[CPMD-list] input and output files for calculating chemical potential
fafa chiker
chikersba at yahoo.fr
Wed Sep 20 17:50:46 CEST 2006
Hello
Thank your for your reply.
So the version of the cpmd code which I use is 3.11.0,
For each studied bulk structures (GaAs, As, and Ga) I made three steps of running programs separately with the same restart (the input and output files were attached bellow):
1- Optimize Wave function
2- Optimize geometry
3- Kohn-sham energies
So I remarked several changes when I increased the cutoff plane waves and the K-points (I have tested for 13, 40, and 100Ryd also for MP-K-Points for 2x2x2, 4x4x4 and 6x6x6 also for 8x8x8), so the problem why I find different values of chemical potential in each case, then I have tested for bulk As and bulk Ga with one atom in unit cell and we have compared the occupied energies with the following tables
http://physics.nist.gov/PhysRefData/DFTdata/Tables/31Ga-T.html
http://physics.nist.gov/PhysRefData/DFTdata/Tables/33As-T.html
so I find some agreement, but the questions is, its right to keep one atom in the unit cell of the bulk Ga or As???
best regard
fafa
The Input and output files for GaAs bulk:
&CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE ORBITALS
1.0e-6
MAXSTEP
300
MEMORY SMALL
&END
&SYSTEM
ANGSTROM
CELL
5.63857196 1.0 1.0 0 0 0
SYMMETRY
2
KPOINTS MONKHORST-PACK
4 4 4
CUTOFF
40
&END
&ATOMS
*Ga-q3
LMAX=P LOC=P
1
0.00000000 0.00000000 0.00000000
*As-q5
LMAX=P LOC=P
1
0.25000000 0.25000000 0.25000000
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
1.E-08
&END
PROGRAM CPMD STARTED AT: Thu Aug 31 11:04:48 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Dec 19 2005 -- 14:15:36 ***
THE INPUT FILE IS: input.in
THIS JOB RUNS ON: clic4h32.hrz.tu-chemnitz.de
THE CURRENT DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/8atoms/bulk_GaAs_8/GaAs_bulk2
THE TEMPORARY DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/8atoms/bulk_GaAs_8/GaAs_bulk2
THE PROCESS ID IS: 14406
SINGLE POINT DENSITY OPTIMIZATION
EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX
PATH TO THE RESTART FILES: ./
RESTART WITH OLD DENSITY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 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 200
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-08
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 2160/ 15740 kBYTES ***
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Ga 0.000000 0.000000 0.000000 3
2 As -2.663839 2.663839 2.663839 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: 6
NUMBER OF ELECTRONS: 8.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 0.0 0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 6
Goedecker/Hartwigsen s ? PP
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Ga 69.7200 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
* As 74.9220 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 64 322 2 14 38 0 1
1 64 324 2 14 40 1 1
2 65 326 3 14 40 0 1
3 65 323 2 14 40 0 1
4 62 323 2 14 40 1 1
5 62 325 2 14 40 0 1
6 62 327 3 14 40 1 1
7 62 329 2 14 40 0 1
8 62 329 2 14 40 0 1
9 62 322 2 13 39 1 1
10 61 327 3 12 40 0 1
11 62 324 2 12 40 0 1
12 60 325 2 12 40 1 1
13 60 329 2 12 40 0 1
14 61 329 3 12 40 1 1
15 61 325 2 12 40 0 1
G=0 COMPONENT ON PROCESSOR : 9
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 3828/ 15800 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 3840/ 15808 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 3900/ 15864 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: FACE CENTERED CUBIC
LATTICE CONSTANT(a.u.): 10.65536
CELL DIMENSION: 10.6554 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 302.44325
LATTICE VECTOR A1(BOHR): -5.3277 0.0000 5.3277
LATTICE VECTOR A2(BOHR): 0.0000 5.3277 5.3277
LATTICE VECTOR A3(BOHR): -5.3277 5.3277 0.0000
RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0938 -0.0938 0.0938
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0938 0.0938 0.0938
RECIP. LAT. VEC. B3(2Pi/BOHR): -0.0938 0.0938 -0.0938
REAL SPACE MESH: 36 36 36
WAVEFUNCTION CUTOFF(RYDBERG): 40.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 1989
NUMBER OF PLANE WAVES AT GAMMA POINT 1291
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 5209
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 322
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 10
NKP KX KY KZ WEIGHT NGW
1 -0.37500 0.37500 0.37500 0.03125 1293
2 -0.12500 0.12500 0.62500 0.09375 1291
3 0.12500 -0.12500 0.87500 0.09375 1291
4 -0.62500 0.62500 0.12500 0.09375 1287
5 -0.37500 -0.12500 0.37500 0.09375 1299
6 -0.12500 -0.37500 0.62500 0.18750 1290
7 -0.87500 0.37500 -0.12500 0.18750 1286
8 -0.37500 -0.62500 0.37500 0.09375 1292
9 -0.12500 0.12500 0.12500 0.03125 1297
10 0.12500 -0.12500 0.37500 0.09375 1308
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 6900/ 19588 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 5860/ 16752 kBYTES ***
GENERATE ATOMIC BASIS SET
Ga SLATER ORBITALS
4S ALPHA= 1.3514 OCCUPATION= 2.00
4P ALPHA= 1.3514 OCCUPATION= 1.00
As SLATER ORBITALS
4S ALPHA= 1.7027 OCCUPATION= 2.00
4P ALPHA= 1.7027 OCCUPATION= 3.00
INITIALIZATION TIME: 0.37 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 6300/ 18828 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 4 6
RV30| WARNING! NO DENSITY INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 6540/ 19248 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 6592/ 19248 kBYTES ***
ATRHO| CHARGE(R-SPACE): 8.000000 (G-SPACE): 8.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ga 0.000000 0.000000 0.000000
2 As -2.663839 2.663839 2.663839
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 3
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.64 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 7884/ 19348 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<< 1:10<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.03
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 7.675E-02 2.713E-02 6.00 0.11
2 0 3.095E-02 3.231E-03 5.00 0.12
3 0 1.425E-02 8.085E-04 5.00 0.13
4 0 7.879E-03 1.451E-04 5.00 0.12
5 0 3.986E-03 4.687E-05 5.00 0.15
6 0 2.317E-03 9.228E-06 5.00 0.14
7 0 1.317E-03 3.132E-06 5.00 0.12
.
.
.
.
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ga 0.000000 0.000000 0.000000
2 As -2.663839 2.663839 2.663839
****************************************************************
EIGENVALUES(EV) AND OCCUPATION:
K POINT: 1 -0.375000 0.375000 0.375000 0.031250
1 -8.9031940 2.000 2 -3.1903710 2.000
3 1.5508837 2.000 4 1.6664355 2.000
5 4.0428134 0.000 6 7.8487508 0.000
K POINT: 2 -0.125000 0.125000 0.625000 0.093750
1 -8.8017916 2.000 2 -2.7134478 2.000
3 0.3407802 2.000 4 0.7484079 2.000
5 5.3534415 0.000 6 6.3846285 0.000
K POINT: 3 0.125000 -0.125000 0.875000 0.093750
1 -8.0460704 2.000 2 -3.9508217 2.000
3 -0.2628224 2.000 4 0.2948036 2.000
5 5.0459430 0.000 6 5.8660493 0.000
K POINT: 4 -0.625000 0.625000 0.125000 0.093750
1 -8.2283279 2.000 2 -3.7976844 2.000
3 -0.7085030 2.000 4 0.9854249 2.000
5 5.5759226 0.000 6 8.5026310 0.000
K POINT: 5 -0.375000 -0.125000 0.375000 0.093750
1 -9.1724782 2.000 2 -2.2556148 2.000
3 0.6561747 2.000 4 1.9156601 2.000
5 5.1462301 0.000 6 7.7907871 0.000
K POINT: 6 -0.125000 -0.375000 0.625000 0.187500
1 -8.5602867 2.000 2 -3.3200608 2.000
3 -0.1595224 2.000 4 1.0032010 2.000
5 5.9851131 0.000 6 7.3617708 0.000
K POINT: 7 -0.875000 0.375000 -0.125000 0.187500
1 -8.0007519 2.000 2 -3.9800217 2.000
3 -0.7157728 2.000 4 0.2266321 2.000
5 6.1991053 0.000 6 7.7366430 0.000
K POINT: 8 -0.375000 -0.625000 0.375000 0.093750
1 -8.5039972 2.000 2 -3.7789823 2.000
3 0.5468501 2.000 4 1.2650502 2.000
5 4.9547135 0.000 6 7.5939755 0.000
K POINT: 9 -0.125000 0.125000 0.125000 0.031250
1 -9.9395783 2.000 2 0.5627347 2.000
3 2.2677022 2.000 4 2.3896480 2.000
5 4.2409025 0.000 6 7.0820303 0.000
K POINT: 10 0.125000 -0.125000 0.375000 0.093750
1 -9.5310530 2.000 2 -1.1160647 2.000
3 1.4897622 2.000 4 1.5516337 2.000
5 5.3978644 0.000 6 6.4097745 0.000
CHEMICAL POTENTIAL = 2.3896482571 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.84181E-02 NORM = 2.44250E+00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 8.000000
IN R-SPACE = 8.000000
(B+E2+X-V) TOTAL ENERGY = -8.70548218 A.U.
(B) BAND ENERGY = -0.77597791 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -8.64411832 A.U.
(S) ESELF = 11.30336461 A.U.
(R) ESR = 0.00039205 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -2.35028926 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -3.06490332 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
TWNS 280000 ATWFR 200800
GNL 160640 WORK 100400
VR 40160 RPS 40160
RS2 40160 RS3 40160
RS1 40160 CAT 40000
----------------------------------------------------------------
[PEAK NUMBER 90] PEAK MEMORY 782647 = 6.3 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
S_INVFFT 12462 11.40 11.22
S_FWFFT 12382 10.33 10.74
FFTCOM 24849 9.49 41.62
FNONLOC 6224 7.76 8.29
FFT-G/S 74542 4.90 5.15
VPSI 6224 4.81 5.02
RNLSM1 6224 4.14 4.14
GLOSUM 29438 1.91 23.04
FRIESNER_C 10 1.52 1.75
SUMFNL 6224 0.67 8.04
HPSI 6204 0.36 0.44
JACOBI 9767 0.36 0.49
RGS_C 1261 0.25 0.23
ATRHO 1 0.21 0.22
SUMHMAT 1271 0.17 2.12
OVLAP2_C 1156 0.13 0.09
----------------------------------------------------------------
TOTAL TIME 58.41 122.60
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 58.99 SECONDS
ELAPSED TIME : 0 HOURS 2 MINUTES 5.94 SECONDS
PROGRAM CPMD ENDED AT: Thu Aug 31 11:06:54 2006
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 1290. BYTES 1879. =
= BROADCAST 11712. BYTES 255. =
= GLOBAL SUMMATION 209. BYTES 36942. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 10756. BYTES 24849. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 121.260 MB/S 0.020 SEC =
= BROADCAST 59.731 MB/S 0.050 SEC =
= GLOBAL SUMMATION 12.070 MB/S 2.560 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 28.678 MB/S 9.320 SEC =
= SYNCHRONISATION 0.001 SEC =
================================================================
Input and output files for As bulk:
&CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE ORBITALS
1.0e-6
MAXSTEP
300
MEMORY SMALL
&END
&SYSTEM
POINT GROUP
AUTO
SYMMETRY
RHOMBOHEDRAL
SCALE
ANGSTROM
CELL
4.101800 1.0 1.0 0.579935 0.579935 0.579935
KPOINTS MONKHORST-PACK
4 4 4
CUTOFF
40
&END
&ATOMS
*As-q5
LMAX=P LOC=P
2
0.22764000 0.22764000 0.22764000
-0.2276400 -0.2276400 -0.2276400
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
1.E-08
&END
PROGRAM CPMD STARTED AT: Thu Aug 31 13:49:24 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Dec 19 2005 -- 14:15:36 ***
THE INPUT FILE IS: input.in
THIS JOB RUNS ON: clic1i33.hrz.tu-chemnitz.de
THE CURRENT DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/As_bulk
THE TEMPORARY DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/As_bulk
THE PROCESS ID IS: 13256
SINGLE POINT DENSITY OPTIMIZATION
EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX
PATH TO THE RESTART FILES: ./
RESTART WITH OLD DENSITY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 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 200
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-08
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 2088/ 14644 kBYTES ***
AUTOMATIC DETERMINATION OF THE POINT GROUP:
THE CRYSTAL SYSTEM IS TRIGONAL WITH 12 OPERATIONS:
1 3[ 0 0 1] 3[ 0 0 -1] 2[ 0 1 0] 2[ 1 0 0]
2[ 1 1 0] -1 -3[ 0 0 1] -3[ 0 0 -1] -2[ 0 1 0]
-2[ 1 0 0] -2[ 1 1 0]
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC
THE POINT GROUP OF THE CRYSTAL IS <3>m(d3) [INDEX=10]
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: 6
DIMENSION OF IR: 1 1 1 1 2 2
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 As 0.000000 0.000001 4.491551 3
2 As 0.000000 -0.000001 -4.491551 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 0.000000 0.000000 0.441955 0.031250
2 0.272751 0.157473 0.343743 0.093750
3 0.545503 0.314946 0.245531 0.093750
4 -0.272751 -0.157473 0.540167 0.093750
5 0.000000 0.314946 0.245531 0.093750
6 0.272751 0.472419 0.147318 0.187500
7 -0.545503 0.000000 0.441955 0.187500
8 0.000000 0.629892 0.049106 0.093750
9 0.000000 0.000000 0.147318 0.031250
10 0.272751 0.157473 0.049106 0.093750
****************************************************************
NUMBER OF STATES: 7
NUMBER OF ELECTRONS: 10.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 0.0 0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 7
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* As 74.9220 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 61 307 2 14 38 0 1
1 60 308 2 14 38 1 1
2 60 307 2 14 38 0 1
3 61 310 2 14 38 1 1
4 59 307 2 14 38 0 1
5 60 308 2 14 38 1 1
6 60 307 2 14 38 0 1
7 61 312 2 14 40 0 1
8 62 309 2 14 40 1 1
9 62 308 2 14 40 0 1
10 62 311 2 14 40 1 1
11 58 311 2 12 40 0 1
12 58 309 2 12 40 1 1
13 59 311 2 12 40 0 1
14 59 308 2 12 40 1 1
15 60 301 2 11 39 0 1
G=0 COMPONENT ON PROCESSOR : 15
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 3264/ 14708 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 3276/ 14716 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 3336/ 14772 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: RHOMBOHEDRAL
POINT GROUP : [TRIGONAL] <3>m(d3d)
LATTICE CONSTANT(a.u.): 7.75128
CELL DIMENSION: 7.7513 1.0000 1.0000 0.5799 0.5799 0.5799
VOLUME(OMEGA IN BOHR^3): 287.50815
LATTICE VECTOR A1(BOHR): 0.0000 4.1019 6.5770
LATTICE VECTOR A2(BOHR): 3.5524 -2.0510 6.5770
LATTICE VECTOR A3(BOHR): -3.5524 -2.0510 6.5770
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0000 -0.1625 -0.0507
RECIP. LAT. VEC. B2(2Pi/BOHR): -0.1408 0.0813 -0.0507
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.1408 0.0813 -0.0507
REAL SPACE MESH: 32 32 32
WAVEFUNCTION CUTOFF(RYDBERG): 40.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 1923
NUMBER OF PLANE WAVES AT GAMMA POINT 1225
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 4934
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 307
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 10
NKP KX KY KZ WEIGHT NGW
1 0.00000 0.00000 0.44196 0.03125 1222
2 0.27275 0.15747 0.34374 0.09375 1235
3 0.54550 0.31495 0.24553 0.09375 1243
4 -0.27275 -0.15747 0.54017 0.09375 1234
5 0.00000 0.31495 0.24553 0.09375 1228
6 0.27275 0.47242 0.14732 0.18750 1230
7 -0.54550 0.00000 0.44196 0.18750 1227
8 0.00000 0.62989 0.04911 0.09375 1228
9 0.00000 0.00000 0.14732 0.03125 1216
10 0.27275 0.15747 0.04911 0.09375 1228
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 5004/ 17164 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 4436/ 15268 kBYTES ***
GENERATE ATOMIC BASIS SET
As SLATER ORBITALS
4S ALPHA= 1.7027 OCCUPATION= 2.00
4P ALPHA= 1.7027 OCCUPATION= 3.00
INITIALIZATION TIME: 0.24 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 4764/ 16504 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 5 7
RV30| WARNING! NO DENSITY INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5000/ 16844 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 5048/ 16860 kBYTES ***
ATRHO| CHARGE(R-SPACE): 10.000000 (G-SPACE): 10.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 As 0.000000 0.000001 4.491551
2 As 0.000000 -0.000001 -4.491551
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 3
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 0.48 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 6268/ 16964 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<< 1:10<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.02
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.205E-01 2.495E-02 6.00 0.10
2 0 2.164E-02 5.173E-04 5.00 0.14
3 0 9.212E-02 8.238E-05 5.00 0.11
4 0 2.112E-02 1.046E-05 5.00 0.11
5 0 5.871E-02 2.850E-06 5.00 0.09
6 0 1.222E-02 3.948E-07 5.00 0.11
7 0 2.688E-02 1.150E-07 5.00 0.11
8 0 5.214E-03 1.500E-08 5.00 0.14
9 1 1.046E-02 8.481E-09 4.57 0.08
10 1 1.972E-03 8.487E-09 4.29 0.09
11 1 3.828E-03 8.488E-09 4.29 0.11
.
.
..
.
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 As 0.000000 0.000001 4.491551
2 As 0.000000 -0.000001 -4.491551
****************************************************************
EIGENVALUES(EV) AND OCCUPATION:
K POINT: 1 0.000000 0.000000 0.441955 0.031250
1 -9.9741066 2.000 2 -4.3318874 2.000
3 2.3751131 2.000 4 2.3751140 2.000
5 3.4851468 2.000 6 5.8977578 0.000
7 5.8977602 0.000
K POINT: 2 0.272751 0.157473 0.343743 0.093750
1 -9.5174167 2.000 2 -4.2438229 2.000
3 -0.0501504 2.000 4 1.0472447 2.000
5 3.0448440 2.000 6 7.0143754 0.000
7 8.5595881 0.000
K POINT: 3 0.545503 0.314946 0.245531 0.093750
1 -8.2371404 2.000 2 -5.9159114 2.000
3 -0.2859200 2.000 4 0.5095946 2.000
5 1.5806253 2.000 6 6.7089493 0.000
7 9.3555145 0.000
K POINT: 4 -0.272751 -0.157473 0.540167 0.093750
1 -9.1539916 2.000 2 -4.9879754 2.000
3 -0.5573965 2.000 4 1.4124933 2.000
5 3.4833544 2.000 6 6.8369750 0.000
7 7.2131290 0.000
K POINT: 5 0.000000 0.314946 0.245531 0.093750
1 -9.7143249 2.000 2 -4.3676347 2.000
3 0.8720316 2.000 4 1.8946252 2.000
5 4.6470841 0.000 6 5.3072669 0.000
7 6.6370902 0.000
K POINT: 6 0.272751 0.472419 0.147318 0.187500
1 -8.5409444 2.000 2 -5.9354174 2.000
3 -0.3425543 2.000 4 2.3275896 2.000
5 2.6673659 2.000 6 6.4454988 0.000
7 7.4942957 0.000
K POINT: 7 -0.545503 0.000000 0.441955 0.187500
1 -8.1126780 2.000 2 -6.1328716 2.000
3 -0.7689637 2.000 4 0.2914911 2.000
5 3.2339172 2.000 6 6.7334589 0.000
7 9.1678352 0.000
K POINT: 8 0.000000 0.629892 0.049106 0.093750
1 -8.2650130 2.000 2 -6.5829595 2.000
3 1.1893412 2.000 4 1.5112317 2.000
5 3.3776464 2.000 6 5.8131783 0.000
7 7.1517414 0.000
K POINT: 9 0.000000 0.000000 0.147318 0.031250
1 -10.6164941 2.000 2 -2.2235422 2.000
3 2.2360148 2.000 4 2.2360161 2.000
5 3.1278103 2.000 6 7.1016454 0.000
7 7.1016474 0.000
K POINT: 10 0.272751 0.157473 0.049106 0.093750
1 -9.9806363 2.000 2 -3.7493490 2.000
3 1.4278927 2.000 4 1.9764966 2.000
5 3.4223533 2.000 6 6.1597456 0.000
7 8.0901207 0.000
CHEMICAL POTENTIAL = 4.6470832919 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 2.24860E-02 NORM = 3.29112E+00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 9.812500
IN R-SPACE = 9.812500
(B+E2+X-V) TOTAL ENERGY = -12.87151967 A.U.
(B) BAND ENERGY = -0.72525175 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -13.10401503 A.U.
(S) ESELF = 16.62259502 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.04249740 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -3.96822453 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
TWNS 140000 ATWFR 100400
WORK 100400 GNL 80320
RS2 40160 RS1 40160
RS3 40160 SCR 20734
VR 20080 RPS 20080
----------------------------------------------------------------
[PEAK NUMBER 96] PEAK MEMORY 478825 = 3.8 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
FFTCOM 17558 5.92 22.34
S_FWFFT 8725 5.19 5.17
S_INVFFT 8824 5.02 5.29
FFT-G/S 52665 2.96 3.06
VPSI 3765 2.94 2.77
FNONLOC 3765 2.90 3.28
RNLSM1 3765 1.73 1.96
GLOSUM 20397 1.35 16.55
FRIESNER_C 10 1.17 1.22
SUMFNL 3765 0.59 5.55
HPSI 3745 0.23 0.28
JACOBI 6829 0.23 0.34
RGS_C 771 0.21 0.18
OVLAP2_C 683 0.10 0.06
ATRHO 1 0.10 0.11
W_WFNIO 1 0.09 0.35
----------------------------------------------------------------
TOTAL TIME 30.73 68.49
****************************************************************
CPU TIME : 0 HOURS 0 MINUTES 31.17 SECONDS
ELAPSED TIME : 0 HOURS 1 MINUTES 11.73 SECONDS
PROGRAM CPMD ENDED AT: Thu Aug 31 13:50:36 2006
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 1182. BYTES 2175. =
= BROADCAST 1365. BYTES 1237. =
= GLOBAL SUMMATION 212. BYTES 24952. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 7175. BYTES 17558. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 128.574 MB/S 0.020 SEC =
= BROADCAST 56.304 MB/S 0.030 SEC =
= GLOBAL SUMMATION 12.225 MB/S 1.730 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 21.424 MB/S 5.880 SEC =
= SYNCHRONISATION 0.001 SEC =
================================================================
Input and output files for Ga bulk:
&CPMD
OPTIMIZE WAVEFUNCTION
CONVERGENCE ORBITALS
1.0e-6
MAXSTEP
300
MEMORY SMALL
&END
&SYSTEM
POINT GROUP
AUTO
SYMMETRY
ORTHORHOMBIC
SCALE
ANGSTROM
CELL
4.510178 1.0013 1.695 0 0 0
KPOINTS MONKHORST-PACK
4 4 4
CUTOFF
40
&END
&ATOMS
*Ga-q3
LMAX=P LOC=P
8
0.00000000 0.07850000 0.15250000
0.50000000 0.07850000 0.65250000
0.50000000 0.57850000 -0.1525000
0.00000000 0.57850000 0.34750000
0.00000000 -0.0785000 -0.1525000
0.50000000 -0.0785000 0.34750000
0.50000000 0.42150000 0.15250000
0.00000000 0.42150000 0.65250000
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
1.E-08
&END
PROGRAM CPMD STARTED AT: Thu Aug 31 14:41:58 2006
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
VERSION 3.9.1
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
*** Dec 19 2005 -- 14:15:36 ***
THE INPUT FILE IS: input.in
THIS JOB RUNS ON: clic1i33.hrz.tu-chemnitz.de
THE CURRENT DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/Ga_bulk
THE TEMPORARY DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/Ga_bulk
THE PROCESS ID IS: 20336
SINGLE POINT DENSITY OPTIMIZATION
EXACT DIAGONALIZATION OF KOHN-SHAM MATRIX
PATH TO THE RESTART FILES: ./
RESTART WITH OLD DENSITY
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 1 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 200
MAX. KRYLOV SUBSPACE 6
MAX. KRYLOV BLOCK SIZE FIXED LATER (WAITING FOR NSTATE)
MAX. BETA^2 1.0000E-08
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 2080/ 14636 kBYTES ***
AUTOMATIC DETERMINATION OF THE POINT GROUP:
THE CRYSTAL SYSTEM IS ORTHORHOMBIC WITH 8 OPERATIONS:
1 2[ 1 0 0] 2[ 0 1 0] 2[ 0 0 1] -1
-2[ 1 0 0] -2[ 0 1 0] -2[ 0 0 1]
THE SPACE GROUP IS NON-SYMMORPHIC,
(SUM OF TRANSLATION VECTORS= 4.000000)
THE POINT GROUP OF THE CRYSTAL IS mmm(d2h) [INDEX=27]
NUMBER OF PRIMITIVE CELLS: 2
THE POINT GROUP OF THE CRYSTAL CONTAINS THE INVERSION
SYMMETRY UNIQUE (INEQUIVALENT) ATOM: 1
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06
MULTTB| SUPERCELL ATOMS FORM NO BASIS FOR THIS POINT GROUP
NUMBER OF IRREDUCIBLE REPRESENTATIONS: 8
DIMENSION OF IR: 1 1 1 1 1 1 1 1
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 Ga 0.000000 0.669925 2.203089 3
2 Ga 4.261500 0.669925 9.426332 3
3 Ga 4.261500 4.936966 -2.203089 3
4 Ga 0.000000 4.936966 5.020154 3
5 Ga 0.000000 -0.669925 -2.203089 3
6 Ga 4.261500 -0.669925 5.020154 3
7 Ga 4.261500 3.597115 2.203089 3
8 Ga 0.000000 3.597115 9.426332 3
****************************************************************
******************* SPECIAL K-POINTS GENERATION ****************
DIMENSIONS ARE:
NUMBER OF ATOMS 8
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): 8
NKP KX KY KZ WEIGHT
1 0.375000 0.374513 0.221239 0.125000
2 0.375000 0.374513 0.073746 0.125000
3 0.375000 0.124838 0.221239 0.125000
4 0.375000 0.124838 0.073746 0.125000
5 0.125000 0.374513 0.221239 0.125000
6 0.125000 0.374513 0.073746 0.125000
7 0.125000 0.124838 0.221239 0.125000
8 0.125000 0.124838 0.073746 0.125000
****************************************************************
NUMBER OF STATES: 14
NUMBER OF ELECTRONS: 24.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 0.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0
0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 14
Goedecker/Hartwigsen s ? PP
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* Ga 69.7200 1.2000 NO GOEDECKER S NONLOCAL *
* P NONLOCAL *
* D NONLOCAL *
* F LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 185 1129 2 30 98 1 1
1 183 1129 2 30 98 1 1
2 185 1129 3 30 98 1 1
3 187 1129 2 30 98 0 1
4 186 1112 2 29 97 1 1
5 185 1129 2 30 98 1 1
6 185 1127 3 30 98 1 1
7 185 1125 2 30 98 1 1
8 183 1121 2 30 98 1 1
9 181 1121 2 30 98 1 1
10 181 1121 3 30 98 1 1
11 179 1121 2 30 98 0 1
12 179 1121 2 30 98 1 1
13 178 1118 2 28 100 1 1
14 180 1122 3 28 100 1 1
15 180 1122 2 28 100 1 1
G=0 COMPONENT ON PROCESSOR : 4
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 3408/ 14852 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 3432/ 14880 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 3588/ 15024 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: ORTHORHOMBIC
POINT GROUP : [ORTHORHOMBIC] mmm(d2h)
LATTICE CONSTANT(a.u.): 8.52300
CELL DIMENSION: 8.5230 1.0013 1.6950 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 1050.77921
LATTICE VECTOR A1(BOHR): 8.5230 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 8.5341 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 14.4465
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.1173 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1172 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0692
REAL SPACE MESH: 36 36 60
WAVEFUNCTION CUTOFF(RYDBERG): 40.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 5843
NUMBER OF PLANE WAVES AT GAMMA POINT 4501
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 17976
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 1129
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 8
NKP KX KY KZ WEIGHT NGW
1 0.37500 0.37451 0.22124 0.12500 4472
2 0.37500 0.37451 0.07375 0.12500 4488
3 0.37500 0.12484 0.22124 0.12500 4487
4 0.37500 0.12484 0.07375 0.12500 4497
5 0.12500 0.37451 0.22124 0.12500 4490
6 0.12500 0.37451 0.07375 0.12500 4499
7 0.12500 0.12484 0.22124 0.12500 4503
8 0.12500 0.12484 0.07375 0.12500 4490
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 5596/ 17748 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 5048/ 15880 kBYTES ***
GENERATE ATOMIC BASIS SET
Ga SLATER ORBITALS
4S ALPHA= 1.3514 OCCUPATION= 2.00
4P ALPHA= 1.3514 OCCUPATION= 1.00
INITIALIZATION TIME: 0.36 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 5388/ 18288 kBYTES ***
RV30! NUMBER OF STATES HAS CHANGED 12 14
RV30| WARNING! NO DENSITY INFORMATION
RESTART INFORMATION READ ON FILE ./RESTART
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 5636/ 19192 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 6056/ 19444 kBYTES ***
ATRHO| CHARGE(R-SPACE): 24.000000 (G-SPACE): 24.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ga 0.000000 0.669925 2.203089
2 Ga 4.261500 0.669925 9.426332
3 Ga 4.261500 4.936966 -2.203089
4 Ga 0.000000 4.936966 5.020154
5 Ga 0.000000 -0.669925 -2.203089
6 Ga 4.261500 -0.669925 5.020154
7 Ga 4.261500 3.597115 2.203089
8 Ga 0.000000 3.597115 9.426332
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 21
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 3.25 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 8260/ 19420 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<<1:8<<<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.13
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 1.481E-01 9.072E-03 6.00 0.65
2 0 5.675E-02 2.246E-03 5.00 0.67
3 0 3.785E-02 3.933E-04 5.00 0.69
4 0 2.946E-02 1.480E-04 5.00 0.69
5 0 3.463E-02 3.115E-05 5.00 0.66
6 0 2.597E-02 1.215E-05 5.00 0.67
7 0 2.616E-02 2.619E-06 5.00 0.65
8 0 1.748E-02 9.041E-07 5.00 0.69
9 0 1.591E-02 2.056E-07 5.00 0.65
10 0 9.943E-03 7.492E-08 5.00 0.67
11 0 8.592E-03 1.818E-08 5.00 0.66
12 2 5.214E-03 7.733E-09 4.79 0.64
13 3 4.417E-03 7.680E-09 4.07 0.54
14 4 2.661E-03 7.687E-09 3.71 0.50
15 5 2.250E-03 6.456E-09 3.50 0.47
16 6 1.362E-03 6.462E-09 3.14 0.42
17 6 1.162E-03 6.465E-09 2.86 0.38
18 7 7.122E-04 6.467E-09 2.64 0.33
19 7 6.165E-04 6.468E-09 2.50 0.34
20 8 3.847E-04 6.469E-09 2.29 0.31
21 8 3.393E-04 6.470E-09 2.14 0.29
22 9 2.161E-04 6.470E-09 2.00 0.27
23 9 1.946E-04 6.471E-09 1.79 0.26
24 10 1.266E-04 6.471E-09 1.71 0.22
25 10 1.325E-04 6.471E-09 1.43 0.18
26 11 9.219E-05 6.471E-09 1.29 0.19
27 11 1.169E-04 6.471E-09 1.07 0.14
28 11 8.398E-05 6.471E-09 1.07 0.16
29 11 1.091E-04 6.471E-09 1.07 0.16
30 11 7.970E-05 6.471E-09 1.07 0.14
31 11 1.048E-04 6.471E-09 1.07 0.14
32 11 7.720E-05 6.471E-09 1.07 0.15
33 11 1.021E-04 6.471E-09 1.07 0.14
34 11 7.546E-05 6.471E-09 1.07 0.15
35 11 1.000E-04 6.471E-09 1.07 0.17
36 11 7.405E-05 6.471E-09 1.07 0.15
37 11 9.826E-05 6.471E-09 1.07 0.15
38 12 7.277E-05 6.471E-09 0.86 0.12
39 12 9.658E-05 6.471E-09 0.71 0.11
40 12 7.154E-05 6.471E-09 0.71 0.10
41 12 9.492E-05 6.471E-09 0.71 0.11
42 12 7.030E-05 6.471E-09 0.71 0.09
43 12 9.325E-05 6.471E-09 0.71 0.12
44 12 6.906E-05 6.471E-09 0.71 0.11
45 12 9.157E-05 6.471E-09 0.71 0.10
46 12 6.779E-05 6.471E-09 0.71 0.11
47 12 8.985E-05 6.471E-09 0.71 0.12
48 12 6.651E-05 6.471E-09 0.71 0.11
49 12 8.811E-05 6.471E-09 0.71 0.10
50 12 6.520E-05 6.471E-09 0.71 0.11
51 12 8.635E-05 6.471E-09 0.71 0.10
52 12 6.388E-05 6.471E-09 0.71 0.11
53 12 8.456E-05 6.471E-09 0.71 0.10
54 12 6.254E-05 6.471E-09 0.71 0.10
55 12 8.275E-05 6.471E-09 0.71 0.11
56 12 6.118E-05 6.471E-09 0.71 0.11
57 12 8.093E-05 6.471E-09 0.71 0.10
58 12 5.981E-05 6.471E-09 0.71 0.11
59 12 7.909E-05 6.471E-09 0.71 0.10
60 12 5.844E-05 6.471E-09 0.71 0.10
61 12 7.724E-05 6.471E-09 0.71 0.12
62 12 5.706E-05 6.471E-09 0.71 0.11
63 12 7.538E-05 6.471E-09 0.71 0.10
64 12 5.567E-05 6.471E-09 0.71 0.11
65 12 7.352E-05 6.471E-09 0.71 0.10
66 12 5.428E-05 6.471E-09 0.71 0.11
67 12 7.166E-05 6.471E-09 0.71 0.11
68 12 5.289E-05 6.471E-09 0.71 0.10
69 12 6.980E-05 6.471E-09 0.71 0.11
70 12 5.151E-05 6.471E-09 0.71 0.09
71 12 6.795E-05 6.471E-09 0.71 0.10
72 13 5.013E-05 6.471E-09 0.64 0.10
73 13 6.611E-05 6.471E-09 0.36 0.06
74 13 4.876E-05 6.471E-09 0.36 0.06
.
.
.
.
.
.-
****************************************************************
* *
* FINAL RESULTS *
* *
****************************************************************
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 Ga 0.000000 0.669925 2.203089
2 Ga 4.261500 0.669925 9.426332
3 Ga 4.261500 4.936966 -2.203089
4 Ga 0.000000 4.936966 5.020154
5 Ga 0.000000 -0.669925 -2.203089
6 Ga 4.261500 -0.669925 5.020154
7 Ga 4.261500 3.597115 2.203089
8 Ga 0.000000 3.597115 9.426332
****************************************************************
EIGENVALUES(EV) AND OCCUPATION:
K POINT: 1 0.375000 0.374513 0.221239 0.125000
1 -5.5177660 2.000 2 -5.0297283 2.000
3 -3.9373869 2.000 4 -3.9199168 2.000
5 -2.9268806 2.000 6 -2.8458531 2.000
7 -1.9752444 2.000 8 -1.3540801 2.000
9 0.6566251 2.000 10 1.7490589 2.000
11 1.7495878 2.000 12 1.7987773 2.000
13 4.6246182 0.000 14 4.6516379 0.000
K POINT: 2 0.375000 0.374513 0.073746 0.125000
1 -5.7812329 2.000 2 -4.4932152 2.000
3 -4.0627354 2.000 4 -4.0075182 2.000
5 -2.9934466 2.000 6 -2.5179377 2.000
7 -2.2572476 2.000 8 -0.8670415 2.000
9 -0.0395152 2.000 10 0.9841585 2.000
11 1.1472315 2.000 12 2.1445691 2.000
13 4.9693674 0.000 14 6.2638411 0.000
K POINT: 3 0.375000 0.124838 0.221239 0.125000
1 -6.4083384 2.000 2 -5.9133744 2.000
3 -4.5805616 2.000 4 -4.0806834 2.000
5 -1.6398664 2.000 6 -1.2625566 2.000
7 -0.1675854 2.000 8 -0.0333847 2.000
9 1.4272331 2.000 10 1.5425101 2.000
11 1.9578216 2.000 12 2.2023377 2.000
13 4.3810381 0.000 14 4.4433520 0.000
K POINT: 4 0.375000 0.124838 0.073746 0.125000
1 -6.6762696 2.000 2 -5.3776154 2.000
3 -4.8455225 2.000 4 -3.4952311 2.000
5 -2.6179445 2.000 6 -1.8824783 2.000
7 0.1312914 2.000 8 0.3880224 2.000
9 1.3669320 2.000 10 2.0523750 2.000
11 2.4126851 2.000 12 2.6964706 2.000
13 3.7577888 0.000 14 4.0132084 0.000
K POINT: 5 0.125000 0.374513 0.221239 0.125000
1 -6.4246162 2.000 2 -5.9362565 2.000
3 -4.6473622 2.000 4 -4.1998948 2.000
5 -1.2625207 2.000 6 -1.0093526 2.000
7 -0.3650666 2.000 8 0.3058972 2.000
9 1.2898386 2.000 10 1.7717546 2.000
11 2.2569627 2.000 12 2.3106558 2.000
13 3.7434872 0.000 14 4.1009199 0.000
K POINT: 6 0.125000 0.374513 0.073746 0.125000
1 -6.6903296 2.000 2 -5.4132597 2.000
3 -4.8995025 2.000 4 -3.7950596 2.000
5 -2.1066321 2.000 6 -1.7463914 2.000
7 0.2785308 2.000 8 0.6397481 2.000
9 1.4946826 2.000 10 1.6637303 2.000
11 2.7398492 2.000 12 2.9015629 2.000
13 3.4569062 0.000 14 4.0314632 0.000
K POINT: 7 0.125000 0.124838 0.221239 0.125000
1 -7.3289137 2.000 2 -6.8402049 2.000
3 -2.5083236 2.000 4 -2.2839522 2.000
5 -1.9617955 2.000 6 -1.1018483 2.000
7 -0.5911357 2.000 8 -0.1101552 2.000
9 1.6423497 2.000 10 1.7519874 2.000
11 2.7953237 2.000 12 2.8101948 2.000
13 3.6831708 0.000 14 3.9424977 0.000
K POINT: 8 0.125000 0.124838 0.073746 0.125000
1 -7.5948346 2.000 2 -6.3195725 2.000
3 -3.3637952 2.000 4 -2.3498784 2.000
5 -2.2303482 2.000 6 -0.5931898 2.000
7 -0.3353427 2.000 8 0.6575146 2.000
9 1.2071320 2.000 10 2.2064402 2.000
11 3.0754483 2.000 12 3.1917958 2.000
13 3.3509268 0.000 14 3.8240114 0.000
CHEMICAL POTENTIAL = 3.1917942364 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 1.71607E-02 NORM = 8.05491E+00
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 24.000000
IN R-SPACE = 24.000000
(B+E2+X-V) TOTAL ENERGY = -18.18656709 A.U.
(B) BAND ENERGY = -1.23216419 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -18.82576523 A.U.
(S) ESELF = 23.93653682 A.U.
(R) ESR = 0.00130166 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -6.18556593 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -8.05692827 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
TWNS 140000 ATWFR 100400
WORK 100400 C0 82888
GNL 80320 PME 62160
EIGKR 47360 TWNL 41440
RS3 40160 RS2 40160
----------------------------------------------------------------
[PEAK NUMBER 97] PEAK MEMORY 754344 = 6.0 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
S_INVFFT 18399 37.30 39.59
S_FWFFT 18207 35.94 36.85
RNLSM1 4947 23.74 26.93
FNONLOC 4947 20.71 21.36
FFTCOM 36615 18.15 121.00
FFT-G/S 109836 18.13 20.47
VPSI 4947 15.73 16.98
FRIESNER_C 8 5.95 7.25
GLOSUM 44076 2.92 83.85
SUMFNL 4947 1.92 25.75
OVLAP_H 993 0.89 0.96
HPSI 4883 0.75 0.63
RGS_C 993 0.70 0.83
JACOBI 14221 0.45 0.64
OVLAP2_C 953 0.40 0.48
W_WFNIO 1 0.38 1.61
----------------------------------------------------------------
TOTAL TIME 184.06 405.18
****************************************************************
CPU TIME : 0 HOURS 3 MINUTES 5.33 SECONDS
ELAPSED TIME : 0 HOURS 7 MINUTES 2.35 SECONDS
PROGRAM CPMD ENDED AT: Thu Aug 31 14:49:01 2006
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 3427. BYTES 3439. =
= BROADCAST 669. BYTES 2787. =
= GLOBAL SUMMATION 738. BYTES 50035. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 23053. BYTES 36615. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 294.723 MB/S 0.040 SEC =
= BROADCAST 37.269 MB/S 0.050 SEC =
= GLOBAL SUMMATION 34.027 MB/S 4.340 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 47.235 MB/S 17.870 SEC =
= SYNCHRONISATION 0.001 SEC =
================================================================
---------------------------------
Découvrez un nouveau moyen de poser toutes vos questions quelque soit le sujet ! Yahoo! Questions/Réponses pour partager vos connaissances, vos opinions et vos expériences. Cliquez ici.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20060920/8a63d5ed/attachment.html
More information about the CPMD-list
mailing list