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- Committer: Alberto Garcia
- Date: 2004-11-25 18:49:43 UTC
- Revision ID: Arch-1:siesta@uam.es--2004%siesta-devel--reference--0.11--patch-1
Siesta 0.11 -- imported from CVS
Import from cvs using date instead of siesta-0-11-release tag, since
the Pseudo structure was not properly integrated at that time and
did not get the tag.
Import from cvs using date instead of siesta-0-11-release tag, since
the Pseudo structure was not properly integrated at that time and
did not get the tag.
- files added:
- Docs/release.notes_0.11
- Examples/Fe
- Examples/Fe/Out
- Examples/SiH
- Examples/SiH/Out
- Util/Contour
- Util/Denchar
- Util/Denchar/Docs
- Util/Denchar/Examples
- Util/Denchar/Src
- Util/Vibra/Docs
- Util/Vibra/Examples
- Util/Vibra/Vibra/Sys
- Util/sies2arc
- files removed:
- Docs/Log.Messages
- Examples/Si64
- Examples/Si64/Out
- files renamed:
- Src/atom.h => Src/Include/atom.h
- Src/dhscf.h => Src/Include/dhscf.h
- Src/diagon.h => Src/Include/diagon.h
- Src/matel.h => Src/Include/matel.h
- Src/ordern.h => Src/Include/ordern.h
- Src/ranger.h => Src/Include/ranger.h
- Src/siesta.h => Src/Include/siesta.h
- files modified:
- Docs/CHANGES
added
removed
Examples/H2O/OrderN/h2o.out
1
1
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2
prdate: PROGRAM = siesta, SYSTEM = cefeo.fmc.uam.es
3
prdate: DATE = Fri Mar 13 13:29:27 MET 1998
3
prdate: DATE = Mon Apr 19 18:09:28 MET DST 1999
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4
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SIESTA Version 0.8.44 (Mar 13, 1998, 13:30:00)
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redata: ***********************
8
redata: * WELCOME TO SIESTA *
9
redata: ***********************
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redata: *********************** Dump of input data file ***********************
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SIESTA Version 0.11 (Apr 20, 1999, 12:00:00)
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***********************
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* WELCOME TO SIESTA *
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***********************
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redata: ****************** Dump of input data file ****************************
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SystemName Water molecule, using order-N method
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SystemLabel h2o
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NumberOfAtoms 3
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1 8 O # Species index, atomic number, species label
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2 1 H
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%endblock ChemicalSpeciesLabel
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AtomicCoordinatesFormat NotScaledCartesianAng
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AtomicCoordinatesFormat Ang
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%block AtomicCoordinatesAndAtomicSpecies
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0.000 0.000 0.000 1
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23
0.757 0.586 0.000 2
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-0.757 0.586 0.000 2
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%endblock AtomicCoordinatesAndAtomicSpecies
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SolutionMethod ordern
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redata: ************************ End of input data file ************************
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redata: ************************************************************************
31
redata: SIMULATION PARAMETERS
32
redata:
33
redata: The following are some of the parameters of the simulation.
34
redata: A complete list of the parameters used, including defect values,
35
redata: can be found in file out.fdf
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redata:
37
redata: System Name = Water molecule, using order-N method
38
redata: System Label = h2o
27
redata: ****************** End of input data file *****************************
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redata: ****************** Simulation parameters ******************************
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redata:
31
redata: The following are some of the parameters of the simulation.
32
redata: A complete list of the parameters used, including defect values,
33
redata: can be found in file out.fdf
34
redata:
35
redata: -----------------------------------------------------------------------
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redata: System Name: Water molecule, using order-N method
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redata: -----------------------------------------------------------------------
38
redata: System Label = h2o
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redata: Long output = F
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redata: Number of Atoms = 3
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redata: Number of Atomic Species = 2
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redata: Write minimum siesta.h dimensions = F
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redata: Write Mulliken Pop. = NO
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redata: label for specie 1 O
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redata: label for specie 2 H
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redata:
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redata: WARNING: No valid lattice constant specified
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redata: WARNING: Cell will be generated automatically
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redata:
49
redata: Spin Polarization = 1
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redata: Write minimum siesta dimensions = F
43
redata: Dump information for DENCHAR = F
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redata: Write Mulliken Pop. = NO
45
redata: Number of spin components = 1
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redata: Mesh Cutoff = 50.0000 Ry
47
redata: Net charge of the system = 0.0000 |e|
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redata: Max. number of SCF Iter = 50
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49
redata: Mixing is linear
53
redata: Write Pulay info on disk? = F
50
redata: Mix DM in first SCF step ? = F
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redata: Write Pulay info on disk = F
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redata: New DM Mixing Weight = 0.2500
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redata: No kicks to SCF
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redata: DM Mixing Weight for Kicks = 0.5000
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redata: DM Tolerance for SCF = 0.000100
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redata: Use continuation files for DM = F
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redata: Neglect nonoverlap interactions = F
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redata: Method of Calculation = Order-N
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redata: Method of Calculation = Order-N
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redata: Maximum number of iterations = 1000
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redata: Relative tolerance = 0.10D-07
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redata: Eta (Fermi level parameter) = 0.0000 Ry
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redata: Radius of LWFs = 9.50 Bohr
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redata: Use continuation files for LWF = F
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redata: Method to build LWFs = kim
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redata: Dynamics option = Verlet MD run
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redata: Radius of LWFs = 9.5000 Bohr
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redata: Use continuation files for LWF = F
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redata: Method to build LWFs = kim
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redata: Dynamics option = Verlet MD run
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redata: Initial MD time step = 1
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redata: Final MD time step = 1
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redata: Length of MD time step = 1.0000 fs
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redata: Length of MD time step = 1.0000 fs
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redata: Initial Temperature of MD run = 0.0000 K
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redata: Perform a MD quench = F
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recoor: Atomic-coordinates input format = Cartesian coordinates
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recoor: (in Angstroms)
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recoor: Atomic coordinates (Bohr) and species
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recoor: 1 0.00000 0.00000 0.00000 1
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recoor: 2 1.43052 1.10738 0.00000 2
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recoor: 3 -1.43052 1.10738 0.00000 2
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redata: ************************************************************************
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ATOM: ************************************************************************
82
ATOM: Called for O (Z = 8)
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ATOM: Pseudopotential generation method:
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ATOM: ATM3 Troullier-Martins
87
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ATOM: Valence configuration (pseudopotential generation):
89
2s 2.00 r
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4.00 r= 1
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0 r= 1.14
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r= 1.14/
93
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ATOM: Exchange-correlation functional:
95
ATOM: Ceperley-Alder
96
97
ATOM: 99.0% of the norm of Vloc inside 34.126 Ry
98
ATOM: 99.9% of the norm of Vloc inside 77.774 Ry
99
72
recoor: Atomic-coordinates input format = Cartesian coordinates
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recoor: (in Angstroms)
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redata: ***********************************************************************
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siesta: Atomic coordinates (Bohr) and species
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siesta: 0.00000 0.00000 0.00000 1 1
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siesta: 1.43052 1.10738 0.00000 2 2
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siesta: -1.43052 1.10738 0.00000 2 3
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initatom: Reading input for the pseudopotentials and atomic orbitals
82
rechemsp: Read atomic number and label for species 1 as 8 O
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rechemsp: Read atomic number and label for species 2 as 1 H
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ATOM: *************************************************************************
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ATOM: CALLED FOR O (Z = 8)
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read_vps: Pseudopotential generation method:
90
read_vps: ATM3 Troullier-Martins
91
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read_vps: Valence configuration (pseudopotential generation):
93
2s( 2.00)
94
2p( 4.00)
95
3d( 0.00)
96
4f( 0.00)
97
98
xc_check: Exchange-correlation functional:
99
xc_check: Ceperley-Alder
100
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VLOCAL1: 99.0% of the norm of Vloc inside 34.126 Ry
102
VLOCAL1: 99.9% of the norm of Vloc inside 77.774 Ry
100
103
ATOM: Maximum radius for local-pseudopot. charge 1.37759
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ATOM: No ghost state for L = 0
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ATOM: No ghost state for L = 1
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ATOM: No ghost state for L = 2
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ATOM: No ghost state for L = 3
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GHOST: No ghost state for L = 0
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GHOST: No ghost state for L = 1
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GHOST: No ghost state for L = 2
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GHOST: No ghost state for L = 3
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108
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ATOM: Kleinman-Bylander projectors:
109
KBgen: Kleinman-Bylander projectors:
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l= 0 rc= 1.294105 el= -1.742414 kbcos= 9.135903
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111
l= 1 rc= 1.294105 el= -0.676589 kbcos= -8.124878
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l= 2 rc= 1.448233 el= 0.002386 kbcos= -2.039267
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l= 3 rc= 1.561052 el= 0.003508 kbcos= -0.799329
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ATOM: Total number of KB projectors: 16
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ATOM: Sankey-type orbitals:
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ATOM: Selected multiple-zeta basis: split
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ATOM: Orbitals with angular momentum L= 0
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ATOM: PAO cut-off radius determinated from an
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ATOM: energy shift= 0.020000 Ry
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115
KBgen: Total number of Kleinman-Bylander projectors: 16
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ATOM: -------------------------------------------------------------------------
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ATOM: SANKEY-TYPE ORBITALS:
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ATOM: Selected multiple-zeta basis: split
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SPLIT: Orbitals with angular momentum L= 0
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SPLIT: PAO cut-off radius determinated from an
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SPLIT: energy shift= 0.020000 Ry
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121
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izeta = 1
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lambda = 1.000000
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potential(screened) = -3.917818
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potential(ionic) = -12.476310
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141
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ATOM: Orbitals with angular momentum L= 1
142
SPLIT: Orbitals with angular momentum L= 1
138
143
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ATOM: PAO cut-off radius determinated from an
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ATOM: energy shift= 0.020000 Ry
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SPLIT: PAO cut-off radius determinated from an
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SPLIT: energy shift= 0.020000 Ry
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146
142
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izeta = 1
143
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lambda = 1.000000
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149
rc = 3.937239
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energy = -0.658841
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kinetic = 5.005986
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potential(screened) = -5.664826
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potential(screened) = -5.664827
148
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potential(ionic) = -13.452360
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150
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izeta = 2
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potential(screened) = -7.897525
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161
potential(ionic) = -16.611418
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162
158
ATOM: Orbitals with angular momentum L= 2
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izeta= 1 Perturbative polarization orbital
163
POLgen: Perturbative polarization orbital with L= 2
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164
162
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izeta = 1
163
lambda = 1.000000
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rc = 3.937239
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energy = 2.471848
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168
kinetic = 4.716729
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potential(ionic) = -8.529842
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ATOM: Total number of Sankey-type orbitals: 13
170
172
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ATOM: Valence configuration(local Pseudopot. screening):
173
atm_pop: Valence configuration(local Pseudopot. screening):
172
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2s( 2.00)
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2p( 4.00)
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3d( 0.00)
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177
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ATOM: Cut-off radius for vlocal: 3.937239
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ATOM: ************************************************************************
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ATOM: Called for H (Z = 1)
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180
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ATOM: Pseudopotential generation method:
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ATOM: ATM3 Troullier-Martins
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ATOM: Valence configuration (pseudopotential generation):
185
1s 1.00 r
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0.00 r= 1
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0 r= 1.25
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189
ATOM: Exchange-correlation functional:
190
ATOM: Ceperley-Alder
191
192
ATOM: 99.0% of the norm of Vloc inside 28.493 Ry
193
ATOM: 99.9% of the norm of Vloc inside 64.935 Ry
194
178
Vna: Cut-off radius for the neutral-atom potential: 3.937239
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ATOM: *************************************************************************
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182
ATOM: CALLED FOR H (Z = 1)
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read_vps: Pseudopotential generation method:
185
read_vps: ATM3 Troullier-Martins
186
187
read_vps: Valence configuration (pseudopotential generation):
188
1s( 1.00)
189
2p( 0.00)
190
3d( 0.00)
191
192
xc_check: Exchange-correlation functional:
193
xc_check: Ceperley-Alder
194
195
VLOCAL1: 99.0% of the norm of Vloc inside 28.493 Ry
196
VLOCAL1: 99.9% of the norm of Vloc inside 64.935 Ry
195
197
ATOM: Maximum radius for local-pseudopot. charge 1.45251
196
ATOM: No ghost state for L = 0
197
ATOM: No ghost state for L = 1
198
ATOM: No ghost state for L = 2
198
GHOST: No ghost state for L = 0
199
GHOST: No ghost state for L = 1
200
GHOST: No ghost state for L = 2
199
201
200
ATOM: Kleinman-Bylander projectors:
202
KBgen: Kleinman-Bylander projectors:
201
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l= 0 rc= 1.364359 el= -0.467325 kbcos= -2.005361
202
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l= 1 rc= 1.434438 el= 0.001430 kbcos= -0.501708
203
205
l= 2 rc= 1.470814 el= 0.002365 kbcos= -0.190555
204
ATOM: Total number of KB projectors: 9
205
206
ATOM: Sankey-type orbitals:
207
ATOM: Selected multiple-zeta basis: split
208
209
ATOM: Orbitals with angular momentum L= 0
210
211
ATOM: PAO cut-off radius determinated from an
212
ATOM: energy shift= 0.020000 Ry
206
207
KBgen: Total number of Kleinman-Bylander projectors: 9
208
ATOM: -------------------------------------------------------------------------
209
210
ATOM: SANKEY-TYPE ORBITALS:
211
ATOM: Selected multiple-zeta basis: split
212
213
SPLIT: Orbitals with angular momentum L= 0
214
215
SPLIT: PAO cut-off radius determinated from an
216
SPLIT: energy shift= 0.020000 Ry
213
217
214
218
izeta = 1
215
219
lambda = 1.000000
227
231
potential(screened) = -1.841620
228
232
potential(ionic) = -2.413776
229
233
230
ATOM: Orbitals with angular momentum L= 1
231
232
izeta= 1 Perturbative polarization orbital
234
POLgen: Perturbative polarization orbital with L= 1
233
235
234
236
izeta = 1
235
lambda = 1.000000
236
237
rc = 4.828263
237
238
energy = 0.717182
238
kinetic = 1.396396
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kinetic = 1.396397
239
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potential(screened) = -0.679215
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241
potential(ionic) = -1.159582
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ATOM: Total number of Sankey-type orbitals: 5
242
243
243
ATOM: Valence configuration(local Pseudopot. screening):
244
atm_pop: Valence configuration(local Pseudopot. screening):
244
245
1s( 1.00)
245
246
2p( 0.00)
246
247
247
ATOM: Cut-off radius for vlocal: 4.828263
248
249
************************************************************************
250
251
ATOM: Basis sets have been generated automatically
252
ATOM: using the options:
253
ATOM: PAO.BasisSize dzp
254
ATOM: PAO.BasisType split
255
ATOM: PAO.EnergyShift 0.020000 Ry
256
ATOM: An alternative input to obtain the same basis set:
257
258
INPUT: ************************************************************************
259
PAO.BasisType split
260
PAO.EnergyShift 0.020000 Ry
261
PAO.SplitNorm 0.150000
262
PAO.PolarizationOrbitals true
263
PAO.SplitPolarizationOrbitals 1
264
%block PAO_basis_and_PS_lmax # Define Basis set
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266
1 8 2 3 # Index, Z, LmaxPAO, LmaxPS
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0 2 # l, Nzeta
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3.30509334104827 2.51038227137638 # rc(izeta=1,Nzeta)(Bohr)
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1.00000000000000 1.00000000000000 # scaleFactor(izeta=1,Nzeta)
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1 2 # l, Nzeta
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3.93723919457141 2.54196289048337 # rc(izeta=1,Nzeta)(Bohr)
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1.00000000000000 1.00000000000000 # scaleFactor(izeta=1,Nzeta)
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274
2 1 1 2 # Index, Z, LmaxPAO, LmaxPS
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0 2 # l, Nzeta
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4.82826286593361 3.85494677852031 # rc(izeta=1,Nzeta)(Bohr)
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1.00000000000000 1.00000000000000 # scaleFactor(izeta=1,Nzeta)
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%endblock PAO_basis_and_PS_lmax
279
ATOM: ************************************************************************
280
281
initatom: is,iz = 1 8
282
initatom: io,rcut,q = 1 3.305093 2.000000
283
initatom: io,rcut,q = 2 2.510382 0.000000
284
initatom: io,rcut,q = 3 3.937239 1.333333
285
initatom: io,rcut,q = 4 3.937239 1.333333
286
initatom: io,rcut,q = 5 3.937239 1.333333
287
initatom: io,rcut,q = 6 2.541963 0.000000
288
initatom: io,rcut,q = 7 2.541963 0.000000
289
initatom: io,rcut,q = 8 2.541963 0.000000
290
initatom: io,rcut,q = 9 3.937239 0.000000
291
initatom: io,rcut,q = 10 3.937239 0.000000
292
initatom: io,rcut,q = 11 3.937239 0.000000
293
initatom: io,rcut,q = 12 3.937239 0.000000
294
initatom: io,rcut,q = 13 3.937239 0.000000
295
initatom: io,rcut = 0 3.937239
296
initatom: io,rcut,eps = -1 1.294105 9.135903
297
initatom: io,rcut,eps = -2 1.294105 -8.124878
298
initatom: io,rcut,eps = -3 1.294105 -8.124878
299
initatom: io,rcut,eps = -4 1.294105 -8.124878
300
initatom: io,rcut,eps = -5 1.448233 -2.039267
301
initatom: io,rcut,eps = -6 1.448233 -2.039267
302
initatom: io,rcut,eps = -7 1.448233 -2.039267
303
initatom: io,rcut,eps = -8 1.448233 -2.039267
304
initatom: io,rcut,eps = -9 1.448233 -2.039267
305
initatom: io,rcut,eps = -10 1.561052 -0.799329
306
initatom: io,rcut,eps = -11 1.561052 -0.799329
307
initatom: io,rcut,eps = -12 1.561052 -0.799329
308
initatom: io,rcut,eps = -13 1.561052 -0.799329
309
initatom: io,rcut,eps = -14 1.561052 -0.799329
310
initatom: io,rcut,eps = -15 1.561052 -0.799329
311
initatom: io,rcut,eps = -16 1.561052 -0.799329
312
313
initatom: is,iz = 2 1
314
initatom: io,rcut,q = 1 4.828263 1.000000
315
initatom: io,rcut,q = 2 3.854947 0.000000
316
initatom: io,rcut,q = 3 4.828263 0.000000
317
initatom: io,rcut,q = 4 4.828263 0.000000
318
initatom: io,rcut,q = 5 4.828263 0.000000
319
initatom: io,rcut = 0 4.828263
320
initatom: io,rcut,eps = -1 1.364359 -2.005361
321
initatom: io,rcut,eps = -2 1.434438 -0.501708
322
initatom: io,rcut,eps = -3 1.434438 -0.501708
323
initatom: io,rcut,eps = -4 1.434438 -0.501708
324
initatom: io,rcut,eps = -5 1.470814 -0.190555
325
initatom: io,rcut,eps = -6 1.470814 -0.190555
326
initatom: io,rcut,eps = -7 1.470814 -0.190555
327
initatom: io,rcut,eps = -8 1.470814 -0.190555
328
initatom: io,rcut,eps = -9 1.470814 -0.190555
329
330
initatom: ia, is, iz, lasto, lastkb = 1 1 8 13 16
331
initatom: ia, is, iz, lasto, lastkb = 2 2 1 18 25
332
initatom: ia, is, iz, lasto, lastkb = 3 2 1 23 34
248
Vna: Cut-off radius for the neutral-atom potential: 4.828263
249
250
prinput: ************************* Basis input ********************************
251
252
PAO.BasisType split
253
254
%block ChemicalSpeciesLabel
255
1 8 O # Species index, atomic number, species label
256
2 1 H # Species index, atomic number, species label
257
%endblock ChemicalSpeciesLabel
258
259
%block PAO.Basis # Define Basis set
260
O 2 # Species label, number of l-shells
261
0 2 # l, Nzeta
262
3.305 2.510
263
1.000 1.000
264
1 2 P 1 # l, Nzeta, Polarization, NzetaPol
265
3.937 2.542
266
1.000 1.000
267
H 1 # Species label, number of l-shells
268
0 2 P 1 # l, Nzeta, Polarization, NzetaPol
269
4.828 3.855
270
1.000 1.000
271
%endblock PAO.Basis
272
273
prinput: **********************************************************************
274
ATOM: *************************************************************************
333
275
334
276
siesta: Automatic unit cell vectors (Ang):
335
277
siesta: 7.286412 0.000000 0.000000
342
284
siesta: Begin MD step = 1
343
285
siesta: ===============================
344
286
345
outcoor: Atomic coordinates (Ang):
346
0.00000000 0.00000000 0.00000000 1 O 1
347
0.75700000 0.58600000 0.00000000 2 H 2
348
-0.75700000 0.58600000 0.00000000 2 H 3
349
350
287
DHSCF: MESH = 32 x 30 x 24 = 23040
351
352
siesta: dhscf mesh cutoff = 50.384 Ry
353
ordern: enum = 8.00000000000000
354
ordern: ioptlwf 1
355
ITER = 1 GRAD = -234.450379 ENER = -1.653479
356
ITER = 2 GRAD = -19.302506 ENER = -3.070707
357
ITER = 3 GRAD = -5.425823 ENER = -3.482826
358
ITER = 4 GRAD = -11.367345 ENER = -3.842269
359
ITER = 5 GRAD = -7.649498 ENER = -4.128691
360
ITER = 6 GRAD = -1.912905 ENER = -4.287212
361
ITER = 7 GRAD = -1.921467 ENER = -4.343365
362
ITER = 8 GRAD = -0.678966 ENER = -4.376181
363
ITER = 9 GRAD = -0.279028 ENER = -4.394818
364
ITER = 10 GRAD = -0.139562 ENER = -4.404034
365
ITER = 11 GRAD = -0.375013 ENER = -4.409591
366
ITER = 12 GRAD = -0.146936 ENER = -4.419251
367
ITER = 13 GRAD = -0.153710 ENER = -4.426158
368
ITER = 14 GRAD = -0.137671 ENER = -4.431613
369
ITER = 15 GRAD = -0.182307 ENER = -4.435188
370
ITER = 16 GRAD = -0.107921 ENER = -4.440392
371
ITER = 17 GRAD = -0.300355 ENER = -4.448130
372
ITER = 18 GRAD = -0.156335 ENER = -4.459647
373
ITER = 19 GRAD = -0.161595 ENER = -4.465889
374
ITER = 20 GRAD = -0.163269 ENER = -4.469360
375
ITER = 21 GRAD = -0.122258 ENER = -4.475061
376
ITER = 22 GRAD = -0.121188 ENER = -4.480013
377
ITER = 23 GRAD = -0.067496 ENER = -4.484481
378
ITER = 24 GRAD = -0.051190 ENER = -4.486403
379
ITER = 25 GRAD = -0.076214 ENER = -4.488345
380
ITER = 26 GRAD = -0.021786 ENER = -4.489593
381
ITER = 27 GRAD = -0.022532 ENER = -4.490933
382
ITER = 28 GRAD = -0.037641 ENER = -4.492085
383
ITER = 29 GRAD = -0.029238 ENER = -4.493645
384
ITER = 30 GRAD = -0.040709 ENER = -4.494795
385
ITER = 31 GRAD = -0.036438 ENER = -4.495748
386
ITER = 32 GRAD = -0.021930 ENER = -4.496681
387
ITER = 33 GRAD = -0.024691 ENER = -4.498309
388
ITER = 34 GRAD = -0.038433 ENER = -4.499581
389
ITER = 35 GRAD = -0.020164 ENER = -4.500384
390
ITER = 36 GRAD = -0.018077 ENER = -4.500819
391
ITER = 37 GRAD = -0.012552 ENER = -4.501636
392
ITER = 38 GRAD = -0.009439 ENER = -4.502103
393
ITER = 39 GRAD = -0.013043 ENER = -4.502555
394
ITER = 40 GRAD = -0.010501 ENER = -4.502802
395
ITER = 41 GRAD = -0.006368 ENER = -4.503189
396
ITER = 42 GRAD = -0.009850 ENER = -4.503522
397
ITER = 43 GRAD = -0.010832 ENER = -4.503904
398
ITER = 44 GRAD = -0.019045 ENER = -4.504393
399
ITER = 45 GRAD = -0.009909 ENER = -4.504728
400
ITER = 46 GRAD = -0.009661 ENER = -4.505267
401
ITER = 47 GRAD = -0.003942 ENER = -4.505573
402
ITER = 48 GRAD = -0.004990 ENER = -4.505753
403
ITER = 49 GRAD = -0.004521 ENER = -4.505859
404
ITER = 50 GRAD = -0.004001 ENER = -4.506009
405
ITER = 51 GRAD = -0.001428 ENER = -4.506109
406
ITER = 52 GRAD = -0.001174 ENER = -4.506178
407
ITER = 53 GRAD = -0.001829 ENER = -4.506223
408
ITER = 54 GRAD = -0.002626 ENER = -4.506278
409
ITER = 55 GRAD = -0.000883 ENER = -4.506343
410
ITER = 56 GRAD = -0.001968 ENER = -4.506417
411
ITER = 57 GRAD = -0.001921 ENER = -4.506489
412
ITER = 58 GRAD = -0.002565 ENER = -4.506550
413
ITER = 59 GRAD = -0.001665 ENER = -4.506607
414
ITER = 60 GRAD = -0.001855 ENER = -4.506674
415
ITER = 61 GRAD = -0.001055 ENER = -4.506752
416
ITER = 62 GRAD = -0.001229 ENER = -4.506800
417
ITER = 63 GRAD = -0.000765 ENER = -4.506821
418
ITER = 64 GRAD = -0.000466 ENER = -4.506849
419
ITER = 65 GRAD = -0.000604 ENER = -4.506869
420
ITER = 66 GRAD = -0.000533 ENER = -4.506895
421
ITER = 67 GRAD = -0.000540 ENER = -4.506910
422
ITER = 68 GRAD = -0.000286 ENER = -4.506921
423
ITER = 69 GRAD = -0.000196 ENER = -4.506930
424
ITER = 70 GRAD = -0.000239 ENER = -4.506945
425
ITER = 71 GRAD = -0.000461 ENER = -4.506956
426
ITER = 72 GRAD = -0.000272 ENER = -4.506965
427
ITER = 73 GRAD = -0.000362 ENER = -4.506975
428
ITER = 74 GRAD = -0.000134 ENER = -4.506988
429
ITER = 75 GRAD = -0.000146 ENER = -4.506993
430
ITER = 76 GRAD = -0.000213 ENER = -4.506999
431
ITER = 77 GRAD = -0.000094 ENER = -4.507002
432
ITER = 78 GRAD = -0.000067 ENER = -4.507008
433
ITER = 79 GRAD = -0.000064 ENER = -4.507010
434
ITER = 80 GRAD = -0.000060 ENER = -4.507012
435
ITER = 81 GRAD = -0.000059 ENER = -4.507014
436
ITER = 82 GRAD = -0.000061 ENER = -4.507016
437
ITER = 83 GRAD = -0.000059 ENER = -4.507018
438
ITER = 84 GRAD = -0.000042 ENER = -4.507021
439
ITER = 85 GRAD = -0.000079 ENER = -4.507022
440
ITER = 86 GRAD = -0.000046 ENER = -4.507024
441
ITER = 87 GRAD = -0.000038 ENER = -4.507026
442
ITER = 88 GRAD = -0.000025 ENER = -4.507028
443
ITER = 89 GRAD = -0.000030 ENER = -4.507028
444
ITER = 90 GRAD = -0.000021 ENER = -4.507029
445
ITER = 91 GRAD = -0.000011 ENER = -4.507030
446
ITER = 92 GRAD = -0.000006 ENER = -4.507030
447
ITER = 93 GRAD = -0.000018 ENER = -4.507031
448
ITER = 94 GRAD = -0.000016 ENER = -4.507031
449
ITER = 95 GRAD = -0.000015 ENER = -4.507032
450
ITER = 96 GRAD = -0.000012 ENER = -4.507032
451
ITER = 97 GRAD = -0.000017 ENER = -4.507033
452
ITER = 98 GRAD = -0.000014 ENER = -4.507033
453
ITER = 99 GRAD = -0.000022 ENER = -4.507034
454
ITER = 100 GRAD = -0.000008 ENER = -4.507034
455
ITER = 101 GRAD = -0.000008 ENER = -4.507035
456
ITER = 102 GRAD = -0.000011 ENER = -4.507035
457
ITER = 103 GRAD = -0.000010 ENER = -4.507035
458
ITER = 104 GRAD = -0.000005 ENER = -4.507036
459
ITER = 105 GRAD = -0.000005 ENER = -4.507036
460
ITER = 106 GRAD = -0.000002 ENER = -4.507036
461
ITER = 107 GRAD = -0.000003 ENER = -4.507036
462
ITER = 108 GRAD = -0.000002 ENER = -4.507036
463
ITER = 109 GRAD = -0.000002 ENER = -4.507036
464
ITER = 110 GRAD = -0.000003 ENER = -4.507036
465
ITER = 111 GRAD = -0.000002 ENER = -4.507037
466
ITER = 112 GRAD = -0.000003 ENER = -4.507037
467
ITER = 113 GRAD = -0.000003 ENER = -4.507037
468
ITER = 114 GRAD = -0.000002 ENER = -4.507037
469
ITER = 115 GRAD = -0.000002 ENER = -4.507037
470
ITER = 116 GRAD = -0.000001 ENER = -4.507037
471
472
cgwf: CG tolerance reached
473
ordern: qtot= 8.00000006629406
288
DHSCF: Mesh cutoff (required, used) = 50.000 50.384 Ry
289
290
ordern: enum = 8.0000
291
292
ordern: ioptlwf = 1
293
cgwf: iter = 1 grad = -234.449685 Eb(Ry) = -1.653473
294
cgwf: iter = 2 grad = -19.302681 Eb(Ry) = -3.070696
295
cgwf: iter = 3 grad = -5.425879 Eb(Ry) = -3.482818
296
cgwf: iter = 4 grad = -11.368537 Eb(Ry) = -3.842278
297
cgwf: iter = 5 grad = -7.649814 Eb(Ry) = -4.128716
298
cgwf: iter = 6 grad = -1.912974 Eb(Ry) = -4.287243
299
cgwf: iter = 7 grad = -1.921597 Eb(Ry) = -4.343389
300
cgwf: iter = 8 grad = -0.678940 Eb(Ry) = -4.376210
301
cgwf: iter = 9 grad = -0.279018 Eb(Ry) = -4.394848
302
cgwf: iter = 10 grad = -0.139553 Eb(Ry) = -4.404064
303
cgwf: iter = 11 grad = -0.375066 Eb(Ry) = -4.409621
304
cgwf: iter = 12 grad = -0.146943 Eb(Ry) = -4.419281
305
cgwf: iter = 13 grad = -0.153721 Eb(Ry) = -4.426188
306
cgwf: iter = 14 grad = -0.137629 Eb(Ry) = -4.431644
307
cgwf: iter = 15 grad = -0.182324 Eb(Ry) = -4.435220
308
cgwf: iter = 16 grad = -0.107905 Eb(Ry) = -4.440420
309
cgwf: iter = 17 grad = -0.300202 Eb(Ry) = -4.448152
310
cgwf: iter = 18 grad = -0.156358 Eb(Ry) = -4.459671
311
cgwf: iter = 19 grad = -0.161625 Eb(Ry) = -4.465914
312
cgwf: iter = 20 grad = -0.163248 Eb(Ry) = -4.469384
313
cgwf: iter = 21 grad = -0.122284 Eb(Ry) = -4.475090
314
cgwf: iter = 22 grad = -0.121285 Eb(Ry) = -4.480044
315
cgwf: iter = 23 grad = -0.067509 Eb(Ry) = -4.484516
316
cgwf: iter = 24 grad = -0.051185 Eb(Ry) = -4.486440
317
cgwf: iter = 25 grad = -0.076113 Eb(Ry) = -4.488389
318
cgwf: iter = 26 grad = -0.021810 Eb(Ry) = -4.489630
319
cgwf: iter = 27 grad = -0.022513 Eb(Ry) = -4.490970
320
cgwf: iter = 28 grad = -0.037650 Eb(Ry) = -4.492123
321
cgwf: iter = 29 grad = -0.029258 Eb(Ry) = -4.493682
322
cgwf: iter = 30 grad = -0.040865 Eb(Ry) = -4.494828
323
cgwf: iter = 31 grad = -0.036294 Eb(Ry) = -4.495782
324
cgwf: iter = 32 grad = -0.021916 Eb(Ry) = -4.496716
325
cgwf: iter = 33 grad = -0.024687 Eb(Ry) = -4.498345
326
cgwf: iter = 34 grad = -0.038657 Eb(Ry) = -4.499617
327
cgwf: iter = 35 grad = -0.020236 Eb(Ry) = -4.500418
328
cgwf: iter = 36 grad = -0.018024 Eb(Ry) = -4.500856
329
cgwf: iter = 37 grad = -0.012556 Eb(Ry) = -4.501675
330
cgwf: iter = 38 grad = -0.009461 Eb(Ry) = -4.502143
331
cgwf: iter = 39 grad = -0.013115 Eb(Ry) = -4.502593
332
cgwf: iter = 40 grad = -0.010468 Eb(Ry) = -4.502841
333
cgwf: iter = 41 grad = -0.006356 Eb(Ry) = -4.503228
334
cgwf: iter = 42 grad = -0.009837 Eb(Ry) = -4.503562
335
cgwf: iter = 43 grad = -0.010832 Eb(Ry) = -4.503943
336
cgwf: iter = 44 grad = -0.019031 Eb(Ry) = -4.504430
337
cgwf: iter = 45 grad = -0.009893 Eb(Ry) = -4.504765
338
cgwf: iter = 46 grad = -0.009653 Eb(Ry) = -4.505305
339
cgwf: iter = 47 grad = -0.003950 Eb(Ry) = -4.505611
340
cgwf: iter = 48 grad = -0.004985 Eb(Ry) = -4.505792
341
cgwf: iter = 49 grad = -0.004541 Eb(Ry) = -4.505898
342
cgwf: iter = 50 grad = -0.004013 Eb(Ry) = -4.506048
343
cgwf: iter = 51 grad = -0.001433 Eb(Ry) = -4.506149
344
cgwf: iter = 52 grad = -0.001171 Eb(Ry) = -4.506218
345
cgwf: iter = 53 grad = -0.001835 Eb(Ry) = -4.506262
346
cgwf: iter = 54 grad = -0.002631 Eb(Ry) = -4.506318
347
cgwf: iter = 55 grad = -0.000883 Eb(Ry) = -4.506383
348
cgwf: iter = 56 grad = -0.001962 Eb(Ry) = -4.506457
349
cgwf: iter = 57 grad = -0.001913 Eb(Ry) = -4.506529
350
cgwf: iter = 58 grad = -0.002562 Eb(Ry) = -4.506590
351
cgwf: iter = 59 grad = -0.001669 Eb(Ry) = -4.506646
352
cgwf: iter = 60 grad = -0.001859 Eb(Ry) = -4.506713
353
cgwf: iter = 61 grad = -0.001057 Eb(Ry) = -4.506792
354
cgwf: iter = 62 grad = -0.001217 Eb(Ry) = -4.506840
355
cgwf: iter = 63 grad = -0.000775 Eb(Ry) = -4.506860
356
cgwf: iter = 64 grad = -0.000467 Eb(Ry) = -4.506889
357
cgwf: iter = 65 grad = -0.000608 Eb(Ry) = -4.506909
358
cgwf: iter = 66 grad = -0.000531 Eb(Ry) = -4.506935
359
cgwf: iter = 67 grad = -0.000539 Eb(Ry) = -4.506950
360
cgwf: iter = 68 grad = -0.000286 Eb(Ry) = -4.506961
361
cgwf: iter = 69 grad = -0.000197 Eb(Ry) = -4.506970
362
cgwf: iter = 70 grad = -0.000238 Eb(Ry) = -4.506984
363
cgwf: iter = 71 grad = -0.000460 Eb(Ry) = -4.506996
364
cgwf: iter = 72 grad = -0.000272 Eb(Ry) = -4.507005
365
cgwf: iter = 73 grad = -0.000363 Eb(Ry) = -4.507015
366
cgwf: iter = 74 grad = -0.000133 Eb(Ry) = -4.507028
367
cgwf: iter = 75 grad = -0.000147 Eb(Ry) = -4.507033
368
cgwf: iter = 76 grad = -0.000212 Eb(Ry) = -4.507039
369
cgwf: iter = 77 grad = -0.000095 Eb(Ry) = -4.507042
370
cgwf: iter = 78 grad = -0.000067 Eb(Ry) = -4.507047
371
cgwf: iter = 79 grad = -0.000064 Eb(Ry) = -4.507050
372
cgwf: iter = 80 grad = -0.000059 Eb(Ry) = -4.507052
373
cgwf: iter = 81 grad = -0.000059 Eb(Ry) = -4.507053
374
cgwf: iter = 82 grad = -0.000061 Eb(Ry) = -4.507056
375
cgwf: iter = 83 grad = -0.000059 Eb(Ry) = -4.507058
376
cgwf: iter = 84 grad = -0.000042 Eb(Ry) = -4.507061
377
cgwf: iter = 85 grad = -0.000080 Eb(Ry) = -4.507062
378
cgwf: iter = 86 grad = -0.000046 Eb(Ry) = -4.507064
379
cgwf: iter = 87 grad = -0.000038 Eb(Ry) = -4.507066
380
cgwf: iter = 88 grad = -0.000025 Eb(Ry) = -4.507067
381
cgwf: iter = 89 grad = -0.000030 Eb(Ry) = -4.507068
382
cgwf: iter = 90 grad = -0.000021 Eb(Ry) = -4.507069
383
cgwf: iter = 91 grad = -0.000011 Eb(Ry) = -4.507069
384
cgwf: iter = 92 grad = -0.000006 Eb(Ry) = -4.507070
385
cgwf: iter = 93 grad = -0.000018 Eb(Ry) = -4.507071
386
cgwf: iter = 94 grad = -0.000016 Eb(Ry) = -4.507071
387
cgwf: iter = 95 grad = -0.000015 Eb(Ry) = -4.507071
388
cgwf: iter = 96 grad = -0.000012 Eb(Ry) = -4.507072
389
cgwf: iter = 97 grad = -0.000017 Eb(Ry) = -4.507073
390
cgwf: iter = 98 grad = -0.000014 Eb(Ry) = -4.507073
391
cgwf: iter = 99 grad = -0.000022 Eb(Ry) = -4.507074
392
cgwf: iter = 100 grad = -0.000008 Eb(Ry) = -4.507074
393
cgwf: iter = 101 grad = -0.000008 Eb(Ry) = -4.507075
394
cgwf: iter = 102 grad = -0.000011 Eb(Ry) = -4.507075
395
cgwf: iter = 103 grad = -0.000010 Eb(Ry) = -4.507075
396
cgwf: iter = 104 grad = -0.000005 Eb(Ry) = -4.507076
397
cgwf: iter = 105 grad = -0.000005 Eb(Ry) = -4.507076
398
cgwf: iter = 106 grad = -0.000002 Eb(Ry) = -4.507076
399
cgwf: iter = 107 grad = -0.000003 Eb(Ry) = -4.507076
400
cgwf: iter = 108 grad = -0.000002 Eb(Ry) = -4.507076
401
cgwf: iter = 109 grad = -0.000002 Eb(Ry) = -4.507076
402
cgwf: iter = 110 grad = -0.000003 Eb(Ry) = -4.507076
403
cgwf: iter = 111 grad = -0.000002 Eb(Ry) = -4.507076
404
cgwf: iter = 112 grad = -0.000003 Eb(Ry) = -4.507076
405
cgwf: iter = 113 grad = -0.000003 Eb(Ry) = -4.507076
406
cgwf: iter = 114 grad = -0.000002 Eb(Ry) = -4.507077
407
cgwf: iter = 115 grad = -0.000002 Eb(Ry) = -4.507077
408
cgwf: iter = 116 grad = -0.000002 Eb(Ry) = -4.507077
409
410
cgwf: CG tolerance reached
411
412
denmat: qtot (before DM normalization) = 8.0000
413
ordern: qtot (after DM normalization) = 8.0000
474
414
475
415
siesta: Program's energy decomposition (eV):
476
416
siesta: Eions = 815.854478
477
siesta: Ena = 175.155512
478
siesta: Ekin = 341.667255
479
siesta: Enl = -52.736808
480
siesta: DEna = -0.000013
417
siesta: Ena = 175.155496
418
siesta: Ekin = 341.667410
419
siesta: Enl = -52.736807
420
siesta: DEna = -0.000020
481
421
siesta: DUscf = 0.000000
482
422
siesta: DUext = 0.000000
483
siesta: Exc = -109.951279
423
siesta: Exc = -109.951267
484
424
siesta: eta*DQ = 0.000000
485
siesta: Eharris = -466.427798
486
siesta: Etot = -461.719811
487
siesta: FreeEng = -461.719811
488
489
siesta: iscf = 1
490
Eharris(eV) = -466.4278 E_KS(eV) = -461.7198 dDmax = 1.4414
491
timer: Routine,Calls,Time,% = IterSCF 1 8.407 89.76
492
ordern: enum = 8.00000000000000
493
ITER = 1 GRAD = -0.399281 ENER = -3.180496
494
ITER = 2 GRAD = -0.687169 ENER = -3.221784
495
ITER = 3 GRAD = -0.107621 ENER = -3.230154
496
ITER = 4 GRAD = -0.072566 ENER = -3.235473
497
ITER = 5 GRAD = -0.017103 ENER = -3.238220
498
ITER = 6 GRAD = -0.005694 ENER = -3.238805
499
ITER = 7 GRAD = -0.005457 ENER = -3.238928
500
ITER = 8 GRAD = -0.001216 ENER = -3.239167
501
ITER = 9 GRAD = -0.001080 ENER = -3.239347
502
ITER = 10 GRAD = -0.001673 ENER = -3.239389
503
ITER = 11 GRAD = -0.004786 ENER = -3.239482
504
ITER = 12 GRAD = -0.001526 ENER = -3.239646
505
ITER = 13 GRAD = -0.001960 ENER = -3.239713
506
ITER = 14 GRAD = -0.000833 ENER = -3.239847
507
ITER = 15 GRAD = -0.000650 ENER = -3.239870
508
ITER = 16 GRAD = -0.001306 ENER = -3.239910
509
ITER = 17 GRAD = -0.000409 ENER = -3.239933
510
ITER = 18 GRAD = -0.000663 ENER = -3.239958
511
ITER = 19 GRAD = -0.000451 ENER = -3.239987
512
ITER = 20 GRAD = -0.000647 ENER = -3.240001
513
ITER = 21 GRAD = -0.000580 ENER = -3.240025
514
ITER = 22 GRAD = -0.000232 ENER = -3.240044
515
ITER = 23 GRAD = -0.000355 ENER = -3.240062
516
ITER = 24 GRAD = -0.000569 ENER = -3.240086
517
ITER = 25 GRAD = -0.000351 ENER = -3.240104
518
ITER = 26 GRAD = -0.000618 ENER = -3.240116
519
ITER = 27 GRAD = -0.000214 ENER = -3.240131
520
ITER = 28 GRAD = -0.000087 ENER = -3.240134
521
ITER = 29 GRAD = -0.000184 ENER = -3.240138
522
ITER = 30 GRAD = -0.000258 ENER = -3.240146
523
ITER = 31 GRAD = -0.000163 ENER = -3.240155
524
ITER = 32 GRAD = -0.000094 ENER = -3.240160
525
ITER = 33 GRAD = -0.000057 ENER = -3.240162
526
ITER = 34 GRAD = -0.000071 ENER = -3.240165
527
ITER = 35 GRAD = -0.000082 ENER = -3.240169
528
ITER = 36 GRAD = -0.000037 ENER = -3.240171
529
ITER = 37 GRAD = -0.000023 ENER = -3.240172
530
ITER = 38 GRAD = -0.000049 ENER = -3.240174
531
ITER = 39 GRAD = -0.000039 ENER = -3.240175
532
ITER = 40 GRAD = -0.000027 ENER = -3.240176
533
ITER = 41 GRAD = -0.000062 ENER = -3.240178
534
ITER = 42 GRAD = -0.000053 ENER = -3.240179
535
ITER = 43 GRAD = -0.000025 ENER = -3.240181
536
ITER = 44 GRAD = -0.000040 ENER = -3.240182
537
ITER = 45 GRAD = -0.000235 ENER = -3.240186
538
ITER = 46 GRAD = -0.000209 ENER = -3.240194
539
ITER = 47 GRAD = -0.000056 ENER = -3.240237
540
ITER = 48 GRAD = -0.000036 ENER = -3.240240
541
ITER = 49 GRAD = -0.000011 ENER = -3.240241
542
ITER = 50 GRAD = -0.000015 ENER = -3.240241
543
ITER = 51 GRAD = -0.000027 ENER = -3.240242
544
ITER = 52 GRAD = -0.000022 ENER = -3.240243
545
ITER = 53 GRAD = -0.000014 ENER = -3.240245
546
ITER = 54 GRAD = -0.000007 ENER = -3.240246
547
ITER = 55 GRAD = -0.000005 ENER = -3.240246
548
ITER = 56 GRAD = -0.000004 ENER = -3.240246
549
ITER = 57 GRAD = -0.000004 ENER = -3.240247
550
ITER = 58 GRAD = -0.000004 ENER = -3.240247
551
ITER = 59 GRAD = -0.000010 ENER = -3.240247
552
ITER = 60 GRAD = -0.000003 ENER = -3.240248
553
ITER = 61 GRAD = -0.000004 ENER = -3.240248
554
ITER = 62 GRAD = -0.000003 ENER = -3.240248
555
ITER = 63 GRAD = -0.000003 ENER = -3.240249
556
ITER = 64 GRAD = -0.000004 ENER = -3.240249
557
ITER = 65 GRAD = -0.000003 ENER = -3.240249
558
ITER = 66 GRAD = -0.000001 ENER = -3.240249
559
560
cgwf: CG tolerance reached
561
ordern: qtot= 7.99999997992198
562
563
siesta: iscf = 2
564
Eharris(eV) = -466.8666 E_KS(eV) = -465.2406 dDmax = 0.1762
565
ordern: enum = 8.00000000000000
566
ITER = 1 GRAD = -0.082124 ENER = -3.658109
567
ITER = 2 GRAD = -0.084160 ENER = -3.668108
568
ITER = 3 GRAD = -0.015679 ENER = -3.669064
569
ITER = 4 GRAD = -0.009414 ENER = -3.670193
570
ITER = 5 GRAD = -0.001227 ENER = -3.670414
571
ITER = 6 GRAD = -0.000476 ENER = -3.670448
572
ITER = 7 GRAD = -0.000844 ENER = -3.670484
573
ITER = 8 GRAD = -0.000396 ENER = -3.670514
574
ITER = 9 GRAD = -0.000750 ENER = -3.670526
575
ITER = 10 GRAD = -0.000265 ENER = -3.670557
576
ITER = 11 GRAD = -0.000390 ENER = -3.670569
577
ITER = 12 GRAD = -0.000927 ENER = -3.670587
578
ITER = 13 GRAD = -0.000379 ENER = -3.670611
579
ITER = 14 GRAD = -0.000348 ENER = -3.670625
580
ITER = 15 GRAD = -0.000403 ENER = -3.670642
581
ITER = 16 GRAD = -0.000369 ENER = -3.670651
582
ITER = 17 GRAD = -0.000297 ENER = -3.670664
583
ITER = 18 GRAD = -0.000269 ENER = -3.670682
584
ITER = 19 GRAD = -0.000269 ENER = -3.670689
585
ITER = 20 GRAD = -0.000214 ENER = -3.670696
586
ITER = 21 GRAD = -0.000100 ENER = -3.670709
587
ITER = 22 GRAD = -0.000146 ENER = -3.670712
588
ITER = 23 GRAD = -0.000068 ENER = -3.670715
589
ITER = 24 GRAD = -0.000057 ENER = -3.670717
590
ITER = 25 GRAD = -0.000105 ENER = -3.670719
591
ITER = 26 GRAD = -0.000035 ENER = -3.670723
592
ITER = 27 GRAD = -0.000051 ENER = -3.670724
593
ITER = 28 GRAD = -0.000062 ENER = -3.670726
594
ITER = 29 GRAD = -0.000048 ENER = -3.670728
595
ITER = 30 GRAD = -0.000035 ENER = -3.670730
596
ITER = 31 GRAD = -0.000054 ENER = -3.670731
597
ITER = 32 GRAD = -0.000032 ENER = -3.670733
598
ITER = 33 GRAD = -0.000026 ENER = -3.670734
599
ITER = 34 GRAD = -0.000032 ENER = -3.670735
600
ITER = 35 GRAD = -0.000012 ENER = -3.670736
601
ITER = 36 GRAD = -0.000031 ENER = -3.670737
602
ITER = 37 GRAD = -0.000015 ENER = -3.670738
603
ITER = 38 GRAD = -0.000018 ENER = -3.670738
604
ITER = 39 GRAD = -0.000035 ENER = -3.670739
605
ITER = 40 GRAD = -0.000028 ENER = -3.670740
606
ITER = 41 GRAD = -0.000054 ENER = -3.670742
607
ITER = 42 GRAD = -0.000049 ENER = -3.670744
608
ITER = 43 GRAD = -0.000026 ENER = -3.670745
609
ITER = 44 GRAD = -0.000014 ENER = -3.670746
610
ITER = 45 GRAD = -0.000010 ENER = -3.670746
611
ITER = 46 GRAD = -0.000002 ENER = -3.670746
612
ITER = 47 GRAD = -0.000002 ENER = -3.670746
613
ITER = 48 GRAD = -0.000003 ENER = -3.670746
614
ITER = 49 GRAD = -0.000003 ENER = -3.670747
615
ITER = 50 GRAD = -0.000001 ENER = -3.670747
616
617
cgwf: CG tolerance reached
618
ordern: qtot= 7.99999993537812
619
620
siesta: iscf = 3
621
Eharris(eV) = -465.9238 E_KS(eV) = -465.4634 dDmax = 0.0513
622
ordern: enum = 8.00000000000000
623
ITER = 1 GRAD = -0.006701 ENER = -3.795284
624
ITER = 2 GRAD = -0.011106 ENER = -3.796024
625
ITER = 3 GRAD = -0.001252 ENER = -3.796146
626
ITER = 4 GRAD = -0.001239 ENER = -3.796227
627
ITER = 5 GRAD = -0.000092 ENER = -3.796258
628
ITER = 6 GRAD = -0.000061 ENER = -3.796264
629
ITER = 7 GRAD = -0.000063 ENER = -3.796267
630
ITER = 8 GRAD = -0.000059 ENER = -3.796269
631
ITER = 9 GRAD = -0.000034 ENER = -3.796272
632
ITER = 10 GRAD = -0.000056 ENER = -3.796275
633
ITER = 11 GRAD = -0.000046 ENER = -3.796278
634
ITER = 12 GRAD = -0.000102 ENER = -3.796281
635
ITER = 13 GRAD = -0.000032 ENER = -3.796283
636
ITER = 14 GRAD = -0.000024 ENER = -3.796284
637
ITER = 15 GRAD = -0.000041 ENER = -3.796285
638
ITER = 16 GRAD = -0.000027 ENER = -3.796286
639
ITER = 17 GRAD = -0.000024 ENER = -3.796287
640
ITER = 18 GRAD = -0.000023 ENER = -3.796288
641
ITER = 19 GRAD = -0.000029 ENER = -3.796289
642
ITER = 20 GRAD = -0.000008 ENER = -3.796290
643
ITER = 21 GRAD = -0.000006 ENER = -3.796290
644
ITER = 22 GRAD = -0.000013 ENER = -3.796290
645
ITER = 23 GRAD = -0.000010 ENER = -3.796290
646
ITER = 24 GRAD = -0.000006 ENER = -3.796291
647
ITER = 25 GRAD = -0.000004 ENER = -3.796291
648
ITER = 26 GRAD = -0.000003 ENER = -3.796291
649
ITER = 27 GRAD = -0.000001 ENER = -3.796291
650
ITER = 28 GRAD = -0.000003 ENER = -3.796291
651
ITER = 29 GRAD = -0.000004 ENER = -3.796291
652
ITER = 30 GRAD = -0.000009 ENER = -3.796291
653
ITER = 31 GRAD = -0.000004 ENER = -3.796292
654
ITER = 32 GRAD = -0.000004 ENER = -3.796292
655
ITER = 33 GRAD = -0.000002 ENER = -3.796292
656
ITER = 34 GRAD = -0.000002 ENER = -3.796292
657
ITER = 35 GRAD = -0.000007 ENER = -3.796292
658
ITER = 36 GRAD = -0.000002 ENER = -3.796293
659
ITER = 37 GRAD = -0.000001 ENER = -3.796293
660
ITER = 38 GRAD = -0.000001 ENER = -3.796293
661
ITER = 39 GRAD = -0.000002 ENER = -3.796293
662
ITER = 40 GRAD = -0.000001 ENER = -3.796293
663
ITER = 41 GRAD = -0.000003 ENER = -3.796293
664
ITER = 42 GRAD = -0.000005 ENER = -3.796293
665
ITER = 43 GRAD = -0.000006 ENER = -3.796293
666
ITER = 44 GRAD = -0.000002 ENER = -3.796293
667
ITER = 45 GRAD = -0.000002 ENER = -3.796293
668
ITER = 46 GRAD = -0.000002 ENER = -3.796294
669
ITER = 47 GRAD = -0.000001 ENER = -3.796294
670
671
cgwf: CG tolerance reached
672
ordern: qtot= 7.99999999127705
673
674
siesta: iscf = 4
675
Eharris(eV) = -465.8447 E_KS(eV) = -465.5633 dDmax = 0.0167
676
ordern: enum = 8.00000000000000
677
ITER = 1 GRAD = -0.000616 ENER = -3.833625
678
ITER = 2 GRAD = -0.001079 ENER = -3.833689
679
ITER = 3 GRAD = -0.000123 ENER = -3.833701
680
ITER = 4 GRAD = -0.000138 ENER = -3.833708
681
ITER = 5 GRAD = -0.000015 ENER = -3.833711
682
ITER = 6 GRAD = -0.000008 ENER = -3.833711
683
ITER = 7 GRAD = -0.000026 ENER = -3.833712
684
ITER = 8 GRAD = -0.000008 ENER = -3.833712
685
ITER = 9 GRAD = -0.000006 ENER = -3.833713
686
ITER = 10 GRAD = -0.000005 ENER = -3.833713
687
ITER = 11 GRAD = -0.000004 ENER = -3.833714
688
ITER = 12 GRAD = -0.000005 ENER = -3.833714
689
ITER = 13 GRAD = -0.000012 ENER = -3.833714
690
ITER = 14 GRAD = -0.000009 ENER = -3.833714
691
ITER = 15 GRAD = -0.000002 ENER = -3.833715
692
ITER = 16 GRAD = -0.000006 ENER = -3.833715
693
ITER = 17 GRAD = -0.000004 ENER = -3.833715
694
ITER = 18 GRAD = -0.000008 ENER = -3.833716
695
ITER = 19 GRAD = -0.000003 ENER = -3.833716
696
ITER = 20 GRAD = -0.000001 ENER = -3.833716
697
ITER = 21 GRAD = -0.000001 ENER = -3.833716
698
ITER = 22 GRAD = 0.000000 ENER = -3.833716
699
ITER = 23 GRAD = -0.000002 ENER = -3.833716
700
ITER = 24 GRAD = -0.000001 ENER = -3.833716
701
702
cgwf: CG tolerance reached
703
ordern: qtot= 7.99999997943667
704
705
siesta: iscf = 5
706
Eharris(eV) = -465.8372 E_KS(eV) = -465.6323 dDmax = 0.0097
707
ordern: enum = 8.00000000000000
708
ITER = 1 GRAD = -0.000059 ENER = -3.844696
709
ITER = 2 GRAD = -0.000058 ENER = -3.844702
710
ITER = 3 GRAD = -0.000017 ENER = -3.844702
711
ITER = 4 GRAD = -0.000013 ENER = -3.844703
712
ITER = 5 GRAD = -0.000004 ENER = -3.844703
713
ITER = 6 GRAD = -0.000001 ENER = -3.844703
714
715
cgwf: CG tolerance reached
716
ordern: qtot= 7.99999998580248
717
718
siesta: iscf = 6
719
Eharris(eV) = -465.8365 E_KS(eV) = -465.6834 dDmax = 0.0068
720
ordern: enum = 8.00000000000000
721
ITER = 1 GRAD = -0.000009 ENER = -3.848190
722
ITER = 2 GRAD = -0.000008 ENER = -3.848191
723
ITER = 3 GRAD = -0.000003 ENER = -3.848191
724
ITER = 4 GRAD = -0.000002 ENER = -3.848191
725
ITER = 5 GRAD = -0.000002 ENER = -3.848191
726
ITER = 6 GRAD = -0.000001 ENER = -3.848191
727
728
cgwf: CG tolerance reached
729
ordern: qtot= 7.99999997258758
730
731
siesta: iscf = 7
732
Eharris(eV) = -465.8363 E_KS(eV) = -465.7216 dDmax = 0.0051
733
ordern: enum = 8.00000000000000
734
ITER = 1 GRAD = -0.000002 ENER = -3.849137
735
ITER = 2 GRAD = -0.000001 ENER = -3.849137
736
ITER = 3 GRAD = 0.000000 ENER = -3.849137
737
738
cgwf: CG tolerance reached
739
ordern: qtot= 7.99999998525733
740
741
siesta: iscf = 8
742
Eharris(eV) = -465.8362 E_KS(eV) = -465.7502 dDmax = 0.0038
743
ordern: enum = 8.00000000000000
744
ITER = 1 GRAD = -0.000001 ENER = -3.849596
745
746
cgwf: CG tolerance reached
747
ordern: qtot= 7.99999998855874
748
749
siesta: iscf = 9
750
Eharris(eV) = -465.8362 E_KS(eV) = -465.7718 dDmax = 0.0029
751
ordern: enum = 8.00000000000000
752
ITER = 1 GRAD = -0.000001 ENER = -3.849919
753
754
cgwf: CG tolerance reached
755
ordern: qtot= 7.99999998315289
756
757
siesta: iscf = 10
758
Eharris(eV) = -465.8362 E_KS(eV) = -465.7879 dDmax = 0.0022
759
ordern: enum = 8.00000000000000
760
ITER = 1 GRAD = -0.000002 ENER = -3.850104
761
ITER = 2 GRAD = -0.000001 ENER = -3.850104
762
ITER = 3 GRAD = -0.000003 ENER = -3.850104
763
ITER = 4 GRAD = 0.000000 ENER = -3.850104
764
765
cgwf: CG tolerance reached
766
ordern: qtot= 7.99999998292481
767
768
siesta: iscf = 11
769
Eharris(eV) = -465.8363 E_KS(eV) = -465.8000 dDmax = 0.0017
770
ordern: enum = 8.00000000000000
771
ITER = 1 GRAD = -0.000001 ENER = -3.849825
772
ITER = 2 GRAD = 0.000000 ENER = -3.849825
773
774
cgwf: CG tolerance reached
775
ordern: qtot= 7.99999997553109
776
777
siesta: iscf = 12
778
Eharris(eV) = -465.8362 E_KS(eV) = -465.8090 dDmax = 0.0013
779
ordern: enum = 8.00000000000000
780
ITER = 1 GRAD = -0.000001 ENER = -3.849689
781
782
cgwf: CG tolerance reached
783
ordern: qtot= 7.99999998751441
784
785
siesta: iscf = 13
786
Eharris(eV) = -465.8362 E_KS(eV) = -465.8158 dDmax = 0.0010
787
ordern: enum = 8.00000000000000
788
ITER = 1 GRAD = 0.000000 ENER = -3.849603
789
790
cgwf: CG tolerance reached
791
ordern: qtot= 7.99999998257976
792
793
siesta: iscf = 14
794
Eharris(eV) = -465.8362 E_KS(eV) = -465.8209 dDmax = 0.0008
795
ordern: enum = 8.00000000000000
796
ITER = 1 GRAD = -0.000001 ENER = -3.849597
797
798
cgwf: CG tolerance reached
799
ordern: qtot= 7.99999999032889
800
801
siesta: iscf = 15
802
Eharris(eV) = -465.8362 E_KS(eV) = -465.8248 dDmax = 0.0006
803
ordern: enum = 8.00000000000000
804
ITER = 1 GRAD = 0.000000 ENER = -3.849604
805
806
cgwf: CG tolerance reached
807
ordern: qtot= 7.99999998633524
808
809
siesta: iscf = 16
810
Eharris(eV) = -465.8363 E_KS(eV) = -465.8277 dDmax = 0.0005
811
ordern: enum = 8.00000000000000
812
ITER = 1 GRAD = -0.000001 ENER = -3.849634
813
814
cgwf: CG tolerance reached
815
ordern: qtot= 7.99999999098415
816
817
siesta: iscf = 17
818
Eharris(eV) = -465.8363 E_KS(eV) = -465.8298 dDmax = 0.0004
819
ordern: enum = 8.00000000000000
820
ITER = 1 GRAD = 0.000000 ENER = -3.849668
821
822
cgwf: CG tolerance reached
823
ordern: qtot= 7.99999998782630
824
825
siesta: iscf = 18
826
Eharris(eV) = -465.8363 E_KS(eV) = -465.8314 dDmax = 0.0003
827
ordern: enum = 8.00000000000000
828
ITER = 1 GRAD = -0.000001 ENER = -3.849702
829
ITER = 2 GRAD = 0.000000 ENER = -3.849702
830
831
cgwf: CG tolerance reached
832
ordern: qtot= 7.99999998820416
833
834
siesta: iscf = 19
835
Eharris(eV) = -465.8362 E_KS(eV) = -465.8326 dDmax = 0.0003
836
ordern: enum = 8.00000000000000
837
ITER = 1 GRAD = 0.000000 ENER = -3.849738
838
839
cgwf: CG tolerance reached
840
ordern: qtot= 7.99999999163240
841
842
siesta: iscf = 20
843
Eharris(eV) = -465.8362 E_KS(eV) = -465.8335 dDmax = 0.0002
844
ordern: enum = 8.00000000000000
845
ITER = 1 GRAD = 0.000000 ENER = -3.849762
846
847
cgwf: CG tolerance reached
848
ordern: qtot= 7.99999998866613
849
850
siesta: iscf = 21
851
Eharris(eV) = -465.8363 E_KS(eV) = -465.8342 dDmax = 0.0002
852
ordern: enum = 8.00000000000000
853
ITER = 1 GRAD = 0.000000 ENER = -3.849784
854
855
cgwf: CG tolerance reached
856
ordern: qtot= 7.99999999185756
857
858
siesta: iscf = 22
859
Eharris(eV) = -465.8362 E_KS(eV) = -465.8347 dDmax = 0.0001
860
ordern: enum = 8.00000000000000
861
ITER = 1 GRAD = 0.000000 ENER = -3.849794
862
863
cgwf: CG tolerance reached
864
ordern: qtot= 7.99999998895735
865
866
siesta: iscf = 23
867
Eharris(eV) = -465.8362 E_KS(eV) = -465.8351 dDmax = 0.0001
868
ordern: enum = 8.00000000000000
869
ITER = 1 GRAD = 0.000000 ENER = -3.849801
870
871
cgwf: CG tolerance reached
872
ordern: qtot= 7.99999999205625
873
874
siesta: iscf = 24
875
Eharris(eV) = -465.8362 E_KS(eV) = -465.8354 dDmax = 0.0001
876
ordern: enum = 8.00000000000000
877
ITER = 1 GRAD = 0.000000 ENER = -3.849801
878
879
cgwf: CG tolerance reached
880
ordern: qtot= 7.99999998928729
881
882
siesta: iscf = 25
883
Eharris(eV) = -465.8363 E_KS(eV) = -465.8356 dDmax = 0.0001
425
siesta: Emadel = 0.000000
426
siesta: Eharris = -466.429026
427
siesta: Etot = -461.719667
428
siesta: FreeEng = -461.719667
429
430
siesta: iscf = 1
431
Eharris(eV) = -466.4290 E_KS(eV) = -461.7197 dDmax = 1.4411
432
433
timer: Routine,Calls,Time,% = IterSCF 1 8.479 88.32
434
435
ordern: enum = 8.0000
436
cgwf: iter = 1 grad = -0.399544 Eb(Ry) = -3.180154
437
cgwf: iter = 2 grad = -0.691306 Eb(Ry) = -3.221432
438
cgwf: iter = 3 grad = -0.107611 Eb(Ry) = -3.229852
439
cgwf: iter = 4 grad = -0.072678 Eb(Ry) = -3.235177
440
cgwf: iter = 5 grad = -0.017098 Eb(Ry) = -3.237927
441
cgwf: iter = 6 grad = -0.005716 Eb(Ry) = -3.238512
442
cgwf: iter = 7 grad = -0.005453 Eb(Ry) = -3.238636
443
cgwf: iter = 8 grad = -0.001216 Eb(Ry) = -3.238874
444
cgwf: iter = 9 grad = -0.000996 Eb(Ry) = -3.239056
445
cgwf: iter = 10 grad = -0.001938 Eb(Ry) = -3.239101
446
cgwf: iter = 11 grad = -0.004495 Eb(Ry) = -3.239193
447
cgwf: iter = 12 grad = -0.001174 Eb(Ry) = -3.239363
448
cgwf: iter = 13 grad = -0.002705 Eb(Ry) = -3.239465
449
cgwf: iter = 14 grad = -0.000898 Eb(Ry) = -3.239556
450
cgwf: iter = 15 grad = -0.000668 Eb(Ry) = -3.239580
451
cgwf: iter = 16 grad = -0.000387 Eb(Ry) = -3.239598
452
cgwf: iter = 17 grad = -0.001333 Eb(Ry) = -3.239635
453
cgwf: iter = 18 grad = -0.000441 Eb(Ry) = -3.239658
454
cgwf: iter = 19 grad = -0.000594 Eb(Ry) = -3.239709
455
cgwf: iter = 20 grad = -0.000188 Eb(Ry) = -3.239723
456
cgwf: iter = 21 grad = -0.000675 Eb(Ry) = -3.239749
457
cgwf: iter = 22 grad = -0.000541 Eb(Ry) = -3.239766
458
cgwf: iter = 23 grad = -0.000326 Eb(Ry) = -3.239782
459
cgwf: iter = 24 grad = -0.000324 Eb(Ry) = -3.239804
460
cgwf: iter = 25 grad = -0.000290 Eb(Ry) = -3.239826
461
cgwf: iter = 26 grad = -0.000878 Eb(Ry) = -3.239844
462
cgwf: iter = 27 grad = -0.000344 Eb(Ry) = -3.239866
463
cgwf: iter = 28 grad = -0.000218 Eb(Ry) = -3.239879
464
cgwf: iter = 29 grad = -0.000154 Eb(Ry) = -3.239898
465
cgwf: iter = 30 grad = -0.000315 Eb(Ry) = -3.239906
466
cgwf: iter = 31 grad = -0.000216 Eb(Ry) = -3.239915
467
cgwf: iter = 32 grad = -0.000130 Eb(Ry) = -3.239921
468
cgwf: iter = 33 grad = -0.000035 Eb(Ry) = -3.239927
469
cgwf: iter = 34 grad = -0.000180 Eb(Ry) = -3.239935
470
cgwf: iter = 35 grad = -0.000055 Eb(Ry) = -3.239938
471
cgwf: iter = 36 grad = -0.000035 Eb(Ry) = -3.239942
472
cgwf: iter = 37 grad = -0.000034 Eb(Ry) = -3.239944
473
cgwf: iter = 38 grad = -0.000043 Eb(Ry) = -3.239946
474
cgwf: iter = 39 grad = -0.000019 Eb(Ry) = -3.239947
475
cgwf: iter = 40 grad = -0.000023 Eb(Ry) = -3.239948
476
cgwf: iter = 41 grad = -0.000013 Eb(Ry) = -3.239948
477
cgwf: iter = 42 grad = -0.000013 Eb(Ry) = -3.239949
478
cgwf: iter = 43 grad = -0.000029 Eb(Ry) = -3.239950
479
cgwf: iter = 44 grad = -0.000037 Eb(Ry) = -3.239951
480
cgwf: iter = 45 grad = -0.000045 Eb(Ry) = -3.239953
481
cgwf: iter = 46 grad = -0.000004 Eb(Ry) = -3.239956
482
cgwf: iter = 47 grad = -0.000007 Eb(Ry) = -3.239956
483
cgwf: iter = 48 grad = -0.000001 Eb(Ry) = -3.239956
484
cgwf: iter = 49 grad = -0.000003 Eb(Ry) = -3.239957
485
cgwf: iter = 50 grad = -0.000001 Eb(Ry) = -3.239957
486
cgwf: iter = 51 grad = -0.000004 Eb(Ry) = -3.239957
487
cgwf: iter = 52 grad = -0.000001 Eb(Ry) = -3.239957
488
cgwf: iter = 53 grad = -0.000001 Eb(Ry) = -3.239957
489
cgwf: iter = 54 grad = -0.000001 Eb(Ry) = -3.239957
490
491
cgwf: CG tolerance reached
492
493
denmat: qtot (before DM normalization) = 8.0000
494
ordern: qtot (after DM normalization) = 8.0000
495
496
siesta: iscf = 2
497
Eharris(eV) = -466.8687 E_KS(eV) = -465.2413 dDmax = 0.1765
498
499
500
ordern: enum = 8.0000
501
cgwf: iter = 1 grad = -0.082168 Eb(Ry) = -3.657899
502
cgwf: iter = 2 grad = -0.085959 Eb(Ry) = -3.667880
503
cgwf: iter = 3 grad = -0.015649 Eb(Ry) = -3.668855
504
cgwf: iter = 4 grad = -0.009787 Eb(Ry) = -3.669977
505
cgwf: iter = 5 grad = -0.001209 Eb(Ry) = -3.670206
506
cgwf: iter = 6 grad = -0.000478 Eb(Ry) = -3.670241
507
cgwf: iter = 7 grad = -0.000853 Eb(Ry) = -3.670277
508
cgwf: iter = 8 grad = -0.000427 Eb(Ry) = -3.670306
509
cgwf: iter = 9 grad = -0.000667 Eb(Ry) = -3.670318
510
cgwf: iter = 10 grad = -0.000256 Eb(Ry) = -3.670351
511
cgwf: iter = 11 grad = -0.000438 Eb(Ry) = -3.670362
512
cgwf: iter = 12 grad = -0.000823 Eb(Ry) = -3.670377
513
cgwf: iter = 13 grad = -0.000269 Eb(Ry) = -3.670407
514
cgwf: iter = 14 grad = -0.000168 Eb(Ry) = -3.670414
515
cgwf: iter = 15 grad = -0.000376 Eb(Ry) = -3.670422
516
cgwf: iter = 16 grad = -0.000196 Eb(Ry) = -3.670431
517
cgwf: iter = 17 grad = -0.000107 Eb(Ry) = -3.670436
518
cgwf: iter = 18 grad = -0.000112 Eb(Ry) = -3.670449
519
cgwf: iter = 19 grad = -0.000177 Eb(Ry) = -3.670453
520
cgwf: iter = 20 grad = -0.000177 Eb(Ry) = -3.670458
521
cgwf: iter = 21 grad = -0.000167 Eb(Ry) = -3.670466
522
cgwf: iter = 22 grad = -0.000183 Eb(Ry) = -3.670473
523
cgwf: iter = 23 grad = -0.000430 Eb(Ry) = -3.670487
524
cgwf: iter = 24 grad = -0.000190 Eb(Ry) = -3.670496
525
cgwf: iter = 25 grad = -0.000093 Eb(Ry) = -3.670500
526
cgwf: iter = 26 grad = -0.000051 Eb(Ry) = -3.670503
527
cgwf: iter = 27 grad = -0.000072 Eb(Ry) = -3.670504
528
cgwf: iter = 28 grad = -0.000044 Eb(Ry) = -3.670506
529
cgwf: iter = 29 grad = -0.000031 Eb(Ry) = -3.670507
530
cgwf: iter = 30 grad = -0.000144 Eb(Ry) = -3.670513
531
cgwf: iter = 31 grad = -0.000035 Eb(Ry) = -3.670515
532
cgwf: iter = 32 grad = -0.000020 Eb(Ry) = -3.670516
533
cgwf: iter = 33 grad = -0.000011 Eb(Ry) = -3.670517
534
cgwf: iter = 34 grad = -0.000017 Eb(Ry) = -3.670517
535
cgwf: iter = 35 grad = -0.000022 Eb(Ry) = -3.670519
536
cgwf: iter = 36 grad = -0.000029 Eb(Ry) = -3.670519
537
cgwf: iter = 37 grad = -0.000022 Eb(Ry) = -3.670520
538
cgwf: iter = 38 grad = -0.000017 Eb(Ry) = -3.670520
539
cgwf: iter = 39 grad = -0.000011 Eb(Ry) = -3.670521
540
cgwf: iter = 40 grad = -0.000010 Eb(Ry) = -3.670522
541
cgwf: iter = 41 grad = -0.000034 Eb(Ry) = -3.670522
542
cgwf: iter = 42 grad = -0.000085 Eb(Ry) = -3.670525
543
cgwf: iter = 43 grad = -0.000123 Eb(Ry) = -3.670529
544
cgwf: iter = 44 grad = -0.000101 Eb(Ry) = -3.670532
545
cgwf: iter = 45 grad = -0.000064 Eb(Ry) = -3.670536
546
cgwf: iter = 46 grad = -0.000017 Eb(Ry) = -3.670538
547
cgwf: iter = 47 grad = -0.000014 Eb(Ry) = -3.670538
548
cgwf: iter = 48 grad = -0.000008 Eb(Ry) = -3.670539
549
cgwf: iter = 49 grad = -0.000004 Eb(Ry) = -3.670539
550
cgwf: iter = 50 grad = -0.000004 Eb(Ry) = -3.670539
551
cgwf: iter = 51 grad = -0.000002 Eb(Ry) = -3.670539
552
cgwf: iter = 52 grad = -0.000001 Eb(Ry) = -3.670539
553
cgwf: iter = 53 grad = -0.000002 Eb(Ry) = -3.670539
554
cgwf: iter = 54 grad = -0.000002 Eb(Ry) = -3.670539
555
cgwf: iter = 55 grad = -0.000006 Eb(Ry) = -3.670539
556
cgwf: iter = 56 grad = -0.000007 Eb(Ry) = -3.670540
557
cgwf: iter = 57 grad = -0.000002 Eb(Ry) = -3.670540
558
cgwf: iter = 58 grad = -0.000004 Eb(Ry) = -3.670540
559
cgwf: iter = 59 grad = -0.000003 Eb(Ry) = -3.670540
560
cgwf: iter = 60 grad = -0.000002 Eb(Ry) = -3.670540
561
cgwf: iter = 61 grad = -0.000003 Eb(Ry) = -3.670540
562
cgwf: iter = 62 grad = -0.000001 Eb(Ry) = -3.670540
563
564
cgwf: CG tolerance reached
565
566
denmat: qtot (before DM normalization) = 8.0000
567
ordern: qtot (after DM normalization) = 8.0000
568
569
siesta: iscf = 3
570
Eharris(eV) = -465.9252 E_KS(eV) = -465.4644 dDmax = 0.0506
571
572
573
ordern: enum = 8.0000
574
cgwf: iter = 1 grad = -0.006662 Eb(Ry) = -3.794967
575
cgwf: iter = 2 grad = -0.010023 Eb(Ry) = -3.795715
576
cgwf: iter = 3 grad = -0.001238 Eb(Ry) = -3.795824
577
cgwf: iter = 4 grad = -0.001164 Eb(Ry) = -3.795908
578
cgwf: iter = 5 grad = -0.000090 Eb(Ry) = -3.795935
579
cgwf: iter = 6 grad = -0.000079 Eb(Ry) = -3.795941
580
cgwf: iter = 7 grad = -0.000058 Eb(Ry) = -3.795944
581
cgwf: iter = 8 grad = -0.000030 Eb(Ry) = -3.795945
582
cgwf: iter = 9 grad = -0.000036 Eb(Ry) = -3.795946
583
cgwf: iter = 10 grad = -0.000046 Eb(Ry) = -3.795948
584
cgwf: iter = 11 grad = -0.000034 Eb(Ry) = -3.795949
585
cgwf: iter = 12 grad = -0.000071 Eb(Ry) = -3.795953
586
cgwf: iter = 13 grad = -0.000058 Eb(Ry) = -3.795955
587
cgwf: iter = 14 grad = -0.000064 Eb(Ry) = -3.795957
588
cgwf: iter = 15 grad = -0.000031 Eb(Ry) = -3.795958
589
cgwf: iter = 16 grad = -0.000026 Eb(Ry) = -3.795960
590
cgwf: iter = 17 grad = -0.000041 Eb(Ry) = -3.795961
591
cgwf: iter = 18 grad = -0.000035 Eb(Ry) = -3.795962
592
cgwf: iter = 19 grad = -0.000020 Eb(Ry) = -3.795963
593
cgwf: iter = 20 grad = -0.000018 Eb(Ry) = -3.795965
594
cgwf: iter = 21 grad = -0.000014 Eb(Ry) = -3.795965
595
cgwf: iter = 22 grad = -0.000009 Eb(Ry) = -3.795965
596
cgwf: iter = 23 grad = -0.000009 Eb(Ry) = -3.795966
597
cgwf: iter = 24 grad = -0.000010 Eb(Ry) = -3.795966
598
cgwf: iter = 25 grad = -0.000003 Eb(Ry) = -3.795966
599
cgwf: iter = 26 grad = -0.000005 Eb(Ry) = -3.795966
600
cgwf: iter = 27 grad = -0.000003 Eb(Ry) = -3.795967
601
cgwf: iter = 28 grad = -0.000005 Eb(Ry) = -3.795967
602
cgwf: iter = 29 grad = -0.000007 Eb(Ry) = -3.795967
603
cgwf: iter = 30 grad = -0.000004 Eb(Ry) = -3.795967
604
cgwf: iter = 31 grad = -0.000005 Eb(Ry) = -3.795967
605
cgwf: iter = 32 grad = -0.000001 Eb(Ry) = -3.795968
606
cgwf: iter = 33 grad = -0.000003 Eb(Ry) = -3.795968
607
cgwf: iter = 34 grad = -0.000002 Eb(Ry) = -3.795968
608
cgwf: iter = 35 grad = -0.000002 Eb(Ry) = -3.795968
609
cgwf: iter = 36 grad = -0.000002 Eb(Ry) = -3.795968
610
cgwf: iter = 37 grad = -0.000004 Eb(Ry) = -3.795968
611
cgwf: iter = 38 grad = -0.000005 Eb(Ry) = -3.795968
612
cgwf: iter = 39 grad = -0.000003 Eb(Ry) = -3.795968
613
cgwf: iter = 40 grad = -0.000001 Eb(Ry) = -3.795968
614
cgwf: iter = 41 grad = -0.000001 Eb(Ry) = -3.795969
615
616
cgwf: CG tolerance reached
617
618
denmat: qtot (before DM normalization) = 8.0000
619
ordern: qtot (after DM normalization) = 8.0000
620
621
siesta: iscf = 4
622
Eharris(eV) = -465.8460 E_KS(eV) = -465.5644 dDmax = 0.0170
623
624
625
ordern: enum = 8.0000
626
cgwf: iter = 1 grad = -0.000624 Eb(Ry) = -3.833488
627
cgwf: iter = 2 grad = -0.001183 Eb(Ry) = -3.833551
628
cgwf: iter = 3 grad = -0.000122 Eb(Ry) = -3.833565
629
cgwf: iter = 4 grad = -0.000129 Eb(Ry) = -3.833572
630
cgwf: iter = 5 grad = -0.000015 Eb(Ry) = -3.833575
631
cgwf: iter = 6 grad = -0.000008 Eb(Ry) = -3.833575
632
cgwf: iter = 7 grad = -0.000023 Eb(Ry) = -3.833576
633
cgwf: iter = 8 grad = -0.000006 Eb(Ry) = -3.833576
634
cgwf: iter = 9 grad = -0.000005 Eb(Ry) = -3.833577
635
cgwf: iter = 10 grad = -0.000004 Eb(Ry) = -3.833577
636
cgwf: iter = 11 grad = -0.000004 Eb(Ry) = -3.833577
637
cgwf: iter = 12 grad = -0.000004 Eb(Ry) = -3.833577
638
cgwf: iter = 13 grad = -0.000014 Eb(Ry) = -3.833578
639
cgwf: iter = 14 grad = -0.000006 Eb(Ry) = -3.833578
640
cgwf: iter = 15 grad = -0.000002 Eb(Ry) = -3.833578
641
cgwf: iter = 16 grad = -0.000003 Eb(Ry) = -3.833578
642
cgwf: iter = 17 grad = -0.000002 Eb(Ry) = -3.833578
643
cgwf: iter = 18 grad = -0.000003 Eb(Ry) = -3.833579
644
cgwf: iter = 19 grad = -0.000003 Eb(Ry) = -3.833579
645
cgwf: iter = 20 grad = -0.000001 Eb(Ry) = -3.833579
646
647
cgwf: CG tolerance reached
648
649
denmat: qtot (before DM normalization) = 8.0000
650
ordern: qtot (after DM normalization) = 8.0000
651
652
siesta: iscf = 5
653
Eharris(eV) = -465.8384 E_KS(eV) = -465.6334 dDmax = 0.0083
654
655
656
ordern: enum = 8.0000
657
cgwf: iter = 1 grad = -0.000068 Eb(Ry) = -3.845045
658
cgwf: iter = 2 grad = -0.000149 Eb(Ry) = -3.845051
659
cgwf: iter = 3 grad = 0.000375 Eb(Ry) = -3.845050
660
cgwf: iter = 4 grad = -0.000331 Eb(Ry) = -3.845050
661
cgwf: iter = 5 grad = -0.000018 Eb(Ry) = -3.845053
662
cgwf: iter = 6 grad = -0.000002 Eb(Ry) = -3.845054
663
cgwf: iter = 7 grad = -0.000001 Eb(Ry) = -3.845054
664
cgwf: iter = 8 grad = -0.000001 Eb(Ry) = -3.845054
665
cgwf: iter = 9 grad = -0.000002 Eb(Ry) = -3.845054
666
667
cgwf: CG tolerance reached
668
669
denmat: qtot (before DM normalization) = 8.0000
670
ordern: qtot (after DM normalization) = 8.0000
671
672
siesta: iscf = 6
673
Eharris(eV) = -465.8376 E_KS(eV) = -465.6845 dDmax = 0.0065
674
675
676
ordern: enum = 8.0000
677
cgwf: iter = 1 grad = -0.000009 Eb(Ry) = -3.848419
678
cgwf: iter = 2 grad = -0.000011 Eb(Ry) = -3.848420
679
cgwf: iter = 3 grad = -0.000003 Eb(Ry) = -3.848420
680
cgwf: iter = 4 grad = -0.000002 Eb(Ry) = -3.848420
681
cgwf: iter = 5 grad = -0.000002 Eb(Ry) = -3.848420
682
cgwf: iter = 6 grad = -0.000001 Eb(Ry) = -3.848420
683
684
cgwf: CG tolerance reached
685
686
denmat: qtot (before DM normalization) = 8.0000
687
ordern: qtot (after DM normalization) = 8.0000
688
689
siesta: iscf = 7
690
Eharris(eV) = -465.8375 E_KS(eV) = -465.7227 dDmax = 0.0046
691
692
693
ordern: enum = 8.0000
694
cgwf: iter = 1 grad = -0.000002 Eb(Ry) = -3.849244
695
cgwf: iter = 2 grad = -0.000002 Eb(Ry) = -3.849244
696
cgwf: iter = 3 grad = 0.000000 Eb(Ry) = -3.849244
697
698
cgwf: CG tolerance reached
699
700
denmat: qtot (before DM normalization) = 8.0000
701
ordern: qtot (after DM normalization) = 8.0000
702
703
siesta: iscf = 8
704
Eharris(eV) = -465.8375 E_KS(eV) = -465.7514 dDmax = 0.0035
705
706
707
ordern: enum = 8.0000
708
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.849667
709
710
cgwf: CG tolerance reached
711
712
denmat: qtot (before DM normalization) = 8.0000
713
ordern: qtot (after DM normalization) = 8.0000
714
715
siesta: iscf = 9
716
Eharris(eV) = -465.8375 E_KS(eV) = -465.7730 dDmax = 0.0027
717
718
719
ordern: enum = 8.0000
720
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.849962
721
722
cgwf: CG tolerance reached
723
724
denmat: qtot (before DM normalization) = 8.0000
725
ordern: qtot (after DM normalization) = 8.0000
726
727
siesta: iscf = 10
728
Eharris(eV) = -465.8375 E_KS(eV) = -465.7891 dDmax = 0.0020
729
730
731
ordern: enum = 8.0000
732
cgwf: iter = 1 grad = -0.000002 Eb(Ry) = -3.850106
733
734
cgwf: CG tolerance reached
735
736
denmat: qtot (before DM normalization) = 8.0000
737
ordern: qtot (after DM normalization) = 8.0000
738
739
siesta: iscf = 11
740
Eharris(eV) = -465.8375 E_KS(eV) = -465.8012 dDmax = 0.0015
741
742
743
ordern: enum = 8.0000
744
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850195
745
746
cgwf: CG tolerance reached
747
748
denmat: qtot (before DM normalization) = 8.0000
749
ordern: qtot (after DM normalization) = 8.0000
750
751
siesta: iscf = 12
752
Eharris(eV) = -465.8375 E_KS(eV) = -465.8103 dDmax = 0.0012
753
754
755
ordern: enum = 8.0000
756
cgwf: iter = 1 grad = -0.000002 Eb(Ry) = -3.850217
757
758
cgwf: CG tolerance reached
759
760
denmat: qtot (before DM normalization) = 8.0000
761
ordern: qtot (after DM normalization) = 8.0000
762
763
siesta: iscf = 13
764
Eharris(eV) = -465.8375 E_KS(eV) = -465.8171 dDmax = 0.0009
765
766
767
ordern: enum = 8.0000
768
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850220
769
770
cgwf: CG tolerance reached
771
772
denmat: qtot (before DM normalization) = 8.0000
773
ordern: qtot (after DM normalization) = 8.0000
774
775
siesta: iscf = 14
776
Eharris(eV) = -465.8374 E_KS(eV) = -465.8221 dDmax = 0.0007
777
778
779
ordern: enum = 8.0000
780
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850185
781
782
cgwf: CG tolerance reached
783
784
denmat: qtot (before DM normalization) = 8.0000
785
ordern: qtot (after DM normalization) = 8.0000
786
787
siesta: iscf = 15
788
Eharris(eV) = -465.8375 E_KS(eV) = -465.8260 dDmax = 0.0005
789
790
791
ordern: enum = 8.0000
792
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850152
793
794
cgwf: CG tolerance reached
795
796
denmat: qtot (before DM normalization) = 8.0000
797
ordern: qtot (after DM normalization) = 8.0000
798
799
siesta: iscf = 16
800
Eharris(eV) = -465.8375 E_KS(eV) = -465.8288 dDmax = 0.0004
801
802
803
ordern: enum = 8.0000
804
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850104
805
806
cgwf: CG tolerance reached
807
808
denmat: qtot (before DM normalization) = 8.0000
809
ordern: qtot (after DM normalization) = 8.0000
810
811
siesta: iscf = 17
812
Eharris(eV) = -465.8375 E_KS(eV) = -465.8310 dDmax = 0.0003
813
814
815
ordern: enum = 8.0000
816
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.850066
817
818
cgwf: CG tolerance reached
819
820
denmat: qtot (before DM normalization) = 8.0000
821
ordern: qtot (after DM normalization) = 8.0000
822
823
siesta: iscf = 18
824
Eharris(eV) = -465.8375 E_KS(eV) = -465.8326 dDmax = 0.0003
825
826
827
ordern: enum = 8.0000
828
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.850025
829
830
cgwf: CG tolerance reached
831
832
denmat: qtot (before DM normalization) = 8.0000
833
ordern: qtot (after DM normalization) = 8.0000
834
835
siesta: iscf = 19
836
Eharris(eV) = -465.8375 E_KS(eV) = -465.8338 dDmax = 0.0002
837
838
839
ordern: enum = 8.0000
840
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.849994
841
842
cgwf: CG tolerance reached
843
844
denmat: qtot (before DM normalization) = 8.0000
845
ordern: qtot (after DM normalization) = 8.0000
846
847
siesta: iscf = 20
848
Eharris(eV) = -465.8375 E_KS(eV) = -465.8348 dDmax = 0.0002
849
850
851
ordern: enum = 8.0000
852
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.849966
853
854
cgwf: CG tolerance reached
855
856
denmat: qtot (before DM normalization) = 8.0000
857
ordern: qtot (after DM normalization) = 8.0000
858
859
siesta: iscf = 21
860
Eharris(eV) = -465.8375 E_KS(eV) = -465.8354 dDmax = 0.0001
861
862
863
ordern: enum = 8.0000
864
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.849948
865
866
cgwf: CG tolerance reached
867
868
denmat: qtot (before DM normalization) = 8.0000
869
ordern: qtot (after DM normalization) = 8.0000
870
871
siesta: iscf = 22
872
Eharris(eV) = -465.8375 E_KS(eV) = -465.8359 dDmax = 0.0001
873
874
875
ordern: enum = 8.0000
876
cgwf: iter = 1 grad = -0.000001 Eb(Ry) = -3.849931
877
878
cgwf: CG tolerance reached
879
880
denmat: qtot (before DM normalization) = 8.0000
881
ordern: qtot (after DM normalization) = 8.0000
882
883
siesta: iscf = 23
884
Eharris(eV) = -465.8375 E_KS(eV) = -465.8363 dDmax = 0.0001
885
886
887
ordern: enum = 8.0000
888
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.849923
889
890
cgwf: CG tolerance reached
891
892
denmat: qtot (before DM normalization) = 8.0000
893
ordern: qtot (after DM normalization) = 8.0000
894
895
siesta: iscf = 24
896
Eharris(eV) = -465.8375 E_KS(eV) = -465.8366 dDmax = 0.0001
897
898
899
ordern: enum = 8.0000
900
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.849915
901
902
cgwf: CG tolerance reached
903
904
denmat: qtot (before DM normalization) = 8.0000
905
ordern: qtot (after DM normalization) = 8.0000
906
907
siesta: iscf = 25
908
Eharris(eV) = -465.8375 E_KS(eV) = -465.8368 dDmax = 0.0001
909
910
911
ordern: enum = 8.0000
912
cgwf: iter = 1 grad = 0.000000 Eb(Ry) = -3.849911
913
914
cgwf: CG tolerance reached
915
916
denmat: qtot (before DM normalization) = 8.0000
917
ordern: qtot (after DM normalization) = 8.0000
918
919
siesta: iscf = 26
920
Eharris(eV) = -465.8375 E_KS(eV) = -465.8370 dDmax = 0.0001
921
922
923
siesta: E_KS(eV) = -465.8370
884
924
885
925
siesta: Atomic forces (eV/Ang):
886
1 -0.000022 -0.473050 0.000046
887
2 0.821930 0.283040 0.000004
888
3 -0.821927 0.283041 -0.000003
889
----------------------------------------
890
Tot -0.000019 0.093031 0.000047
891
----------------------------------------
892
Max 0.821930
893
Res 0.439082 [ sqrt( Sum f_i^2 / 3N ) ]
926
----------------------------------------
927
Tot -0.000002 0.056378 -0.000001
928
----------------------------------------
929
Max 0.698273
930
Res 0.385872 sqrt( Sum f_i^2 / 3N )
931
----------------------------------------
932
Max 0.698273 constrained
933
934
siesta: Temp_ion = 0.000 K
894
935
895
936
siesta: Program's energy decomposition (eV):
896
937
siesta:-Eions = -815.854478
897
siesta: Ena = 175.155512
898
siesta: Ekin = 350.759824
899
siesta: Enl = -61.950480
900
siesta: DEna = -1.764041
901
siesta: DUscf = 0.727086
938
siesta: Ena = 175.155496
939
siesta: Ekin = 350.746197
940
siesta: Enl = -61.946563
941
siesta: DEna = -1.756906
942
siesta: DUscf = 0.727406
902
943
siesta: DUext = 0.000000
903
siesta: Exc = -112.909036
944
siesta: Exc = -112.908154
904
945
siesta: eta*DQ = 0.000000
946
siesta: Emadel = 0.000000
905
947
siesta: Ekinion = 0.000000
906
siesta: Eharris = -465.836262
907
siesta: Etot = -465.835615
908
siesta: FreeEng = -465.835615
948
siesta: Eharris = -465.837488
949
siesta: Etot = -465.837003
950
siesta: FreeEng = -465.837003
909
951
910
952
siesta: Final energy (eV):
911
siesta: Kinetic = 350.759824
912
siesta: Hartree = 382.600214
953
siesta: Kinetic = 350.746197
954
siesta: Hartree = 382.597949
913
955
siesta: Ext. field = 0.000000
914
siesta: Exch.-corr. = -112.909036
915
siesta: Ion-electron = -1072.782092
916
siesta: Ion-ion = -13.504524
956
siesta: Exch.-corr. = -112.908154
957
siesta: Ion-electron = -1072.768277
958
siesta: Ion-ion = -13.504717
917
959
siesta: Ekinion = 0.000000
918
siesta: Total = -465.835615
960
siesta: Total = -465.837003
919
961
920
962
siesta: Atomic forces (eV/Ang):
921
siesta: 1 -0.000022 -0.473050 0.000046
922
siesta: 2 0.821930 0.283040 0.000004
923
siesta: 3 -0.821927 0.283041 -0.000003
963
siesta: 1 0.000011 -0.473726 -0.000002
964
siesta: 2 0.698259 0.265052 -0.000002
965
siesta: 3 -0.698273 0.265052 0.000003
924
966
siesta: ----------------------------------------
925
siesta: Tot -0.000019 0.093031 0.000047
967
siesta: Tot -0.000002 0.056378 -0.000001
926
968
927
969
siesta: Stress tensor (eV/Ang**3):
928
siesta: -0.012553 0.000000 0.000000
929
siesta: 0.000000 -0.002232 0.000000
930
siesta: 0.000000 0.000000 0.014000
970
siesta: -0.012486 0.000000 0.000000
971
siesta: 0.000000 -0.002236 0.000000
972
siesta: 0.000000 0.000000 0.013993
931
973
932
siesta: Cell volume = 235.378012 Ang**3
974
siesta: Cell volume = 235.378012 Ang**3
933
975
934
976
siesta: Pressure:
935
977
siesta: Solid Molecule Units
936
siesta: 0.00000285 -0.00002101 Ry/Bohr**3
937
siesta: 0.00026165 -0.00192906 eV/Ang**3
938
siesta: 0.41919745 -3.09055356 kBar
978
siesta: 0.00000265 -0.00001819 Ry/Bohr**3
979
siesta: 0.00024308 -0.00167030 eV/Ang**3
980
siesta: 0.38946395 -2.67614403 kBar
939
981
940
siesta: Electric dipole (a.u.) = 0.000000 0.558569 0.000000
941
siesta: Electric dipole (Debye) = 0.000000 1.419742 0.000000
982
siesta: Electric dipole (a.u.) = -0.000001 0.558923 0.000002
983
siesta: Electric dipole (Debye) = -0.000002 1.420642 0.000004
942
984
943
985
timer: CPU execution times:
944
986
timer: Routine Calls Time/call Tot.time %
945
timer: siesta 1 14.839 14.839 100.00
946
timer: bands 2 0.000 0.001 0.01
947
timer: IterMD 1 13.888 13.888 93.59
948
timer: IterSCF 25 0.555 13.865 93.44
949
timer: nlefsm 2 2.115 4.229 28.50
950
timer: DHSCF 25 0.217 5.426 36.56
951
timer: POISON 27 0.030 0.815 5.49
952
timer: DHSCF2 1 0.221 0.221 1.49
953
timer: REORD 202 0.001 0.109 0.74
954
timer: RFFT 52 0.014 0.719 4.85
955
timer: DHSCF3 25 0.176 4.391 29.59
956
timer: rhoofd 25 0.055 1.382 9.31
957
timer: CELLXC 25 0.018 0.440 2.97
958
timer: vmat 25 0.055 1.377 9.28
959
timer: gradient 365 0.000 0.109 0.74
960
timer: ener3 340 0.000 0.128 0.86
961
timer: denmat 25 0.006 0.151 1.02
962
timer: DHSCF4 1 0.780 0.780 5.26
963
timer: dfscf 46 0.012 0.557 3.76
987
timer: siesta 1 13.888 13.888 100.00
988
timer: bands 2 0.001 0.002 0.01
989
timer: IterMD 1 12.774 12.774 91.98
990
timer: hsparse 1 0.011 0.011 0.08
991
timer: IterSCF 26 0.490 12.742 91.75
992
timer: nlefsm 2 2.098 4.197 30.22
993
timer: DHSCF 26 0.160 4.169 30.02
994
timer: POISON 28 0.030 0.847 6.10
995
timer: DHSCF2 1 0.239 0.239 1.72
996
timer: REORD 210 0.001 0.129 0.93
997
timer: RFFT 54 0.014 0.750 5.40
998
timer: DHSCF3 26 0.121 3.138 22.59
999
timer: rhoofd 26 0.027 0.707 5.09
1000
timer: CELLXC 26 0.019 0.489 3.52
1001
timer: vmat 26 0.027 0.692 4.98
1002
timer: gradient 355 0.000 0.088 0.63
1003
timer: ener3 328 0.000 0.129 0.93
1004
timer: denmat 26 0.001 0.015 0.11
1005
timer: DHSCF4 1 0.757 0.757 5.45
1006
timer: dfscf 46 0.011 0.522 3.76
964
1007
965
1008
966
rsiesta: Run-time errors and warnings:
967
redata: WARNING: No valid lattice constant specified
968
redata: WARNING: Cell will be generated automatically
969
970
971
1009
prdate: PROGRAM = siesta, SYSTEM = cefeo.fmc.uam.es
972
prdate: DATE = Fri Mar 13 13:29:55 MET 1998
1010
prdate: DATE = Mon Apr 19 18:09:54 MET DST 1999
973
1011
Loggerhead is a web-based interface for Breezy
Version: 2.0.1