Dear users
I want to calculate vibration frequency for coronene molecule, so at first an
optimization computation was run and then a FC computation, but the
coronene.FC file is empty. Could anyone help me???
best regards
Nasri
========================== FDF =====================================
SystemLabel coroneneFC
NumberOfAtoms 36
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
1.255000000 3.558000000 0.000000000 1
-0.000000000 2.864000000 0.000000000 1
-0.000000000 1.435000000 0.000000000 1
1.243000000 0.718000000 0.000000000 1
2.480000000 1.432000000 0.000000000 1
2.454000000 2.866000000 0.000000000 1
-1.243000000 0.718000000 0.000000000 1
1.243000000 -0.718000000 0.000000000 1
-0.000000000 -1.435000000 0.000000000 1
-1.243000000 -0.718000000 0.000000000 1
-0.000000000 -2.864000000 0.000000000 1
1.255000000 -3.558000000 0.000000000 1
2.454000000 -2.866000000 0.000000000 1
2.480000000 -1.432000000 0.000000000 1
3.709000000 -0.692000000 0.000000000 1
3.709000000 0.692000000 0.000000000 1
4.648000000 1.240000000 0.000000000 2
4.648000000 -1.240000000 0.000000000 2
1.250000000 4.646000000 0.000000000 2
3.398000000 3.406000000 0.000000000 2
1.250000000 -4.646000000 0.000000000 2
3.398000000 -3.406000000 0.000000000 2
-1.255000000 3.558000000 0.000000000 1
-2.454000000 2.866000000 0.000000000 1
-2.480000000 1.432000000 0.000000000 1
-1.250000000 4.646000000 0.000000000 2
-3.398000000 3.406000000 0.000000000 2
-3.709000000 0.692000000 0.000000000 1
-3.709000000 -0.692000000 0.000000000 1
-2.480000000 -1.432000000 0.000000000 1
-4.648000000 1.240000000 0.000000000 2
-4.648000000 -1.240000000 0.000000000 2
-1.255000000 -3.558000000 0.000000000 1
-1.250000000 -4.646000000 0.000000000 2
-2.454000000 -2.866000000 0.000000000 1
-3.398000000 -3.406000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
PAO.BasisType split
PAO.BasisSize DZP
SolutionMethod diagon
PAO.SplitNorm 0.150000
PAO.EnergyShift 0.020000 Ry
Harris_functional false
XC.functional LDA
XC.Authors PZ
SpinPolarized false
MeshCutoff 250.000000 Ry
ElectronicTemperature 300.000000 K
MaxSCFIterations 50
DM.NumberPulay 0
DM.MixingWeight 0.250000
MD.TypeOfRun FC
MD.VariableCell false
MD.NumCGsteps 18831536
MD.MaxCGDispl 0.200000 Bohr
MD.PreconditionVariableCell 5.000000 Ang
MD.MaxStressTol 1.000000 GPa
MD.UseSaveXV false
%block MD.TargetStress
-1.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000
%endblock MD.TargetStress
MD.MaxForceTol 0.040000 eV/Ang
MD.InitialTimeStep 1
MD.FinalTimeStep 1
MD.LengthTimeStep 1 fs
MD.InitialTemperature 0.000000 K
MD.Quench false
MD.TargetTemperature 0.000000 K
MD.NoseMass 100.000000 Ry*fs**2
MD.ParrinelloRahmanMass 100.000000 Ry*fs**2
MD.AnnealOption TemperatureandPressure
MD.TauRelax 100.000000 fs
MD.BulkModulus 100.000000 Ry/Bohr**3
MD.TargetPressure 0.000000 GPa
MD.FCDispl 0.040000 Bohr
MD.FCfirst 1
MD.FClast 0
UseSaveData true
WriteCoorInital true
WriteCoorStep false
WriteForces false
WriteKpoints true
WriteEigenvalues false
WriteKbands false
WriteBands false
WriteWaveFunctions false
WriteMullikenPop 0
WriteDM true
WriteCoorXmol false
WriteCoorCerius true
WriteMDXmol false
WriteMDhistory true
%block ProjectedDensityOfStates
-23.00 50.00 0.100 1000 eV
%endblock ProjectedDensityOfStates
%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling
writedensityofstate true
NumberOfEigenStates 1000
============================= out =======================================
Siesta Version: siesta-3.2
Architecture : x86_64-unknown-linux-gnu--unknown
Compiler flags: f95 -g -O2
SERIAL version
* Running in serial mode
>> Start of run: 24-AUG-2015 8:36:57
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file
****************************
# Created by GDIS version 0.90.0
#
# *** should be changed ***
SystemLabel coroneneFC
NumberOfAtoms 36
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 6 C
2 1 H
%endblock ChemicalSpeciesLabel
AtomicCoordinatesFormat NotScaledCartesianAng
%block AtomicCoordinatesAndAtomicSpecies
1.255000000 3.558000000 0.000000000 1
-0.000000000 2.864000000 0.000000000 1
-0.000000000 1.435000000 0.000000000 1
1.243000000 0.718000000 0.000000000 1
2.480000000 1.432000000 0.000000000 1
2.454000000 2.866000000 0.000000000 1
-1.243000000 0.718000000 0.000000000 1
1.243000000 -0.718000000 0.000000000 1
-0.000000000 -1.435000000 0.000000000 1
-1.243000000 -0.718000000 0.000000000 1
-0.000000000 -2.864000000 0.000000000 1
1.255000000 -3.558000000 0.000000000 1
2.454000000 -2.866000000 0.000000000 1
2.480000000 -1.432000000 0.000000000 1
3.709000000 -0.692000000 0.000000000 1
3.709000000 0.692000000 0.000000000 1
4.648000000 1.240000000 0.000000000 2
4.648000000 -1.240000000 0.000000000 2
1.250000000 4.646000000 0.000000000 2
3.398000000 3.406000000 0.000000000 2
1.250000000 -4.646000000 0.000000000 2
3.398000000 -3.406000000 0.000000000 2
-1.255000000 3.558000000 0.000000000 1
-2.454000000 2.866000000 0.000000000 1
-2.480000000 1.432000000 0.000000000 1
-1.250000000 4.646000000 0.000000000 2
-3.398000000 3.406000000 0.000000000 2
-3.709000000 0.692000000 0.000000000 1
-3.709000000 -0.692000000 0.000000000 1
-2.480000000 -1.432000000 0.000000000 1
-4.648000000 1.240000000 0.000000000 2
-4.648000000 -1.240000000 0.000000000 2
-1.255000000 -3.558000000 0.000000000 1
-1.250000000 -4.646000000 0.000000000 2
-2.454000000 -2.866000000 0.000000000 1
-3.398000000 -3.406000000 0.000000000 2
%endblock AtomicCoordinatesAndAtomicSpecies
PAO.BasisType split
PAO.BasisSize DZP
SolutionMethod diagon
PAO.SplitNorm 0.150000
PAO.EnergyShift 0.020000 Ry
Harris_functional false
XC.functional LDA
XC.Authors PZ
SpinPolarized false
MeshCutoff 250.000000 Ry
ElectronicTemperature 300.000000 K
MaxSCFIterations 50
DM.NumberPulay 0
DM.MixingWeight 0.250000
MD.TypeOfRun FC
MD.VariableCell false
MD.NumCGsteps 18831536
MD.MaxCGDispl 0.200000 Bohr
MD.PreconditionVariableCell 5.000000 Ang
MD.MaxStressTol 1.000000 GPa
MD.UseSaveXV false
%block MD.TargetStress
-1.000000 -1.000000 -1.000000 0.000000 0.000000 0.000000
%endblock MD.TargetStress
MD.MaxForceTol 0.040000 eV/Ang
MD.InitialTimeStep 1
MD.FinalTimeStep 1
MD.LengthTimeStep 1 fs
MD.InitialTemperature 0.000000 K
MD.Quench false
MD.TargetTemperature 0.000000 K
MD.NoseMass 100.000000 Ry*fs**2
MD.ParrinelloRahmanMass 100.000000 Ry*fs**2
MD.AnnealOption TemperatureandPressure
MD.TauRelax 100.000000 fs
MD.BulkModulus 100.000000 Ry/Bohr**3
MD.TargetPressure 0.000000 GPa
MD.FCDispl 0.040000 Bohr
MD.FCfirst 1
MD.FClast 0
UseSaveData true
WriteCoorInital true
WriteCoorStep false
WriteForces false
WriteKpoints true
WriteEigenvalues false
WriteKbands false
WriteBands false
WriteWaveFunctions false
WriteMullikenPop 0
WriteDM true
WriteCoorXmol false
WriteCoorCerius true
WriteMDXmol false
WriteMDhistory true
%block ProjectedDensityOfStates
-23.00 50.00 0.100 1000 eV
%endblock ProjectedDensityOfStates
%block GridCellSampling
0.5 0.5 0.5
%endblock GridCellSampling
writedensityofstate true
NumberOfEigenStates 1000
************************** End of input data file
*****************************
reinit:
-----------------------------------------------------------------------
reinit: System Name:
reinit:
-----------------------------------------------------------------------
reinit: System Label: coroneneFC
reinit:
-----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals
----------
Species number: 1 Label: C Atomic number: 6
Species number: 2 Label: H Atomic number: 1
Ground state valence configuration: 2s02 2p02
Reading pseudopotential information in formatted form from C.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.54
2p( 2.00) rc: 1.54
3d( 0.00) rc: 1.54
4f( 0.00) rc: 1.54
Ground state valence configuration: 1s01
Reading pseudopotential information in formatted form from H.psf
Valence configuration for pseudopotential generation:
1s( 1.00) rc: 1.31
2p( 0.00) rc: 1.31
3d( 0.00) rc: 0.37
4f( 0.00) rc: 1.31
For C, standard SIESTA heuristics set lmxkb to 3
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
For H, standard SIESTA heuristics set lmxkb to 2
(one more than the basis l, including polarization orbitals).
Use PS.lmax or PS.KBprojectors blocks to override.
<basis_specs>
===============================================================================
C Z= 6 Mass= 12.010 Charge= 0.17977+309
Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
L=3 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for C (Z = 6)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 4.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.5227
V l=1 = -2*Zval/r beyond r= 1.5227
V l=2 = -2*Zval/r beyond r= 1.5227
V l=3 = -2*Zval/r beyond r= 1.5038
All V_l potentials equal beyond r= 1.5227
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.5227
VLOCAL1: 99.0% of the norm of Vloc inside 18.722 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 42.668 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.83678
atom: Maximum radius for r*vlocal+2*Zval: 1.58088
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
GHOST: No ghost state for L = 3
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.747182 el= -1.001948 Ekb= 4.950286 kbcos= 0.319819
l= 1 rc= 1.747182 el= -0.398598 Ekb= -4.108613 kbcos= -0.367053
l= 2 rc= 1.930978 el= 0.002326 Ekb= -1.042946 kbcos= -0.009366
l= 3 rc= 2.055542 el= 0.003420 Ekb= -0.408633 kbcos= -0.001262
KBgen: Total number of Kleinman-Bylander projectors: 16
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.191849
energy = -0.983897
kinetic = 0.880927
potential(screened) = -1.864824
potential(ionic) = -5.475687
izeta = 2
rmatch = 3.431921
splitnorm = 0.150000
energy = -0.853083
kinetic = 1.298222
potential(screened) = -2.151305
potential(ionic) = -5.995890
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.870301
energy = -0.379093
kinetic = 2.540023
potential(screened) = -2.919116
potential(ionic) = -6.427960
izeta = 2
rmatch = 3.475094
splitnorm = 0.150000
energy = -0.215057
kinetic = 3.814571
potential(screened) = -4.029628
potential(ionic) = -7.920250
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.870301
energy = 1.280996
kinetic = 2.631310
potential(screened) = -1.350314
potential(ionic) = -4.295640
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration (for local Pseudopot. screening):
2s( 2.00)
2p( 2.00)
Vna: chval, zval: 4.00000 4.00000
Vna: Cut-off radius for the neutral-atom potential: 4.870301
atom:
_________________________________________________________________________
<basis_specs>
===============================================================================
H Z= 1 Mass= 1.0100 Charge= 0.17977+309
Lmxo=0 Lmxkb= 2 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=1
n=1 nzeta=2 polorb=1
splnorm: 0.15000
vcte: 0.0000
rinn: 0.0000
rcs: 0.0000 0.0000
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: 0.17977+309
L=1 Nkbl=1 erefs: 0.17977+309
L=2 Nkbl=1 erefs: 0.17977+309
===============================================================================
</basis_specs>
atom: Called for H (Z = 1)
read_vps: Pseudopotential generation method:
read_vps: ATM3 Troullier-Martins
Total valence charge: 1.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.2977
V l=1 = -2*Zval/r beyond r= 1.2815
V l=2 = -2*Zval/r beyond r= 1.1307
All V_l potentials equal beyond r= 1.2977
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.2977
VLOCAL1: 99.0% of the norm of Vloc inside 25.776 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 58.745 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.52711
atom: Maximum radius for r*vlocal+2*Zval: 1.28155
GHOST: No ghost state for L = 0
GHOST: No ghost state for L = 1
GHOST: No ghost state for L = 2
KBgen: Kleinman-Bylander projectors:
l= 0 rc= 1.434438 el= -0.467325 Ekb= -1.940326 kbcos= -0.353040
l= 1 rc= 1.508111 el= 0.001430 Ekb= -0.480826 kbcos= -0.024144
l= 2 rc= 1.527112 el= 0.002365 Ekb= -0.479392 kbcos= -0.001656
KBgen: Total number of Kleinman-Bylander projectors: 9
atom:
-------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 1s
SPLIT: PAO cut-off radius determined from an
SPLIT: energy shift= 0.020000 Ry
izeta = 1
lambda = 1.000000
rc = 4.828263
energy = -0.449375
kinetic = 0.925762
potential(screened) = -1.375137
potential(ionic) = -1.911235
izeta = 2
rmatch = 3.854947
splitnorm = 0.150000
energy = -0.336149
kinetic = 1.498089
potential(screened) = -1.834238
potential(ionic) = -2.406110
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 1s
izeta = 1
rc = 4.828263
energy = 0.707053
kinetic = 1.398668
potential(screened) = -0.691614
potential(ionic) = -1.171973
atom: Total number of Sankey-type orbitals: 5
atm_pop: Valence configuration (for local Pseudopot. screening):
1s( 1.00)
Vna: chval, zval: 1.00000 1.00000
Vna: Cut-off radius for the neutral-atom potential: 4.828263
atom:
_________________________________________________________________________
prinput: Basis input
----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 6 C # Species index, atomic number, species
label
2 1 H # Species index, atomic number, species
label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
C 2 # Species label, number of l-shells
n=2 0 2 # n, l, Nzeta
4.192 3.432
1.000 1.000
n=2 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.870 3.475
1.000 1.000
H 1 # Species label, number of l-shells
n=1 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
4.828 3.855
1.000 1.000
%endblock PAO.Basis
prinput:
----------------------------------------------------------------------
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Angstroms)
siesta: Atomic coordinates (Bohr) and species
siesta: 2.37161 6.72365 0.00000 1 1
siesta: -0.00000 5.41218 0.00000 1 2
siesta: -0.00000 2.71176 0.00000 1 3
siesta: 2.34893 1.35682 0.00000 1 4
siesta: 4.68652 2.70609 0.00000 1 5
siesta: 4.63739 5.41596 0.00000 1 6
siesta: -2.34893 1.35682 0.00000 1 7
siesta: 2.34893 -1.35682 0.00000 1 8
siesta: -0.00000 -2.71176 0.00000 1 9
siesta: -2.34893 -1.35682 0.00000 1 10
siesta: -0.00000 -5.41218 0.00000 1 11
siesta: 2.37161 -6.72365 0.00000 1 12
siesta: 4.63739 -5.41596 0.00000 1 13
siesta: 4.68652 -2.70609 0.00000 1 14
siesta: 7.00900 -1.30769 0.00000 1 15
siesta: 7.00900 1.30769 0.00000 1 16
siesta: 8.78345 2.34326 0.00000 2 17
siesta: 8.78345 -2.34326 0.00000 2 18
siesta: 2.36216 8.77967 0.00000 2 19
siesta: 6.42129 6.43641 0.00000 2 20
siesta: 2.36216 -8.77967 0.00000 2 21
siesta: 6.42129 -6.43641 0.00000 2 22
siesta: -2.37161 6.72365 0.00000 1 23
siesta: -4.63739 5.41596 0.00000 1 24
siesta: -4.68652 2.70609 0.00000 1 25
siesta: -2.36216 8.77967 0.00000 2 26
siesta: -6.42129 6.43641 0.00000 2 27
siesta: -7.00900 1.30769 0.00000 1 28
siesta: -7.00900 -1.30769 0.00000 1 29
siesta: -4.68652 -2.70609 0.00000 1 30
siesta: -8.78345 2.34326 0.00000 2 31
siesta: -8.78345 -2.34326 0.00000 2 32
siesta: -2.37161 -6.72365 0.00000 1 33
siesta: -2.36216 -8.77967 0.00000 2 34
siesta: -4.63739 -5.41596 0.00000 1 35
siesta: -6.42129 -6.43641 0.00000 2 36
siesta: Automatic unit cell vectors (Ang):
siesta: 15.846612 0.000000 0.000000
siesta: 0.000000 15.842212 0.000000
siesta: 0.000000 0.000000 5.669953
siesta: System type = molecule
initatomlists: Number of atoms, orbitals, and projectors: 36 372 492
siesta: ******************** Simulation parameters
****************************
siesta:
siesta: The following are some of the parameters of the simulation.
siesta: A complete list of the parameters used, including default values,
siesta: can be found in file out.fdf
siesta:
redata: Non-Collinear-spin run = F
redata: SpinPolarized (Up/Down) run = F
redata: Number of spin components = 1
redata: Long output = F
redata: Number of Atomic Species = 2
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 250.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 50
redata: Mixing is linear
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: Discard 1st Pulay DM after kick = F
redata: New DM Mixing Weight = 0.2500
redata: New DM Occupancy tolerance = 0.000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = 0.5000
redata: DM Tolerance for SCF = 0.000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = 0.000100 eV
redata: Require Harris convergence for SCF = F
redata: DM Harris energy tolerance for SCF = 0.000100 eV
redata: Using Saved Data (generic) = T
redata: Use continuation files for DM = T
redata: Neglect nonoverlap interactions = F
redata: Method of Calculation = Diagonalization
redata: Divide and Conquer = T
redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = Force Constants Matrix
Calculation
redata: Atomic displ for force constants = 0.0400 Bohr
redata: First atom to move = 1
redata: Last atom to move = 0
redata:
***********************************************************************
Total number of electrons: 108.000000
Total ionic charge: 108.000000
Kpoints in: 1 . Kpoints trimmed: 1
siesta: k-point coordinates (Bohr**-1) and weights:
siesta: 1 0.000000 0.000000 0.000000 1.000000
siesta: k-grid: Number of k-points = 1
siesta: k-grid: Cutoff (effective) = 2.835 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 1 0.000
* Maximum dynamic memory allocated = 2 MB
siesta: ==============================
Begin FC step = 0
Undisplaced coordinates
==============================
outcell: Unit cell vectors (Ang):
15.846612 0.000000 0.000000
0.000000 15.842212 0.000000
0.000000 0.000000 5.669953
outcell: Cell vector modules (Ang) : 15.846612 15.842212 5.669953
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 90.0000
outcell: Cell volume (Ang**3) : 1423.4155
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 160 x 160 x 54 = 1382400
InitMesh: Mesh cutoff (required, used) = 250.000 250.686 Ry
* Maximum dynamic memory allocated = 166 MB
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -1549.643077
siesta: Eions = 6359.269201
siesta: Ena = 1347.446253
siesta: Ekin = 2385.250061
siesta: Enl = -47.350597
siesta: DEna = -0.000004
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -1199.686721
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3916.622480
siesta: Etot = -3873.610208
siesta: FreeEng = -3873.610208
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -3916.6225 -3873.6102 -3873.6102 1.9290 -5.3563
timer: Routine,Calls,Time,% = IterSCF 1 13.645 94.28
elaps: Routine,Calls,Wall,% = IterSCF 1 13.659 94.27
siesta: 2 -3913.3349 -3907.1377 -3907.1377 0.1948 -2.3485
siesta: 3 -3910.9739 -3908.2595 -3908.2595 0.1118 -2.5541
siesta: 4 -3910.5063 -3908.8598 -3908.8598 0.0688 -2.9479
siesta: 5 -3910.3910 -3909.2526 -3909.2526 0.0438 -3.1195
siesta: 6 -3910.3585 -3909.5323 -3909.5323 0.0287 -3.2058
siesta: 7 -3910.3480 -3909.7373 -3909.7373 0.0192 -3.2497
siesta: 8 -3910.3442 -3909.8895 -3909.8895 0.0131 -3.2728
siesta: 9 -3910.3427 -3910.0030 -3910.0030 0.0091 -3.2853
siesta: 10 -3910.3422 -3910.0879 -3910.0879 0.0063 -3.2924
siesta: 11 -3910.3419 -3910.1514 -3910.1514 0.0045 -3.2966
siesta: 12 -3910.3418 -3910.1990 -3910.1990 0.0032 -3.2991
siesta: 13 -3910.3418 -3910.2347 -3910.2347 0.0022 -3.3006
siesta: 14 -3910.3417 -3910.2615 -3910.2615 0.0016 -3.3015
siesta: 15 -3910.3417 -3910.2816 -3910.2816 0.0011 -3.3022
siesta: 16 -3910.3417 -3910.2966 -3910.2966 0.0008 -3.3026
siesta: 17 -3910.3417 -3910.3079 -3910.3079 0.0006 -3.3028
siesta: 18 -3910.3417 -3910.3163 -3910.3163 0.0004 -3.3030
siesta: 19 -3910.3417 -3910.3227 -3910.3227 0.0003 -3.3031
siesta: 20 -3910.3417 -3910.3274 -3910.3274 0.0002 -3.3032
siesta: 21 -3910.3417 -3910.3310 -3910.3310 0.0002 -3.3032
siesta: 22 -3910.3417 -3910.3337 -3910.3337 0.0001 -3.3032
siesta: 23 -3910.3417 -3910.3357 -3910.3357 0.0001 -3.3033
grdsam: Reading %block GridCellSampling
grdsam: Grid-cell sampling, point 0
grdsam: Generating displacements for grid-cell sampling
grdsam: Grid-cell sampling, point 1
siesta: E_KS(eV) = -3910.3370
siesta: E_KS - E_eggbox = -3910.3370
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000003 0.000036 -0.000000
----------------------------------------
Max 1.290437
Res 0.478146 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 1.290437 constrained
Stress-tensor-Voigt (kbar): 14.20 14.38 -0.05 -0.00
0.00 -0.00
(Free)E + p*V (eV/cell) -3918.7853
Target enthalpy (eV/cell) -3910.3370
* Maximum dynamic memory allocated = 170 MB
outcoor: Final (unrelaxed) atomic coordinates (Ang):
1.25500000 3.55800000 0.00000000 1 1 C
0.00000000 2.86400000 0.00000000 1 2 C
0.00000000 1.43500000 0.00000000 1 3 C
1.24300000 0.71800000 0.00000000 1 4 C
2.48000000 1.43200000 0.00000000 1 5 C
2.45400000 2.86600000 0.00000000 1 6 C
-1.24300000 0.71800000 0.00000000 1 7 C
1.24300000 -0.71800000 0.00000000 1 8 C
0.00000000 -1.43500000 0.00000000 1 9 C
-1.24300000 -0.71800000 0.00000000 1 10 C
0.00000000 -2.86400000 0.00000000 1 11 C
1.25500000 -3.55800000 0.00000000 1 12 C
2.45400000 -2.86600000 0.00000000 1 13 C
2.48000000 -1.43200000 0.00000000 1 14 C
3.70900000 -0.69200000 0.00000000 1 15 C
3.70900000 0.69200000 0.00000000 1 16 C
4.64800000 1.24000000 0.00000000 2 17 H
4.64800000 -1.24000000 0.00000000 2 18 H
1.25000000 4.64600000 0.00000000 2 19 H
3.39800000 3.40600000 0.00000000 2 20 H
1.25000000 -4.64600000 0.00000000 2 21 H
3.39800000 -3.40600000 0.00000000 2 22 H
-1.25500000 3.55800000 0.00000000 1 23 C
-2.45400000 2.86600000 0.00000000 1 24 C
-2.48000000 1.43200000 0.00000000 1 25 C
-1.25000000 4.64600000 0.00000000 2 26 H
-3.39800000 3.40600000 0.00000000 2 27 H
-3.70900000 0.69200000 0.00000000 1 28 C
-3.70900000 -0.69200000 0.00000000 1 29 C
-2.48000000 -1.43200000 0.00000000 1 30 C
-4.64800000 1.24000000 0.00000000 2 31 H
-4.64800000 -1.24000000 0.00000000 2 32 H
-1.25500000 -3.55800000 0.00000000 1 33 C
-1.25000000 -4.64600000 0.00000000 2 34 H
-2.45400000 -2.86600000 0.00000000 1 35 C
-3.39800000 -3.40600000 0.00000000 2 36 H
coceri: Writing CERIUS coordinates into file coroneneFC.xtl
siesta: PDOS info:
siesta: e1, e2, sigma, nhist: -23.00 eV 50.00 eV 0.10 eV 1000
siesta: Program's energy decomposition (eV):
siesta: Ebs = -1308.502362
siesta: Eions = 6359.269201
siesta: Ena = 1347.446253
siesta: Ekin = 2799.081707
siesta: Enl = -390.559696
siesta: DEna = -79.416911
siesta: DUscf = 8.852200
siesta: DUext = 0.000000
siesta: Exc = -1236.471400
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -3910.341718
siesta: Etot = -3910.337047
siesta: FreeEng = -3910.337047
siesta: Final energy (eV):
siesta: Band Struct. = -1308.502362
siesta: Kinetic = 2799.081707
siesta: Hartree = 11145.136325
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -1236.471400
siesta: Ion-electron = -24781.493656
siesta: Ion-ion = 8163.409977
siesta: Ekinion = 0.000000
siesta: Total = -3910.337047
siesta: Atomic forces (eV/Ang):
siesta: 1 -0.117292 -1.290433 0.000000
siesta: 2 -0.000001 0.141799 0.000000
siesta: 3 0.000000 -0.094679 0.000000
siesta: 4 -0.110167 -0.093978 0.000000
siesta: 5 0.153583 0.081283 -0.000000
siesta: 6 -1.080285 -0.758036 -0.000000
siesta: 7 0.110168 -0.093980 0.000000
siesta: 8 -0.110163 0.093976 0.000000
siesta: 9 -0.000001 0.094682 0.000000
siesta: 10 0.110174 0.093981 0.000000
siesta: 11 0.000001 -0.141793 -0.000000
siesta: 12 -0.117292 1.290433 -0.000000
siesta: 13 -1.080283 0.758035 -0.000000
siesta: 14 0.153577 -0.081277 0.000000
siesta: 15 -1.211917 0.544762 -0.000000
siesta: 16 -1.211921 -0.544759 0.000000
siesta: 17 0.485699 0.294311 0.000000
siesta: 18 0.485699 -0.294311 -0.000000
siesta: 19 -0.012723 0.538613 -0.000000
siesta: 20 0.488439 0.263962 0.000000
siesta: 21 -0.012723 -0.538614 0.000000
siesta: 22 0.488440 -0.263962 -0.000000
siesta: 23 0.117292 -1.290431 -0.000000
siesta: 24 1.080282 -0.758034 -0.000000
siesta: 25 -0.153577 0.081279 -0.000000
siesta: 26 0.012723 0.538613 -0.000000
siesta: 27 -0.488440 0.263963 0.000000
siesta: 28 1.211919 -0.544756 -0.000000
siesta: 29 1.211916 0.544762 -0.000000
siesta: 30 -0.153584 -0.081272 -0.000000
siesta: 31 -0.485700 0.294311 -0.000000
siesta: 32 -0.485701 -0.294311 -0.000000
siesta: 33 0.117289 1.290437 0.000000
siesta: 34 0.012723 -0.538614 -0.000000
siesta: 35 1.080282 0.758035 -0.000000
siesta: 36 -0.488440 -0.263962 -0.000000
siesta: ----------------------------------------
siesta: Tot -0.000003 0.000036 -0.000000
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.008863 -0.000000 -0.000000
siesta: -0.000000 0.008976 0.000000
siesta: -0.000000 0.000000 -0.000034
siesta: Cell volume = 1423.415527 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00006464 0.00000002 Ry/Bohr**3
siesta: -0.00593522 0.00000201 eV/Ang**3
siesta: -9.50938012 0.00322422 kBar
(Free)E+ p_basis*V_orbitals = -3900.512989
(Free)Eharris+ p_basis*V_orbitals = -3900.519012
siesta: Electric dipole (a.u.) = 0.000000 0.000000 0.000000
siesta: Electric dipole (Debye) = 0.000000 0.000001 0.000000
* Maximum dynamic memory allocated : Node 0 = 170 MB
* Maximum memory occured during poison
timer: CPU execution times:
timer: Routine Calls Time/call Tot.time %
timer: siesta 1 183.947 183.947 100.00
timer: Setup 1 0.312 0.312 0.17
timer: bands 1 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 1 177.587 177.587 96.54
timer: hsparse 1 0.100 0.100 0.05
timer: overlap 1 0.412 0.412 0.22
timer: IterSCF 23 6.351 146.069 79.41
timer: kinefsm 2 0.246 0.492 0.27
timer: nlefsm 2 1.000 2.000 1.09
timer: DHSCF 25 6.721 168.023 91.34
timer: DHSCF1 1 0.140 0.140 0.08
timer: DHSCF2 2 5.568 11.137 6.05
timer: REORD 204 0.004 0.860 0.47
timer: POISON 27 0.303 8.185 4.45
timer: DHSCF3 25 5.658 141.445 76.89
timer: rhoofd 25 3.307 82.681 44.95
timer: cellXC 25 0.297 7.420 4.03
timer: vmat 24 1.704 40.903 22.24
timer: MolMec 2 0.000 0.000 0.00
timer: diagon 23 0.262 6.016 3.27
timer: r-eigvec 23 0.246 5.668 3.08
timer: r-buildHS 23 0.002 0.044 0.02
timer: rdiag 24 0.245 5.868 3.19
timer: rdiag1 24 0.012 0.292 0.16
timer: rdiag2 24 0.035 0.832 0.45
timer: rdiag3 24 0.158 3.784 2.06
timer: rdiag4 24 0.040 0.948 0.52
timer: r-buildD 23 0.014 0.332 0.18
timer: DHSCF4 2 7.482 14.965 8.14
timer: dfscf 2 6.744 13.489 7.33
timer: overfsm 1 0.088 0.088 0.05
timer: pdos 1 6.036 6.036 3.28
timer: optical 1 0.000 0.000 0.00
elaps: ELAPSED times:
elaps: Routine Calls Time/call Tot.time %
elaps: siesta 1 184.082 184.082 100.00
elaps: Setup 1 0.311 0.311 0.17
elaps: bands 1 0.000 0.000 0.00
elaps: writewave 1 0.002 0.002 0.00
elaps: KSV_init 1 0.000 0.000 0.00
elaps: IterMD 1 177.718 177.718 96.54
elaps: hsparse 1 0.097 0.097 0.05
elaps: overlap 1 0.412 0.412 0.22
elaps: IterSCF 23 6.356 146.177 79.41
elaps: kinefsm 2 0.244 0.489 0.27
elaps: nlefsm 2 1.002 2.003 1.09
elaps: DHSCF 25 6.725 168.137 91.34
elaps: DHSCF1 1 0.140 0.140 0.08
elaps: DHSCF2 2 5.576 11.153 6.06
elaps: REORD 204 0.004 0.879 0.48
elaps: POISON 27 0.303 8.194 4.45
elaps: DHSCF3 25 5.661 141.527 76.88
elaps: rhoofd 25 3.309 82.720 44.94
elaps: cellXC 25 0.297 7.436 4.04
elaps: vmat 24 1.705 40.919 22.23
elaps: MolMec 2 0.000 0.000 0.00
elaps: diagon 23 0.262 6.020 3.27
elaps: r-eigvec 23 0.247 5.673 3.08
elaps: r-buildHS 23 0.002 0.048 0.03
elaps: rdiag 24 0.245 5.870 3.19
elaps: rdiag1 24 0.012 0.296 0.16
elaps: rdiag2 24 0.035 0.830 0.45
elaps: rdiag3 24 0.158 3.788 2.06
elaps: rdiag4 24 0.039 0.943 0.51
elaps: r-buildD 23 0.014 0.333 0.18
elaps: DHSCF4 2 7.487 14.974 8.13
elaps: dfscf 2 6.747 13.494 7.33
elaps: overfsm 1 0.087 0.087 0.05
elaps: pdos 1 6.040 6.040 3.28
elaps: optical 1 0.000 0.000 0.00
>> End of run: 24-AUG-2015 8:40:01
====================== FC ===============================
Force constants matrix
