[CPMD-list] paramentersSi
Pinilla Castellanos Carlos
carlospi at estudiantes.fisica.unal.edu.co
Fri Feb 21 01:53:26 CET 2003
hello, all
i triyng the file.in on parameters of Si in cpmd3.7:
&CPMD
WAVEFUNCTION OPTIMIZATION
SPLINE POINTS
5000
LANCZOS DIAGONALIZATION
ANDERSON MIXING
0.2
&END
&DFT
FUNCTIONAL PZ
&END
&SYSTEM
SYMMETRY
2
CELL
10.5 1.0 1.0 0.0 0.0 0.0
CUTOFF
16.
STATES
4
POINT GROUP
AUTO
KPOINTS MONKHORST-PACK BLOCK=20
4 4 4
TESR
4 4 4
SCALED
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER
LMAX=D
2
0.00 0.00 0.00
0.25 0.25 0.25
&END
*****************************************************
the error message is
*****************************************************
PROGRAM CPMD STARTED AT: Thu Feb 20 19:40:48 2003
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VERSION 3.7.0
COPYRIGHT
IBM RESEARCH DIVISION
MPI FESTKOERPERFORSCHUNG STUTTGART
The CPMD consortium
WWW: http://www.cpmd.org
Mailinglist: cpmd-list at cpmd.org
E-mail: cpmd at cpmd.org
*** Feb 12 2003 -- 17:09:43 ***
THE INPUT FILE IS: si.in
THIS JOB RUNS ON: selim
THE CURRENT DIRECTORY IS:
/home/carlospi/calculos/Si1
THE TEMPORARY DIRECTORY IS:
/home/carlospi/calculos/Si1
THE PROCESS ID IS: 26712
THE JOB WAS SUBMITTED BY: carlospi
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 10000 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 10000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE ELECTRONIC DENSITY IN RESTART FILE
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
TIME STEP FOR ELECTRONS: 5.0000
TIME STEP FOR IONS: 5.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-03
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. FRIESNER ITERATIONS 1
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-18
MAX. BETA^2 CHOICE NUMBER: 10
BELOW DRHOMAX= 1.0000E-01 MAX. BETA^2= 1.0000E-08
BELOW DRHOMAX= 7.0000E-02 MAX. BETA^2= 1.0000E-10
BELOW DRHOMAX= 5.0000E-02 MAX. BETA^2= 1.0000E-11
BELOW DRHOMAX= 2.0000E-02 MAX. BETA^2= 1.0000E-12
BELOW DRHOMAX= 1.0000E-02 MAX. BETA^2= 1.0000E-13
BELOW DRHOMAX= 7.0000E-03 MAX. BETA^2= 1.0000E-14
BELOW DRHOMAX= 4.0000E-03 MAX. BETA^2= 1.0000E-15
BELOW DRHOMAX= 2.0000E-03 MAX. BETA^2= 1.0000E-16
BELOW DRHOMAX= 1.2000E-03 MAX. BETA^2= 1.0000E-17
ANDERSON MIXING PARAMETER: 2.0000E-01
BROYDEN MIXING PARAMETER [BROYMIX] 1.5000E-01
BROYDEN CUTOFF [ECUTBROY] EQUAL TO THE DENSITY CUTOFF
BROYDEN MIXING STARTS [NFRBROY] AFTER 0 STEPS
BROYDEN MIXING RESET [IBRESET] AFTER 8 STEPS
BROYDEN MIXING W02 1.0000E-02
ALEXANDER MIXING: 0.9000
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
NUMBER OF SPLINE POINTS: 5000
EXCHANGE CORRELATION FUNCTIONALS
LDA EXCHANGE: NONE
LDA XC THROUGH PADE APPROXIMATION
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996)
*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1796 kBYTES ***
AUTOMATIC DETERMINATION OF THE POINT GROUP:
THE POINT GROUP OF THE CRYSTAL IS THE FULL CUBIC GROUP
THE SPACE GROUP IS NON-SYMMORPHIC,
(SUM OF TRANSLATION VECTORS= 18.000000)
THE POINT GROUP OF THE CRYSTAL IS m3m(oh) [INDEX=32]
NUMBER OF PRIMITIVE CELL: 1
THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
SYMMETRY UNIQUE (INEQUIVALENT) ATOM: 1
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
NUMBER OF IRREDUCIBLE REPRESENTATIONS: 10
DIMENSION OF IR: 1 1 1 1 2 2 3 3 3 3
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Si 0.000000 0.000000 0.000000 3
2 Si -2.625000 2.625000 2.625000 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 2
K POINTS MONKHORST-PACK MESH 4 4 4
MAXIMAL NUMBER OF K POINTS 64
CONSTANT VECTOR SHIFT (MACDONALD) 0.000 0.000 0.000
NON SYMMETRIC SPECIAL K POINTS
--> (SEE THE FILE KPTS_GENERATION FOR MORE INFORMATION)
NUMBER OF SPECIAL K POINTS (IN CARTESIAN COORDINATES): 10
NKP KX KY KZ WEIGHT
1 -0.375000 0.375000 0.375000 0.031250
2 -0.125000 0.125000 0.625000 0.093750
3 0.125000 -0.125000 0.875000 0.093750
4 -0.625000 0.625000 0.125000 0.093750
5 -0.375000 -0.125000 0.375000 0.093750
6 -0.125000 -0.375000 0.625000 0.187500
7 -0.875000 0.375000 -0.125000 0.187500
8 -0.375000 -0.625000 0.375000 0.093750
9 -0.125000 0.125000 0.125000 0.031250
10 0.125000 -0.125000 0.375000 0.093750
****************************************************************
NUMBER OF STATES: 4
NUMBER OF ELECTRONS: 8.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 4
============================================================
| SILICON SGS PSEUDOPOTENTIAL |
============================================================
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Si 28.0860 1.2000 NO KLEINMAN S NONLOCAL *
* P NONLOCAL *
* D LOCAL *
****************************************************************
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 2976 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 3204 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: FACE CENTERED CUBIC
POINT GROUP : [CUBIC] m3m(oh)
LATTICE CONSTANT(a.u.): 10.50000
CELL DIMENSION: 10.5000 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 289.40625
LATTICE VECTOR A1(BOHR): -5.2500 0.0000 5.2500
LATTICE VECTOR A2(BOHR): 0.0000 5.2500 5.2500
LATTICE VECTOR A3(BOHR): -5.2500 5.2500 0.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0952 -0.0952 0.0952
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0952 0.0952 0.0952
RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0952 0.0952 -0.0952
REAL SPACE MESH: 24 24 24
WAVEFUNCTION CUTOFF(RYDBERG): 16.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 64.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 609
NUMBER OF PLANE WAVES AT GAMMA POINT 331
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 1223
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 1223
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 10
NKP KX KY KZ WEIGHT NGW
1 -0.37500 0.37500 0.37500 0.03125 314
2 -0.12500 0.12500 0.62500 0.09375 316
3 0.12500 -0.12500 0.87500 0.09375 316
4 -0.62500 0.62500 0.12500 0.09375 309
5 -0.37500 -0.12500 0.37500 0.09375 311
6 -0.12500 -0.37500 0.62500 0.18750 315
7 -0.87500 0.37500 -0.12500 0.18750 313
8 -0.37500 -0.62500 0.37500 0.09375 314
9 -0.12500 0.12500 0.12500 0.03125 319
10 0.12500 -0.12500 0.37500 0.09375 312
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 4100 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 4068 kBYTES ***
GENERATE ATOMIC BASIS SET
Si SLATER ORBITALS
3S ALPHA= 1.6344 OCCUPATION= 2.00
3P ALPHA= 1.4284 OCCUPATION= 2.00
INITIALIZATION TIME: 1.80 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 4268 kBYTES ***
****************************************************************
PROCESSOR 0 ALLOCATION OF 24400 WORDS OF MEMORY FAILED
****************************************************************
*** MEMORY| THE NEW SIZE OF THE PROGRAM IS 4436 kBYTES ***
================================================================
BIG MEMORY ALLOCATIONS
SCR 139842016 WORK 100400
ATWFR 100400 C0 48808
RS2 40160 RS1 40160
RS3 40160 TWNS 40000
XF 31250 PSI 31250
----------------------------------------------------------------
[PEAK NUMBER 76] PEAK MEMORY 140344472 = 1122.8 MBytes
================================================================
STOPGM! STACK OF MAIN CALLS:
STOPGM! CALL ATOMWF
STOPGM! CALL PHFAC
PROGRAM STOPS IN SUBROUTINE MEMORY| ALLOCATION FAILED (EIGKR)
what happen? help me
Carlos
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