[Smeagol-discuss] I can not sure what kind of error is this?
김명자
mjkim9799 at gmail.com
Mon Apr 20 17:55:30 IST 2009
Dear Ivan
I attach two outputs. I wonder if it depends on the version of siesta and
smeagol.
For your test files,
/home/joonho/smeagol.1.0/smeagol_examples/Au_wire_4kp/leads
The second half is different one.
Thank you,
Joonho
[joonho at gauss leads]$ smeagol < Auwire_leads.fdf
SIESTA 1.3 -- [Release] (30 Jul 2003)
Architecture : intel-mkl
Compiler flags:
SERIAL version
* Running in serial mode
>> Start of run: 20-APR-2009 13:27:57
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file
****************************
# Sample SMEAGOL input file
# Ivan Rungger, February 2008
SystemName Au wire # Descriptive name of the
system
SystemLabel Au.leads # Short name for
naming files
NumberOfAtoms 2
NumberOfSpecies 1 # Number of species
PAO.BasisType split # Type of basis ('nones',
'nonodes', 'split')
PAO.SplitNorm 0.15 # Amount of norm carried by
the second zeta
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Au 1
n=6 0 1 P 0 E 20 4
5.5
%endblock PAO.Basis
%block PS.lmax
Au 1
%endblock PS.lmax
LatticeConstant 1.000 Ang
%block LatticeVectors
12.000 0.000 0.000 1
0.000 12.000 0.000 1
0.000 0.000 5.600 1
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1 Au 1
0.000 0.000 2.800 1 Au 2
%endblock AtomicCoordinatesAndAtomicSpecies
#kgrid_cutoff 10 Ang
%block kgrid_Monkhorst_Pack
2 0 0 0.0
0 2 0 0.0
0 0 30 0.0
%endblock kgrid_Monkhorst_Pack
xc.functional LDA # 'LDA', 'GGA'
xc.authors CA # 'CA'='PZ', 'PW92', 'PBE'
SpinPolarized T # 'T', 'F'
FixSpin F
#TotalSpin 0.0
NonCollinearSpin F # 'T', 'F'
MeshCutoff 200 Ry # Equivalent plane
wave cutoff for the grid
MaxSCFIterations 10000
DM.MixingWeight 0.1
DM.NumberPulay 4 # Pulay convergency accelerator
DM.MixSCF1 F
MixHamiltonian F
DM.PulayOnFile F # Store in memory ('F') or
in files ('T')
#DM.NumberKick 30
#DM.KickMixingWeight 0.1
DM.Tolerance 0.5E-5
NeglNonOverlapInt F # 'F'=do not neglect
SolutionMethod diagon
ElectronicTemperature 300 K # Default value
DM.UseSaveDM T
#MD.UseSaveXV T
#MD.UseSaveCG T
WriteForces T
WriteCoorXmol T # Write Atoms coordinates
SaveElectrostaticPotential T
#SaveHS T # Save the Hamiltonian and
Overlap matrices
SaveRho T # Save the valence
pseudocharge density
#SaveDeltaRho T
#WriteDenchar T # Write Denchar output
WriteMullikenPop 1 #write mulliken population of aromic and
orbital charges
#ParallelOverK T
#MullikenInSCF T
#MD.TypeOfRun CG # Type of MD Run.
'CG'=conjugate gradients
#MD.NumCGsteps 50 # Number of conjugate
gradient minimization
#MD.MaxCGDispl 0.2 Bohr # Maximum atomic
displacement
#MD.MaxForceTol 0.04 eV/Ang # Force Tollerance
#MD.MaxStressTol 0.01 GPa # Stress Tollerance
#MD.VariableCell F # Unit cell relaxation
#MD.TargetPressure 0.1 GPa
#WriteMDXmol T # Write Coordinate for movie
#WriteMDhistory T # Molecular Dynamics Trajectory
#%block LocalDensityOfStates
# -15.00 15.00 eV
#%endblock LocalDensityOfStates
#:%block ProjectedDensityOfStates
# -20.00 10.00 0.200 500 eV
#%endblock ProjectedDensityOfStates
#-----
#smeagol
#-----
BulkTransport T
BulkLeads LR
InitTransport T
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: Au wire
reinit:
-----------------------------------------------------------------------
reinit: System Label: Au.leads
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Au Atomic number: 79
Ground state valence configuration: 6s01 5d10
Reading pseudopotential information in formatted form from Au.psf
Semicore shell(s) with ** electrons included in the valence for
Au
relmxkb: Read Max KB Ang. Momentum= 1 for species Au
<basis_specs>
===============================================================================
Au Z= 79 Mass= 196.97 Charge= 0.0000
Lmxo=0 Lmxkb=1 BasisType=split Semic=T
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=1 polorb=0
vcte: 20.000
rinn: 4.0000
rcs: 5.5000
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Au (Z = 79)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
6s( 1.00) rc: 2.29
6p( 0.00) rc: 2.29
Total valence charge: 1.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 7.714087
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 6.3158
V l=1 = -2*Zval/r beyond r= 6.3158
All V_l potentials equal beyond r= 2.2661
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 6.3158
Using large-core scheme for Vlocal
atom: Estimated core radius 6.31575
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 6.72309
atom: Maximum radius for r*vlocal+2*Zval: 6.39520
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.352642 el= -0.445660 Ekb= 4.785126 kbcos= 0.279017
l= 1 rc= 2.352642 el= -0.065043 Ekb= 2.856109 kbcos= 0.217743
KBgen: Total number of Kleinman-Bylander projectors: 4
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 5.504393
energy = -0.392859
kinetic = 0.507951
potential(screened) = -0.900809
potential(ionic) = -0.802802
atom: Total number of Sankey-type orbitals: 1
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 6.475639
Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna =
6.47564
Vna: WARNING: Cut-off radius for charge density = 5.50439
Vna: WARNING: Check atom: Look for the sentence:
Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL
Vna: WARNING: Increasing the tolerance parameter EPS
Vna: WARNING: might be a good idea
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 79 Au # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Au 1 # Species label, number of l-shells
n=6 0 1 # n, l, Nzeta
5.504
1.000
%endblock PAO.Basis
prinput:
----------------------------------------------------------------------
siesta: ******************** Simulation parameters
****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
redata: Number of spin components = 2
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = Atomic and Orbital charges
redata: Mesh Cutoff = 200.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 10000
redata: One Pulay mixing every = 4 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000005
redata: Antiferro initial spin density = F
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = Verlet MD run
redata: Initial MD time step = 1
redata: Final MD time step = 1
redata: Length of MD time step = 1.0000 fs
redata: Length of MD time step = 1.0000 fs
redata: Initial Temperature of MD run = 0.0000 K
redata: Perform a MD quench = F
redata:
***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 0.00000 0.00000 5.29124 1 2
initatomlists: Number of atoms, orbitals, and projectors: 2 2 8
siesta: System type = chain
siesta: k-grid: Number of k-points = 64
siesta: k-grid: Cutoff = 12.000 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 2 0 0 0.000
siesta: k-grid: 0 2 0 0.000
siesta: k-grid: 0 0 30 0.000
siesta: overlap: rmaxh veclen direction
siesta: overlap: 15.7141 22.6767 1
smeagol: The size of the cell is being expanded
smeagol: along the perpendicular direction to
smeagol: perform transport calculations
siesta: overlap: rmaxh veclen direction
siesta: overlap: 15.7141 22.6767 2
smeagol: The size of the cell is being expanded
smeagol: along the perpendicular direction to
smeagol: perform transport calculations
siesta: overlap: rmaxh veclen direction
siesta: overlap: 15.7141 10.5825 3
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 54 54 216
* Maximum dynamic memory allocated = 1 MB
siesta: ===============================
Begin MD step = 1
===============================
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 54 54 216
InitMesh: MESH = 108 x 108 x 48 = 559872
InitMesh: Mesh cutoff (required, used) = 200.000 203.052 Ry
* Maximum dynamic memory allocated = 39 MB
MKL ERROR : Parameter 1 was incorrect on entry to ZHEGV
cdiag: ERROR in routine zhegv:
1 -th argument had an illegal value
Terminating due to failed diagonalisation
Stopping Program
######################################################################################
This is an output well done in another machine where I departed now. It was
compiled in parallel.
The example file is the original one in gamma/leads
######################################################################################
[joonho at dram leads]$ smeagol < Au.fdf
SIESTA 1.3.7 -- [1.3f1 release] (04 Feb 2004)
Architecture : intel9-mkl8
Compiler flags: ifort -w -mp -O2
PARALLEL version
* Running on 1 nodes in parallel
>> Start of run: 20-NOV-2007 1:37:25
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file
****************************
# Sample file for programs SIESTA
# Alexandre Rocha, May 2003
SystemName AU TRANS # Descriptive name of the
system
SystemLabel Au.chain.pol # Short name for naming
files
NumberOfAtoms 2 # Number of atoms
NumberOfSpecies 1 # Number of species
PAO.BasisType split # Type of basis ('nones',
'nonodes', 'split')
PAO.SplitNorm 0.15 # Amount of norm carried by
the second zeta
%block ChemicalSpeciesLabel
1 79 Au
%endblock ChemicalSpeciesLabel
%block PAO.Basis
Au 1
n=6 0 1
5.0
%endblock PAO.Basis
LatticeConstant 1.00 Ang
%block LatticeVectors
12.000 0.000 0.000 1
0.000 12.000 0.000 1
0.000 0.000 5.600 1
%endblock LatticeVectors
AtomicCoordinatesFormat Ang
%block AtomicCoordinatesAndAtomicSpecies
0.000 0.000 0.000 1 Au 1
0.000 0.000 2.800 1 Au 2
%endblock AtomicCoordinatesAndAtomicSpecies
#kgrid_cutoff 0. Ang
%block kgrid_Monkhorst_Pack
1 0 0 0.0
0 1 0 0.0
0 0 100 0.0
%endblock kgrid_Monkhorst_Pack
%block BandLines
1 0.000 0.000 0.000 \Gamma
100 0.000 0.000 0.500 H
%endblock BandLines
BandLinesScale ReciprocalLatticeVectors
xc.functional LDA # 'LDA', 'GGA'
xc.authors CA #'CA'='PZ', 'PW92', 'PBE'
SpinPolarized F # 'T', 'F'
FixSpin F
TotalSpin 0.0
NonCollinearSpin F # 'T', 'F'
MeshCutoff 200. Ry # Equivalent plane wave
cutoff for the grid
MaxSCFIterations 300
DM.MixingWeight 0.1
DM.NumberPulay 5 # Pulay convergency
accelerator
DM.MixSCF1 F
DM.PulayOnFile F # Store in memory ('F') or
in files ('T')
DM.Tolerance 5.0E-5
NeglNonOverlapInt T # 'F'=do not neglect
SolutionMethod diagon
ElectronicTemperature 300 K # Default value
DM.UseSaveDM F
WriteCoorXmol F
SaveElectrostaticPotential T
SaveHS F # Save the Hamiltonian and Overlap
matrices
SaveRho F # Save the valence pseudocharge
density
SaveDeltaRho F
WriteDenchar F # Write Denchar output
WriteEigenvalues F
WriteMullikenPop 0
BulkTransport T
BulkLeads LR
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name: AU TRANS
reinit:
-----------------------------------------------------------------------
reinit: System Label: Au.chain.pol
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: Au Atomic number: 79
Ground state valence configuration: 6s01 5d10
Reading pseudopotential information in formatted form from Au.psf
Semicore shell(s) with ** electrons included in the valence for
Au
For Au, standard SIESTA heuristics set lmxkb to 1
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
Au Z= 79 Mass= 196.97 Charge= 0.0000
Lmxo=0 Lmxkb=1 BasisType=split Semic=T
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=1 polorb=0
vcte: 0.0000
rinn: 0.0000
rcs: 5.0000
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for Au (Z = 79)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
read_vps: Pseudopotential generated from a relativistic atomic calculation
read_vps: There are spin-orbit pseudopotentials available
read_vps: Spin-orbit interaction is not included in this calculation
read_vps: Valence configuration (pseudopotential and basis set generation):
6s( 1.00) rc: 2.18
6p( 0.00) rc: 2.70
Total valence charge: 1.00000
read_vps: Pseudopotential includes a core correction:
read_vps: Pseudo-core for xc-correction
comcore: Pseudo-core radius Rcore= 7.714087
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 6.3158
V l=1 = -2*Zval/r beyond r= 6.3158
All V_l potentials equal beyond r= 2.6659
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 6.3158
Using large-core scheme for Vlocal
atom: Estimated core radius 6.31575
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 6.72309
atom: Maximum radius for r*vlocal+2*Zval: 6.39520
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 2.733385 el= -0.445660 Ekb= 4.436657 kbcos= 0.245793
l= 1 rc= 2.767767 el= -0.066804 Ekb= 1.997977 kbcos= 0.233697
KBgen: Total number of Kleinman-Bylander projectors: 4
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 6s
izeta = 1
lambda = 1.000000
rc = 4.980577
energy = -0.373676
kinetic = 0.531569
potential(screened) = -0.905245
potential(ionic) = -1.155475
atom: Total number of Sankey-type orbitals: 1
atm_pop: Valence configuration(local Pseudopot. screening):
6s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 6.475639
Vna: WARNING: Cut-off radius for the neutral-atom potential, rVna =
6.47564
Vna: WARNING: Cut-off radius for charge density = 4.98058
Vna: WARNING: Check atom: Look for the sentence:
Vna: WARNING: LOCAL NEUTRAL-ATOM PSEUDOPOTENTIAL
Vna: WARNING: Increasing the tolerance parameter EPS
Vna: WARNING: might be a good idea
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 79 Au # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Au 1 # Species label, number of l-shells
n=6 0 1 # n, l, Nzeta
4.981
1.000
%endblock PAO.Basis
prinput:
----------------------------------------------------------------------
siesta: ******************** Simulation parameters
****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including defect values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 200.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 300
redata: One Pulay mixing every = 5 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = 0.1000
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000050
redata: Use continuation files for DM = F
redata: Neglect nonoverlap interactions = T
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = F
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = Verlet MD run
redata: Initial MD time step = 1
redata: Final MD time step = 1
redata: Length of MD time step = 1.0000 fs
redata: Length of MD time step = 1.0000 fs
redata: Initial Temperature of MD run = 0.0000 K
redata: Perform a MD quench = F
redata:
***********************************************************************
siesta: Atomic coordinates (Bohr) and species
siesta: 0.00000 0.00000 0.00000 1 1
siesta: 0.00000 0.00000 5.29124 1 2
initatomlists: Number of atoms, orbitals, and projectors: 2 2 8
* ProcessorY, Blocksize: 1 2
siesta: System type = chain
siesta: k-grid: Number of k-points = 51
siesta: k-grid: Cutoff = 6.000 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 1 0 0 0.000
siesta: k-grid: 0 1 0 0.000
siesta: k-grid: 0 0 100 0.000
siesta: overlap: rmaxh veclen direction
siesta: overlap: 9.9612 22.6767 1
siesta: overlap: rmaxh veclen direction
siesta: overlap: 9.9612 22.6767 2
siesta: overlap: rmaxh veclen direction
siesta: overlap: 9.9612 10.5825 3
smeagol: The size of the cell is being expande
smeagol: to perform transport calculation
superc: Internal auxiliary supercell: 1 x 1 x 3 = 3
superc: Number of atoms, orbitals, and projectors: 6 6 24
* Maximum dynamic memory allocated = 1 MB
siesta: ===============================
Begin MD step = 1
===============================
superc: Internal auxiliary supercell: 1 x 1 x 3 = 3
superc: Number of atoms, orbitals, and projectors: 6 6 24
InitMesh: MESH = 108 x 108 x 48 = 559872
InitMesh: Mesh cutoff (required, used) = 200.000 203.052 Ry
* Maximum dynamic memory allocated = 36 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Eions = 162.389599
siesta: Ena = 129.964549
siesta: Ekin = 14.450886
siesta: Enl = 9.558743
siesta: DEna = 0.000000
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -11.661736
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Eharris = -22.857342
siesta: Etot = -20.077158
siesta: FreeEng = -20.077158
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -22.8573 -20.0772 -20.0772 0.5197 -5.6242
timer: Routine,Calls,Time,% = IterSCF 1 1.500 89.29
siesta: 2 -22.8641 -22.8641 -22.8651 0.0000 -5.4957
siesta: E_KS(eV) = -22.8641
siesta: E_KS - E_eggbox = -22.8641
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot 0.023290 0.023290 0.045040
----------------------------------------
Max 0.022520
Res 0.016107 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.022520 constrained
siesta: Stress tensor (static) (eV/Ang**3):
-0.000161 -0.000004 -0.000006
-0.000004 -0.000161 -0.000006
-0.000006 -0.000006 0.019042
siesta: Pressure (static): -9.99753540 kBar
siesta: Stress tensor (total) (eV/Ang**3):
-0.000161 -0.000004 -0.000006
-0.000004 -0.000161 -0.000006
-0.000006 -0.000006 0.019042
siesta: Pressure (total): -9.99753540 kBar
siesta: Temp_ion = 0.000 K
* Maximum dynamic memory allocated = 36 MB
siesta: Eigenvalues (eV):
ik is eps
1 1 -7.58 -1.71
2 1 -7.58 -1.71
3 1 -7.57 -1.72
4 1 -7.57 -1.73
5 1 -7.56 -1.75
6 1 -7.56 -1.77
7 1 -7.55 -1.80
8 1 -7.54 -1.83
9 1 -7.53 -1.87
10 1 -7.51 -1.92
11 1 -7.50 -1.96
12 1 -7.48 -2.02
13 1 -7.46 -2.07
14 1 -7.44 -2.13
15 1 -7.42 -2.20
16 1 -7.40 -2.26
17 1 -7.37 -2.34
18 1 -7.35 -2.41
19 1 -7.32 -2.49
20 1 -7.29 -2.57
21 1 -7.26 -2.65
22 1 -7.22 -2.74
23 1 -7.19 -2.83
24 1 -7.15 -2.92
25 1 -7.11 -3.01
26 1 -7.07 -3.10
27 1 -7.03 -3.20
28 1 -6.99 -3.30
29 1 -6.94 -3.39
30 1 -6.89 -3.49
31 1 -6.84 -3.59
32 1 -6.79 -3.69
33 1 -6.74 -3.79
34 1 -6.69 -3.89
35 1 -6.63 -3.99
36 1 -6.57 -4.09
37 1 -6.51 -4.19
38 1 -6.45 -4.29
39 1 -6.39 -4.39
40 1 -6.32 -4.49
41 1 -6.26 -4.58
42 1 -6.19 -4.68
43 1 -6.12 -4.78
44 1 -6.05 -4.87
45 1 -5.97 -4.96
46 1 -5.90 -5.06
47 1 -5.82 -5.15
48 1 -5.74 -5.24
49 1 -5.66 -5.32
50 1 -5.58 -5.41
51 1 -5.50 -5.50
siesta: Fermi energy = -5.495716 eV
siesta: Program's energy decomposition (eV):
siesta:-Eions = -162.389599
siesta: Ena = 129.964549
siesta: Ekin = 11.968216
siesta: Enl = 8.783940
siesta: DEna = 0.523944
siesta: DUscf = 0.038573
siesta: DUext = 0.000000
siesta: Exc = -11.753678
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -22.864055
siesta: Etot = -22.864055
siesta: FreeEng = -22.865122
siesta: Final energy (eV):
siesta: Kinetic = 11.968216
siesta: Hartree = 10.598417
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -11.753678
siesta: Ion-electron = -34.259679
siesta: Ion-ion = 0.582668
siesta: Ekinion = 0.000000
siesta: Total = -22.864055
siesta: Stress tensor (static) (eV/Ang**3):
siesta: -0.000161 -0.000004 -0.000006
siesta: -0.000004 -0.000161 -0.000006
siesta: -0.000006 -0.000006 0.019042
siesta: Cell volume = 806.400000 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00006796 -0.00006796 Ry/Bohr**3
siesta: -0.00623990 -0.00623990 eV/Ang**3
siesta: -9.99753540 -9.99753540 kBar
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
siesta: Electric dipole (Debye) = 0.000000 0.000000 0.000000
0 1
The transport is along the z direction.
* Maximum dynamic memory allocated : Node 0 = 36 MB
* Maximum memory occured during redistribXZ
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 4.490 4.490 100.00
timer: Setup 1 0.180 0.180 4.01
timer: bands 3 0.000 0.000 0.00
timer: writewave 1 0.000 0.000 0.00
timer: KSV_init 1 0.000 0.000 0.00
timer: IterMD 1 2.990 2.990 66.59
timer: hsparse 2 0.000 0.000 0.00
timer: overfsm 2 0.000 0.000 0.00
timer: IterSCF 3 0.997 2.990 66.59
timer: kinefsm 2 0.000 0.000 0.00
timer: nlefsm 2 0.005 0.010 0.22
timer: DHSCF 4 1.070 4.280 95.32
timer: DHSCF1 1 0.250 0.250 5.57
timer: DHSCF2 2 0.625 1.250 27.84
timer: REORD 46 0.002 0.110 2.45
timer: POISON 6 0.427 2.560 57.02
timer: DHSCF3 4 0.632 2.530 56.35
timer: rhoofd 4 0.005 0.020 0.45
timer: CELLXC 4 0.075 0.300 6.68
timer: vmat 3 0.007 0.020 0.45
timer: diagon 3 0.007 0.020 0.45
timer: cdiag 407 0.000 0.010 0.22
timer: DHSCF4 1 0.250 0.250 5.57
timer: dfscf 1 0.100 0.100 2.23
>> End of run: 20-NOV-2007 1:37:30
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