDF              F     # default value
-SCF.Read.Charge.NetCDF              F     # default value
-SCF.Read.Deformation.Charge.NetCDF              F     # default value
-SaveInitialChargeDensity              F     # default value
-UseNewDiagk              F     # default value
-WriteBands              F     # default value
-WriteKbands              F     # default value
-WriteEigenvalues              F     # default value
-WriteCoorStep              F     # default value
-WriteMDhistory              F     # default value
-WriteMDXmol              T     # default value
-UseSaveData              F     # default value
-SaveHS              F     # default value
-FixAuxiliaryCell              F     # default value
-NaiveAuxiliaryCell              F     # default value
-ReInitialiseDM              T     # default value
-DM.AllowReuse              T     # default value
-DM.AllowExtrapolation              T     # default value
-DM.NormalizationTolerance         0.1000000000E-04     # default value
-DM.NormalizeDuringSCF              T     # default value
-MullikenInSCF              F     # default value
-WarningMinimumAtomicDistance          1.000000000     Bohr     # default value
-BornCharge              F     # default value
-ChangeKgridInMD              F     # default value
-Diag.ParallelOverK              F     # default value
-MD.RelaxCellOnly              F     # default value
-MD.RemoveIntraMolecularPressure              F     # default value
-COOP.Write              F     # default value
-SaveRho              F     # default value
-SaveDeltaRho              F     # default value
-SaveRhoXC              F     # default value
-SaveElectrostaticPotential              F     # default value
-SaveNeutralAtomPotential              F     # default value
-SaveTotalPotential              F     # default value
-SaveIonicCharge              F     # default value
-SaveBaderCharge              F     # default value
-SaveTotalCharge              F     # default value
-Siesta2Wannier90.WriteMmn              F     # default value
-Siesta2Wannier90.WriteUnk              F     # default value
-Siesta2Wannier90.WriteAmn              F     # default value
-Siesta2Wannier90.WriteEig              F     # default value
-Siesta2Wannier90.NumberOfBandsUp         0     # default value
-Siesta2Wannier90.NumberOfBandsDown         0     # default value
-Siesta2Wannier90.NumberOfBands         0     # default value
-RcSpatial          0.000000000     Bohr     # default value
-ProcessorGridX         1     # default value
-ProcessorGridY         1     # default value
-ProcessorGridZ         1     # default value
-processorY         1     # default value
-blocksize        12     # default value
-NumberOfEigenStates        23     # default value
-TimeReversalSymmetryForKpoints              T     # default value
-kgrid_cutoff          0.000000000     Bohr     # default value
-LongOutput              F     # default value
-WriteWaveFunctions              F     # default value
-ForceAuxCell              F     # default value
-AtomicCoordinatesFormat     Ang                                                                             
-AtomCoorFormatOut     Ang                        # default value
-LatticeConstant          0.000000000     Bohr     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-MeshSubDivisions         2     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-DirectPhi              F     # default value
-SimulateDoping              F     # default value
-Diag.ParallelOverK              F     # default value
-LatticeConstant          0.000000000     Bohr     # default value
-Diag.AllInOne              F     # default value
-Diag.DivideAndConquer              T     # default value
-Diag.NoExpert              F     # default value
-Diag.PreRotate              F     # default value
-Diag.Use2D              T     # default value
-SingleExcitation              F     # default value
-OccupationFunction     FD     # default value
-OccupationFunction     FD     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.FormattedFiles              F     # default value
-DM.FormattedInput              F     # default value
-DM.FormattedOutput              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-DM.AllowExtrapolation              F     # default value
-SCF.Pulay.Damping         -1.000000000         # default value
-SCF.MixingWeightAfterPulay         0.5000000000         # default value
-SCF.PulayMinimumHistory         2     # default value
-SCF.PulayDmaxRegion          1000.000000         # default value
-SCF.LinearMixingAfterPulay              F     # default value
-SCF.Pulay.UseSVD              F     # default value
-SCF.Pulay.DebugSVD              T     # default value
-SCF.Pulay.RcondSVD         0.1000000000E-07     # default value
-PROCS_PER_NODE         4     # default value
-PROCS_PER_NODE         4     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-SCF.Want.Variational.EKS              F     # default value
-WriteCoorXmol              F     # default value
-WriteCoorCerius              F     # default value
-BasisPressure         0.2000000000     GPa     # default value
-OpticalCalculation              F     # default value