Hi all,
I am new Siesta user and I have a problem while counting graphene energy
bands.
In CG move zero i get this error:
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -310.7514 -310.1249 -310.1249 1.8656 -5.1823
timer: Routine,Calls,Time,% = IterSCF 1 241.019 72.11
siesta: 2 -310.4836 -310.3382 -310.3382 0.1146 -3.0429
siesta: 3 -310.4654 -310.3536 -310.3536 0.0837 -3.2071
siesta: 4 -310.4426 -310.4167 -310.4167 0.0069 -3.7556
siesta: 5 -310.4424 -310.4208 -310.4208 0.0029 -3.7997
siesta: 6 -310.4424 -310.4418 -310.4418 0.0001 -3.7920
siesta: 7 -310.4424 -310.4418 -310.4418 0.0000 -3.7927
FAILED inversion in Pulayx
siesta: 8 -310.4424 -310.4424 -310.4424 0.0000 -3.7928
FAILED inversion in Pulayx
SCF Convergence by Etot+DM criteria
siesta: 9 -310.4424 -310.4424 -310.4424 0.0000 -3.7928
It is line 342 and 344 from attached output.
Thanx in advance for your help.
Best Regards,
Peter Tempczyk
1.1547
SystemName graphene
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C # Species index,atomic number,species label
%endblock ChemicalSpeciesLabel
LatticeConstant 2.463 Ang
%block LatticeParameters
1.000 1.000 80.000 90. 90. 60.
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.33333333 0.33333333 0.000 1 C
0.66666667 0.66666667 0.000 1 C
%endblock AtomicCoordinatesAndAtomicSpecies
#Real space grid
MeshCutoff 350 Ry
kgrid_cutoff 150 Ang
%block BandLines
1 0.000 0.000 0.000 \Gamma
50 0.000 1.1547 0.000 K
50 2/3 1.1547 0.000 M
50 0.000 0.000 0.000 \Gamma
%endblock BandLines
MaxSCFIterations 1000
DM.Require.Harris.Convergence .true.
DM.Require.Energy.Convergence .true.
DM.NumberPulay 8
DM.MixingWeight 0.05
DM.EnergyTolerance 0.00001 eV
DM.Harris.Tolerance 0.00001 eV
DM.Tolerance 0.00001
MD.TypeOfRun CG
MD.NumCGSteps 100
Siesta Version: siesta-trunk-364
Architecture : i686-pc-linux-gnu--unknown
Compiler flags: f95 -g -O2
SERIAL version
* Running in serial mode
>> Start of run: 13-AUG-2011 17:03:07
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
1.1547
SystemName graphene
SystemLabel graphene
NumberOfAtoms 2
NumberOfSpecies 1
%block ChemicalSpeciesLabel
1 6 C # Species index,atomic number,species label
%endblock ChemicalSpeciesLabel
LatticeConstant 2.463 Ang
%block LatticeParameters
1.000 1.000 80.000 90. 90. 60.
%endblock LatticeParameters
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.33333333 0.33333333 0.000 1 C
0.66666667 0.66666667 0.000 1 C
%endblock AtomicCoordinatesAndAtomicSpecies
#Real space grid
MeshCutoff 350 Ry
kgrid_cutoff 150 Ang
%block BandLines
1 0.000 0.000 0.000 \Gamma
50 0.000 1.1547 0.000 K
50 2/3 1.1547 0.000 M
50 0.000 0.000 0.000 \Gamma
%endblock BandLines
MaxSCFIterations 1000
DM.Require.Harris.Convergence .true.
DM.Require.Energy.Convergence .true.
DM.NumberPulay 8
DM.MixingWeight 0.05
DM.EnergyTolerance 0.00001 eV
DM.Harris.Tolerance 0.00001 eV
DM.Tolerance 0.00001
MD.TypeOfRun CG
MD.NumCGSteps 100
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: graphene
reinit: -----------------------------------------------------------------------
reinit: System Label: graphene
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: C Atomic number: 6
Ground state valence configuration: 2s02 2p02
Reading pseudopotential information in formatted form from C.psf
Valence configuration for pseudopotential generation:
2s( 2.00) rc: 1.25
2p( 2.00) rc: 1.25
3d( 0.00) rc: 1.25
4f( 0.00) rc: 1.25
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.
<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= 1.3951
V l=1 = -2*Zval/r beyond r= 1.3777
V l=2 = -2*Zval/r beyond r= 1.3777
V l=3 = -2*Zval/r beyond r= 1.3777
All V_l potentials equal beyond r= 1.2311
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.3951
VLOCAL1: 99.0% of the norm of Vloc inside 28.641 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 65.273 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.48507
atom: Maximum radius for r*vlocal+2*Zval: 1.27815
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= 1.600766 el= -1.001946 Ekb= 7.816946 kbcos= 0.279978
l= 1 rc= 1.620907 el= -0.398597 Ekb= -4.829535 kbcos= -0.287433
l= 2 rc= 1.836783 el= 0.002326 Ekb= -1.327964 kbcos= -0.005365
l= 3 rc= 1.979871 el= 0.003420 Ekb= -0.522285 kbcos= -0.000569
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 = -0.983900
kinetic = 0.918801
potential(screened) = -1.902702
potential(ionic) = -5.506899
izeta = 2
rmatch = 3.431921
splitnorm = 0.150000
energy = -0.839490
kinetic = 1.398817
potential(screened) = -2.238306
potential(ionic) = -6.079701
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 = -0.379088
kinetic = 2.614064
potential(screened) = -2.993152
potential(ionic) = -6.506293
izeta = 2
rmatch = 3.475094
splitnorm = 0.150000
energy = -0.215579
kinetic = 3.940614
potential(screened) = -4.156193
potential(ionic) = -8.054246
POLgen: Perturbative polarization orbital with L= 2
POLgen: Polarization orbital for state 2p
izeta = 1
rc = 4.870301
energy = 1.279486
kinetic = 2.608016
potential(screened) = -1.328529
potential(ionic) = -4.267494
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: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 6 C # 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
%endblock PAO.Basis
prinput: ----------------------------------------------------------------------
coor: Atomic-coordinates input format = Fractional
siesta: Atomic coordinates (Bohr) and species
siesta: 2.32720 1.34361 0.00000 1 1
siesta: 4.65440 2.68722 0.00000 1 2
siesta: System type = slab
initatomlists: Number of atoms, orbitals, and projectors: 2 26 32
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 = 1
redata: Charge density info will appear in .RHO file
redata: Write Mulliken Pop. = NO
redata: Mesh Cutoff = 350.0000 Ry
redata: Net charge of the system = 0.0000 |e|
redata: Max. number of SCF Iter = 1000
redata: Performing Pulay mixing using = 8 iterations
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 = 0.0500
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 = 0.000010
redata: Require Energy convergence for SCF = T
redata: DM Energy tolerance for SCF = 0.000010 eV
redata: Require Harris convergence for SCF = T
redata: DM Harris energy tolerance for SCF = 0.000010 eV
redata: Using Saved Data (generic) = F
redata: Use continuation files for DM = F
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 = CG coord. optimization
redata: Variable cell = F
redata: Use continuation files for CG = F
redata: Max atomic displ per move = 0.2000 Bohr
redata: Maximum number of CG moves = 100
redata: Force tolerance = 0.0016 Ry/Bohr
redata: ***********************************************************************
Total number of electrons: 8.000000
Total ionic charge: 8.000000
Kpoints in: 14884 . Kpoints trimmed: 14884
siesta: k-grid: Number of k-points = 14884
siesta: k-grid: Cutoff (effective) = 150.243 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 0 122 0 0.500
siesta: k-grid: 122 0 0 0.500
siesta: k-grid: 0 0 2 0.500
Naive supercell factors: 6 6 1
superc: Internal auxiliary supercell: 6 x 6 x 1 = 36
superc: Number of atoms, orbitals, and projectors: 72 936 1152
siesta: ==============================
Begin CG move = 0
==============================
superc: Internal auxiliary supercell: 6 x 6 x 1 = 36
superc: Number of atoms, orbitals, and projectors: 72 936 1152
outcell: Unit cell vectors (Ang):
2.463000 0.000000 0.000000
1.231500 2.133021 0.000000
0.000000 0.000000 197.040000
outcell: Cell vector modules (Ang) : 2.463000 2.463000 197.040000
outcell: Cell angles (23,13,12) (deg): 90.0000 90.0000 60.0000
outcell: Cell volume (Ang**3) : 1035.1752
New_DM. Step: 1
Initializing Density Matrix...
InitMesh: MESH = 30 x 30 x 2250 = 2025000
InitMesh: Mesh cutoff (required, used) = 350.000 360.378 Ry
stepf: Fermi-Dirac step function
siesta: Program's energy decomposition (eV):
siesta: Ebs = -116.917319
siesta: Eions = 632.268963
siesta: Ena = 203.971234
siesta: Ekin = 192.267308
siesta: Enl = 18.541739
siesta: DEna = -0.000001
siesta: DUscf = 0.000000
siesta: DUext = 0.000000
siesta: Exc = -92.636174
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -310.751423
siesta: Etot = -310.124856
siesta: FreeEng = -310.124856
siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -310.7514 -310.1249 -310.1249 1.8656 -5.1823
timer: Routine,Calls,Time,% = IterSCF 1 241.019 72.11
siesta: 2 -310.4836 -310.3382 -310.3382 0.1146 -3.0429
siesta: 3 -310.4654 -310.3536 -310.3536 0.0837 -3.2071
siesta: 4 -310.4426 -310.4167 -310.4167 0.0069 -3.7556
siesta: 5 -310.4424 -310.4208 -310.4208 0.0029 -3.7997
siesta: 6 -310.4424 -310.4418 -310.4418 0.0001 -3.7920
siesta: 7 -310.4424 -310.4418 -310.4418 0.0000 -3.7927
FAILED inversion in Pulayx
siesta: 8 -310.4424 -310.4424 -310.4424 0.0000 -3.7928
FAILED inversion in Pulayx
SCF Convergence by Etot+DM criteria
siesta: 9 -310.4424 -310.4424 -310.4424 0.0000 -3.7928
siesta: E_KS(eV) = -310.4424
siesta: E_KS - E_eggbox = -310.4424
siesta: Atomic forces (eV/Ang):
----------------------------------------
Tot -0.000000 0.000000 0.000000
----------------------------------------
Max 0.000145
Res 0.000097 sqrt( Sum f_i^2 / 3N )
----------------------------------------
Max 0.000145 constrained
Stress-tensor-Voigt (kbar): 0.20 0.20 0.00 0.00
-0.00 0.00
(Free)E + p*V (eV/cell) -310.5289
Target enthalpy (eV/cell) -310.4424
cgvc: Finished line minimization 1. Mean atomic displacement = 0.0000
outcoor: Relaxed atomic coordinates (fractional):
0.33333333 0.33333333 0.00000000 1 1 C
0.66666667 0.66666667 0.00000000 1 2 C
siesta: Program's energy decomposition (eV):
siesta: Ebs = -103.009371
siesta: Eions = 632.268963
siesta: Ena = 203.971234
siesta: Ekin = 226.426630
siesta: Enl = -7.844829
siesta: DEna = -6.605026
siesta: DUscf = 0.470326
siesta: DUext = 0.000000
siesta: Exc = -94.591792
siesta: eta*DQ = 0.000000
siesta: Emadel = 0.000000
siesta: Emeta = 0.000000
siesta: Emolmec = 0.000000
siesta: Ekinion = 0.000000
siesta: Eharris = -310.442440
siesta: Etot = -310.442419
siesta: FreeEng = -310.442430
siesta: Final energy (eV):
siesta: Band Struct. = -103.009371
siesta: Kinetic = 226.426630
siesta: Hartree = 17797.590511
siesta: Ext. field = 0.000000
siesta: Exch.-corr. = -94.591792
siesta: Ion-electron = -35800.942350
siesta: Ion-ion = 17561.074581
siesta: Ekinion = 0.000000
siesta: Total = -310.442419
siesta: Stress tensor (static) (eV/Ang**3):
siesta: 0.000125 0.000000 0.000000
siesta: 0.000000 0.000124 -0.000000
siesta: 0.000000 -0.000000 0.000002
siesta: Cell volume = 1035.175189 Ang**3
siesta: Pressure (static):
siesta: Solid Molecule Units
siesta: -0.00000091 -0.00000091 Ry/Bohr**3
siesta: -0.00008355 -0.00008347 eV/Ang**3
siesta: -0.13385592 -0.13373294 kBar
(Free)E+ p_basis*V_orbitals = -309.842571
(Free)Eharris+ p_basis*V_orbitals = -309.842593
siesta: Electric dipole (a.u.) = -0.000000 -0.000000 -0.000000
siesta: Electric dipole (Debye) = -0.000000 -0.000000 -0.000000
timer: Elapsed wall time (sec) = 2182.951
timer: CPU execution times (sec):
Routine Calls Time/call Tot.time %
siesta 1 2162.303 2162.303 100.00
Setup 1 91.654 91.654 4.24
bands 3 0.241 0.724 0.03
writewave 1 0.004 0.004 0.00
KSV_init 1 0.000 0.000 0.00
IterMD 1 2051.260 2051.260 94.86
hsparse 1 0.032 0.032 0.00
overlap 1 1.528 1.528 0.07
IterSCF 9 225.667 2031.007 93.93
kinefsm 2 0.760 1.520 0.07
nlefsm 2 3.462 6.924 0.32
DHSCF 10 10.821 108.211 5.00
DHSCF1 1 2.676 2.676 0.12
DHSCF2 1 7.760 7.760 0.36
REORD 82 0.043 3.492 0.16
POISON 11 2.682 29.502 1.36
fft 22 1.060 23.326 1.08
DHSCF3 10 8.864 88.638 4.10
rhoofd 10 3.187 31.874 1.47
cellXC 10 0.275 2.752 0.13
vmat 10 1.599 15.989 0.74
MolMec 2 0.000 0.000 0.00
diagon 9 214.730 1932.569 89.38
c-eigval 134107 0.004 596.895 27.60
c-buildHS 134107 0.003 417.692 19.32
cdiag 268063 0.002 546.893 25.29
cdiag1 268063 0.000 34.102 1.58
cdiag2 268063 0.000 102.746 4.75
cdiag3 268063 0.001 381.353 17.64
cdiag4 268063 0.000 10.861 0.50
c-eigvec 133956 0.006 792.465 36.65
c-buildD 133956 0.004 513.564 23.75
DHSCF4 1 7.781 7.781 0.36
dfscf 1 7.333 7.333 0.34
overfsm 1 0.084 0.084 0.00
optical 1 0.000 0.000 0.00
>> End of run: 13-AUG-2011 17:39:30
