hello siesta users, i am doing some phonon calculations on ptn. but when i run the siesta command then the following error comes "1525-108 Error encountered while attempting to allocate a data object. The program will stop" can anybody tell me what is the error. I also send the required files.... file.out is the out put file from siesta run.. it stop and the following message comes .. plz help me in this regard
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FC.fdf
Description: 993944896-FC.fdf
Siesta Version: siesta-2.0-release
Architecture : powerpc-ibm-aix5.2.0.0--Xlf
Compiler flags: xlf -g -O3 -qarch=auto -qtune=auto -qcache=auto -qnolm
SERIAL version
* Running in serial mode
>> Start of run: 2-MAR-2007 11:38:37
***********************
* WELCOME TO SIESTA *
***********************
reinit: Reading from standard input
************************** Dump of input data file ****************************
# $Id: ptn.fdf,v 1.1 1999/04/20 14:43:44 emilio Exp $
# -----------------------------------------------------------------------------
# FDF fo
#
# E. Artacho, April 1999
# -----------------------------------------------------------------------------
SystemName ptn
SystemLabel ptn
NumberOfSpecies 2
%block ChemicalSpeciesLabel
1 78 Pt
2 7 N
%endblock ChemicalSpeciesLabel
PAO.BasisType split
#PAO.BasisSize DZP
PAO.EnergyShift 0.1 eV
PAO.SplitNorm 0.2000
%block PAO.Basis # Define Basis set
Pt 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.982 5.645
1.000 1.000
n=5 2 2 # n, l, Nzeta
5.044 2.803
1.000 1.000
N 3 -0.00139
n=2 0 2 E 65.50216 4.29661
5.64483 3.02914
1.00 1.00
n=2 1 2 E 30.54417 5.81284
7.25855 2.85547
1.00 1.00
n=3 2 1 E 59.15335 0.14049
3.65788
1.00
%endblock PAO.Basis
MeshCutoff 250.00 Ry
# SCF options
MaxSCFIterations 200 # Maximum number of SCF iter
DM.MixingWeight 0.3 # New DM amount for next SCF cycle
DM.Tolerance 1.d-4 # Tolerance in maximum difference
DM.NumberPulay 8 # Number of pulay mixing steps
%block kgrid_Monkhorst_Pack
12 0 0 0.0
0 12 0 0.0
0 0 12 0.0
%endblock kgrid_Monkhorst_Pack
Diag.DivideAndConquer .false.
%include FC.fdf
UseSaveData .true.
************************** End of input data file *****************************
reinit: -----------------------------------------------------------------------
reinit: System Name: ptn
reinit: -----------------------------------------------------------------------
reinit: System Label: ptn
reinit: -----------------------------------------------------------------------
initatom: Reading input for the pseudopotentials and atomic orbitals ----------
Species number: 1 Label: Pt Atomic number: 78
Species number: 2 Label: N Atomic number: 7
Ground state valence configuration: 5d10
Reading pseudopotential information in formatted form from Pt.psf
Ground state valence configuration: 2s02 2p03
Reading pseudopotential information in formatted form from N.psf
For Pt, 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.
Warning: Empty PAO shell. l = 1
Will have a KB projector anyway...
For N, 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>
===============================================================================
Pt Z= 78 Mass= 195.08 Charge= .00000E+00
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=6
n=1 nzeta=2 polorb=1
vcte: .00000E+00
rinn: .00000E+00
rcs: 6.9820 5.6450
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=6
L=2 Nsemic=0 Cnfigmx=5
n=1 nzeta=2 polorb=0
vcte: .00000E+00
rinn: .00000E+00
rcs: 5.0440 2.8030
lambdas: 1.0000 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: .17977+309
L=1 Nkbl=1 erefs: .17977+309
L=2 Nkbl=1 erefs: .17977+309
L=3 Nkbl=1 erefs: .17977+309
===============================================================================
</basis_specs>
atom: Called for Pt (Z = 78)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 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: 2.44
6p( .00) rc: 2.73
5d( 9.00) rc: 2.84
5f( .00) rc: 2.44
Total valence charge: 10.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 3.8798
V l=1 = -2*Zval/r beyond r= 3.8798
V l=2 = -2*Zval/r beyond r= 3.8798
V l=3 = -2*Zval/r beyond r= 3.8798
All V_l potentials equal beyond r= 2.8033
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 3.8798
Using large-core scheme for Vlocal
atom: Estimated core radius 3.87980
atom: Including non-local core corrections could be a good idea
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 4.23458
atom: Maximum radius for r*vlocal+2*Zval: 3.92860
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= 2.910370 el= -.436769 Ekb= 4.269138 kbcos= .200135
l= 1 rc= 2.910370 el= -.072130 Ekb= 1.476375 kbcos= .245690
l= 2 rc= 2.874217 el= -.471638 Ekb= -5.183329 kbcos= -.722504
l= 3 rc= 2.910370 el= .003524 Ekb= -1.958140 kbcos= -.022829
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 6s
izeta = 1
lambda = 1.000000
rc = 6.981659
energy = -.429931
kinetic = .358719
potential(screened) = -.788650
potential(ionic) = -7.462152
izeta = 2
rmatch = 5.716093
splitnorm = .182532
energy = -.343112
kinetic = .625502
potential(screened) = -.968614
potential(ionic) = -8.134943
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 5d
izeta = 1
lambda = 1.000000
rc = 5.044431
energy = -.464168
kinetic = 4.254891
potential(screened) = -4.719060
potential(ionic) = -13.831024
izeta = 2
rmatch = 2.838512
splitnorm = .190633
energy = -.091487
kinetic = 6.301344
potential(screened) = -6.392830
potential(ionic) = -16.358932
POLgen: Perturbative polarization orbital with L= 1
POLgen: Polarization orbital for state 6s
izeta = 1
rc = 6.981659
energy = -.106926
kinetic = .637884
potential(screened) = -.744810
potential(ionic) = -7.029134
atom: Total number of Sankey-type orbitals: 15
atm_pop: Valence configuration(local Pseudopot. screening):
6s( .00)
6p( .00)
5d(10.00)
Vna: chval, zval: 10.00000 10.00000
Vna: Cut-off radius for the neutral-atom potential: 5.044431
atom: _________________________________________________________________________
<basis_specs>
===============================================================================
N Z= 7 Mass= 14.010 Charge= -.13900E-02
Lmxo=2 Lmxkb=3 BasisType=split Semic=F
L=0 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 65.502
rinn: 4.2966
rcs: 5.6448 3.0291
lambdas: 1.0000 1.0000
L=1 Nsemic=0 Cnfigmx=2
n=1 nzeta=2 polorb=0
vcte: 30.544
rinn: 5.8128
rcs: 7.2585 2.8555
lambdas: 1.0000 1.0000
L=2 Nsemic=0 Cnfigmx=3
n=1 nzeta=1 polorb=0
vcte: 59.153
rinn: .14049
rcs: 3.6579
lambdas: 1.0000
-------------------------------------------------------------------------------
L=0 Nkbl=1 erefs: .17977+309
L=1 Nkbl=1 erefs: .17977+309
L=2 Nkbl=1 erefs: .17977+309
L=3 Nkbl=1 erefs: .17977+309
===============================================================================
</basis_specs>
atom: Called for N (Z = 7)
read_vps: Pseudopotential generation method:
read_vps: ATM 3.2.2 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):
2s( 2.00) rc: .99
2p( 3.00) rc: .99
3d( .00) rc: .99
4f( .00) rc: .99
Total valence charge: 5.00000
xc_check: Exchange-correlation functional:
xc_check: Ceperley-Alder
V l=0 = -2*Zval/r beyond r= 1.1662
V l=1 = -2*Zval/r beyond r= 1.1662
V l=2 = -2*Zval/r beyond r= 1.1662
V l=3 = -2*Zval/r beyond r= 1.1662
All V_l potentials equal beyond r= .9790
This should be close to max(r_c) in ps generation
All pots = -2*Zval/r beyond r= 1.1662
VLOCAL1: 99.0% of the norm of Vloc inside 45.294 Ry
VLOCAL1: 99.9% of the norm of Vloc inside 103.226 Ry
atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 1.19577
atom: Maximum radius for r*vlocal+2*Zval: 1.02916
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= 1.372085 el= -1.353310 Ekb= 12.245155 kbcos= .275311
l= 1 rc= 1.389349 el= -.532335 Ekb= -7.229919 kbcos= -.278452
l= 2 rc= 1.675947 el= .002346 Ekb= -2.063346 kbcos= -.002640
l= 3 rc= 1.947230 el= .003449 Ekb= -1.004017 kbcos= -.000198
KBgen: Total number of Kleinman-Bylander projectors: 16
atom: -------------------------------------------------------------------------
atom: SANKEY-TYPE ORBITALS:
atom: Selected multiple-zeta basis: split
atom: basis set generated (by rescaling the valence charge)
atom: for an anion of charge -.0014
SPLIT: Orbitals with angular momentum L= 0
SPLIT: Basis orbitals for state 2s
izeta = 1
lambda = 1.000000
rc = 5.635168
energy = -1.352726
kinetic = 1.209558
potential(screened) = -2.562284
potential(ionic) = -8.066652
izeta = 2
rmatch = 3.016124
splitnorm = .141580
energy = -1.172872
kinetic = 1.899409
potential(screened) = -3.072281
potential(ionic) = -9.001375
SPLIT: Orbitals with angular momentum L= 1
SPLIT: Basis orbitals for state 2p
izeta = 1
lambda = 1.000000
rc = 7.235800
energy = -.531938
kinetic = 3.571754
potential(screened) = -4.103692
potential(ionic) = -9.418660
izeta = 2
rmatch = 2.869008
splitnorm = .205560
energy = -.267318
kinetic = 5.900435
potential(screened) = -6.167752
potential(ionic) = -12.282486
SPLIT: Orbitals with angular momentum L= 2
SPLIT: Basis orbitals for state 3d
izeta = 1
lambda = 1.000000
rc = 3.683980
energy = 3.372639
kinetic = 6.107250
potential(screened) = -2.734611
potential(ionic) = -8.093890
atom: Total number of Sankey-type orbitals: 13
atm_pop: Valence configuration(local Pseudopot. screening):
2s( 2.00)
2p( 3.00)
3d( .00)
Vna: chval, zval: 5.00000 5.00000
Vna: Cut-off radius for the neutral-atom potential: 7.235800
atom: _________________________________________________________________________
prinput: Basis input ----------------------------------------------------------
PAO.BasisType split
%block ChemicalSpeciesLabel
1 78 Pt # Species index, atomic number, species label
2 7 N # Species index, atomic number, species label
%endblock ChemicalSpeciesLabel
%block PAO.Basis # Define Basis set
Pt 2 # Species label, number of l-shells
n=6 0 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
6.982 5.716
1.000 1.000
n=5 2 2 # n, l, Nzeta
5.044 2.839
1.000 1.000
N 3 -.001 # Label, l-shells, ionic net charge
n=2 0 2 # n, l, Nzeta
5.635 3.016
1.000 1.000
n=2 1 2 # n, l, Nzeta
7.236 2.869
1.000 1.000
n=3 2 1 # n, l, Nzeta
3.684
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 default values,
siesta: can be found in file out.fdf
siesta:
coor: Atomic-coordinates input format = Cartesian coordinates
coor: (in Bohr units)
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 = .0000 |e|
redata: Max. number of SCF Iter = 200
redata: Performing Pulay mixing using = 8 iterations
redata: Mix DM in first SCF step ? = F
redata: Write Pulay info on disk? = F
redata: New DM Mixing Weight = .3000
redata: New DM Occupancy tolerance = .000000000001
redata: No kicks to SCF
redata: DM Mixing Weight for Kicks = .5000
redata: DM Tolerance for SCF = .000100
redata: Require Energy convergence for SCF = F
redata: DM Energy tolerance for SCF = .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 = F
redata: Electronic Temperature = .0019 Ry
redata: Fix the spin of the system = F
redata: Dynamics option = Force Constants Matrix
Calculation
redata: Atomic displ for force constants = .0400 Bohr
redata: First atom to move = 27
redata: Last atom to move = 28
redata: ***********************************************************************
siesta: WARNING: XV file not found
siesta: Atomic coordinates (Bohr) and species
siesta: -8.39606 -8.39606 -8.39606 1 1
siesta: -4.19803 -4.19803 -4.19803 2 2
siesta: -8.39606 -4.19803 -4.19803 1 3
siesta: -4.19803 .00000 .00000 2 4
siesta: -8.39606 .00000 .00000 1 5
siesta: -4.19803 4.19803 4.19803 2 6
siesta: -4.19803 -8.39606 -4.19803 1 7
siesta: .00000 -4.19803 .00000 2 8
siesta: -4.19803 -4.19803 .00000 1 9
siesta: .00000 .00000 4.19803 2 10
siesta: -4.19803 .00000 4.19803 1 11
siesta: .00000 4.19803 8.39606 2 12
siesta: .00000 -8.39606 .00000 1 13
siesta: 4.19803 -4.19803 4.19803 2 14
siesta: .00000 -4.19803 4.19803 1 15
siesta: 4.19803 .00000 8.39606 2 16
siesta: .00000 .00000 8.39606 1 17
siesta: 4.19803 4.19803 12.59408 2 18
siesta: -4.19803 -4.19803 -8.39606 1 19
siesta: .00000 .00000 -4.19803 2 20
siesta: -4.19803 .00000 -4.19803 1 21
siesta: .00000 4.19803 .00000 2 22
siesta: -4.19803 4.19803 .00000 1 23
siesta: .00000 8.39606 4.19803 2 24
siesta: .00000 -4.19803 -4.19803 1 25
siesta: 4.19803 .00000 .00000 2 26
siesta: .00000 .00000 .00000 1 27
siesta: 4.19803 4.19803 4.19803 2 28
siesta: .00000 4.19803 4.19803 1 29
siesta: 4.19803 8.39606 8.39606 2 30
siesta: 4.19803 -4.19803 .00000 1 31
siesta: 8.39606 .00000 4.19803 2 32
siesta: 4.19803 .00000 4.19803 1 33
siesta: 8.39606 4.19803 8.39606 2 34
siesta: 4.19803 4.19803 8.39606 1 35
siesta: 8.39606 8.39606 12.59408 2 36
siesta: .00000 .00000 -8.39606 1 37
siesta: 4.19803 4.19803 -4.19803 2 38
siesta: .00000 4.19803 -4.19803 1 39
siesta: 4.19803 8.39606 .00000 2 40
siesta: .00000 8.39606 .00000 1 41
siesta: 4.19803 12.59408 4.19803 2 42
siesta: 4.19803 .00000 -4.19803 1 43
siesta: 8.39606 4.19803 .00000 2 44
siesta: 4.19803 4.19803 .00000 1 45
siesta: 8.39606 8.39606 4.19803 2 46
siesta: 4.19803 8.39606 4.19803 1 47
siesta: 8.39606 12.59408 8.39606 2 48
siesta: 8.39606 .00000 .00000 1 49
siesta: 12.59408 4.19803 4.19803 2 50
siesta: 8.39606 4.19803 4.19803 1 51
siesta: 12.59408 8.39606 8.39606 2 52
siesta: 8.39606 8.39606 8.39606 1 53
siesta: 12.59408 12.59408 12.59408 2 54
initatomlists: Number of atoms, orbitals, and projectors: 54 756 864
siesta: System type = bulk
siesta: k-grid: Number of k-points = 1008
siesta: k-grid: Cutoff = 56.550 Ang
siesta: k-grid: Supercell and displacements
siesta: k-grid: 12 0 0 .000
siesta: k-grid: 0 12 0 .000
siesta: k-grid: 0 0 12 .000
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1458 20412 23328
* Maximum dynamic memory allocated = 14 MB
siesta: ==============================
Begin FC step = 0
Undisplaced coordinates
==============================
superc: Internal auxiliary supercell: 3 x 3 x 3 = 27
superc: Number of atoms, orbitals, and projectors: 1458 20412 23328
outcell: Unit cell vectors (Ang):
6.664500 6.664500 .000000
6.664500 .000000 6.664500
.000000 6.664500 6.664500
outcell: Cell vector modules (Ang) : 9.425026 9.425026 9.425026
outcell: Cell angles (23,13,12) (deg): 60.0000 60.0000 60.0000
outcell: Cell volume (Ang**3) : 592.0150
ptn.fdf
Description: 3597831836-ptn.fdf
ptn-siesta.fdf
Description: 1229048467-ptn-siesta.fdf
