[CPMD-list] FREE ENERGY CALCULATION
fafa chiker
chikersba at yahoo.fr
Thu Sep 21 11:18:07 CEST 2006
I thank you very much
So I have followed your suggestions to introduce the FREE ENERGY FUNCTIONAL in my calculation, but in the output file I found some warning, this is because of my input file which is not right, please, if I can’t disturb you, can you help me to improve my input file, and to well understand this running of job, I thank you in advance.
(my input and output file were shown below),
Sincerely yours
Fafa
Input file:
&CPMD
OPTIMIZE WAVEFUNCTION
FREE ENERGY FUNCTIONAL
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
8 8 8
CUTOFF
70
&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
Output file:
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
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: clic4a22.hrz.tu-chemnitz.de
THE CURRENT DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/bulk_prop/As_bulk
THE TEMPORARY DIRECTORY IS:
/afs/tu-chemnitz.de/project/CLCRade/jobs/cpmd/chiker/GaAs/bulk_prop/As_bulk
THE PROCESS ID IS: 6411
SINGLE POINT DENSITY OPTIMIZATION
FREE ENERGY FUNCTIONAL
WITH TROTTER FACTORISATION AND BOGOLIUBOV CORRECTION
A.ALAVI, J.KOHANOFF, M.PARRINELLO, D.FRENKEL PRL 73 2599 (1994)
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 300 STEPS
MAXIMUM NUMBER OF ITERATIONS FOR SC: 300 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-06
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 2084/ 14640 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 8 8 8
MAXIMAL NUMBER OF K POINTS 512
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): 60
NKP KX KY KZ WEIGHT
1 0.000000 0.000000 0.515614 0.003906
2 0.136376 0.078736 0.466508 0.011719
3 0.272751 0.157473 0.417402 0.011719
4 0.409127 0.236209 0.368296 0.011719
5 0.545503 0.314946 0.319190 0.011719
6 -0.409127 -0.236209 -0.515614 0.011719
7 -0.272751 -0.157473 -0.564720 0.011719
8 -0.136376 -0.078736 0.564720 0.011719
9 0.000000 0.157473 0.417402 0.011719
10 0.136376 0.236209 0.368296 0.023438
11 0.272751 0.314946 0.319190 0.023438
12 0.409127 0.393682 0.270084 0.023438
13 0.545503 0.472419 0.220977 0.023438
14 -0.409127 -0.078736 0.564720 0.023438
15 -0.272751 0.000000 0.515614 0.023438
16 0.000000 0.314946 0.319190 0.011719
17 0.136376 0.393682 0.270084 0.023438
18 0.272751 0.472419 0.220977 0.023438
19 0.409127 0.551155 0.171871 0.023438
20 -0.545503 0.000000 0.515614 0.023438
21 -0.409127 0.078736 0.466508 0.023438
22 0.000000 0.472419 0.220977 0.011719
23 0.136376 0.551155 0.171871 0.023438
24 0.272751 0.629892 0.122765 0.023438
25 0.409127 -0.551155 -0.319190 0.023438
26 -0.545503 0.157473 0.417402 0.023438
27 0.000000 0.629892 0.122765 0.011719
28 0.136376 -0.551155 -0.319190 0.023438
29 0.272751 -0.472419 -0.368296 0.023438
30 0.000000 -0.472419 -0.368296 0.011719
31 0.136376 -0.393682 -0.417402 0.023438
32 0.000000 -0.314946 -0.466508 0.011719
33 0.000000 0.000000 0.368296 0.003906
34 0.136376 0.078736 0.319190 0.011719
35 0.272751 0.157473 0.270084 0.011719
36 0.409127 0.236209 0.220977 0.011719
37 0.545503 0.314946 0.171871 0.011719
38 -0.409127 -0.236209 0.515614 0.011719
39 0.000000 0.157473 0.270084 0.011719
40 0.136376 0.236209 0.220977 0.023438
41 0.272751 0.314946 0.171871 0.023438
42 0.409127 0.393682 0.122765 0.023438
43 0.545503 0.472419 0.073659 0.023438
44 0.000000 0.314946 0.171871 0.011719
45 0.136376 0.393682 0.122765 0.023438
46 0.272751 0.472419 0.073659 0.023438
47 0.409127 0.551155 0.024553 0.023438
48 0.000000 0.472419 0.073659 0.011719
49 0.136376 0.551155 0.024553 0.023438
50 0.000000 0.629892 -0.024553 0.011719
51 0.000000 0.000000 0.220978 0.003906
52 0.136376 0.078736 0.171871 0.011719
53 0.272751 0.157473 0.122765 0.011719
54 0.409127 0.236209 0.073659 0.011719
55 0.000000 0.157473 0.122765 0.011719
56 0.136376 0.236209 0.073659 0.023438
57 0.272751 0.314946 0.024553 0.023438
58 0.000000 0.314946 0.024553 0.011719
59 0.000000 0.000000 0.073659 0.003906
60 0.136376 0.078736 0.024553 0.011719
****************************************************************
NUMBER OF STATES: 9
NUMBER OF ELECTRONS: 10.00000
CHARGE: 0.00000
ELECTRON TEMPERATURE(KELVIN): 1000.00000
OCCUPATION
2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0
LANCZOS DIAGONALIZATION (KRYLOV SUBSPACE)
MAX. KRYLOV BLOCK SIZE 9
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
0 129 695 3 21 65 1 1
1 129 707 3 22 66 0 1
2 129 710 3 22 68 1 1
3 127 710 3 22 68 0 1
4 126 711 3 22 68 1 1
5 124 709 3 22 68 0 1
6 125 711 3 22 68 1 1
7 125 710 3 22 68 0 1
8 126 710 3 22 68 1 1
9 126 709 3 22 68 1 1
10 126 710 3 22 68 0 1
11 126 710 3 22 68 1 1
12 126 713 3 20 68 0 1
13 126 712 3 20 68 1 1
14 125 711 3 20 68 0 1
15 125 711 3 20 68 1 1
G=0 COMPONENT ON PROCESSOR : 0
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 3336/ 14780 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 3356/ 14800 kBYTES ***
*** RKPNT| THE NEW SIZE OF THE PROGRAM IS 4076/ 15516 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: 48 48 48
WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
NUMBER OF PLANE WAVES PER WAVEFUNCTION 4039
NUMBER OF PLANE WAVES AT GAMMA POINT 2855
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11349
NUMBER OF PLANE WAVES FOR BROYDEN MIXING: 695
TROTTER FACTOR : 1.00000E-03
KPOINTS (IN CARTESIAN COORDINATES AS INPUT): 60
NKP KX KY KZ WEIGHT NGW
1 0.00000 0.00000 0.51561 0.00391 2847
2 0.13638 0.07874 0.46651 0.01172 2856
3 0.27275 0.15747 0.41740 0.01172 2853
4 0.40913 0.23621 0.36830 0.01172 2838
5 0.54550 0.31495 0.31919 0.01172 2834
6 -0.40913 -0.23621 -0.51561 0.01172 2828
7 -0.27275 -0.15747 -0.56472 0.01172 2854
8 -0.13638 -0.07874 0.56472 0.01172 2876
9 0.00000 0.15747 0.41740 0.01172 2853
10 0.13638 0.23621 0.36830 0.02344 2848
11 0.27275 0.31495 0.31919 0.02344 2846
12 0.40913 0.39368 0.27008 0.02344 2835
13 0.54550 0.47242 0.22098 0.02344 2828
14 -0.40913 -0.07874 0.56472 0.02344 2827
15 -0.27275 0.00000 0.51561 0.02344 2856
16 0.00000 0.31495 0.31919 0.01172 2849
17 0.13638 0.39368 0.27008 0.02344 2842
18 0.27275 0.47242 0.22098 0.02344 2841
19 0.40913 0.55116 0.17187 0.02344 2844
20 -0.54550 0.00000 0.51561 0.02344 2829
21 -0.40913 0.07874 0.46651 0.02344 2841
22 0.00000 0.47242 0.22098 0.01172 2839
23 0.13638 0.55116 0.17187 0.02344 2844
24 0.27275 0.62989 0.12277 0.02344 2853
25 0.40913 -0.55116 -0.31919 0.02344 2839
26 -0.54550 0.15747 0.41740 0.02344 2835
27 0.00000 0.62989 0.12277 0.01172 2836
28 0.13638 -0.55116 -0.31919 0.02344 2841
29 0.27275 -0.47242 -0.36830 0.02344 2830
30 0.00000 -0.47242 -0.36830 0.01172 2840
31 0.13638 -0.39368 -0.41740 0.02344 2832
32 0.00000 -0.31495 -0.46651 0.01172 2841
33 0.00000 0.00000 0.36830 0.00391 2835
34 0.13638 0.07874 0.31919 0.01172 2840
35 0.27275 0.15747 0.27008 0.01172 2849
36 0.40913 0.23621 0.22098 0.01172 2838
37 0.54550 0.31495 0.17187 0.01172 2823
38 -0.40913 -0.23621 0.51561 0.01172 2831
39 0.00000 0.15747 0.27008 0.01172 2848
40 0.13638 0.23621 0.22098 0.02344 2861
41 0.27275 0.31495 0.17187 0.02344 2844
42 0.40913 0.39368 0.12277 0.02344 2842
43 0.54550 0.47242 0.07366 0.02344 2835
44 0.00000 0.31495 0.17187 0.01172 2853
45 0.13638 0.39368 0.12277 0.02344 2842
46 0.27275 0.47242 0.07366 0.02344 2856
47 0.40913 0.55116 0.02455 0.02344 2844
48 0.00000 0.47242 0.07366 0.01172 2854
49 0.13638 0.55116 0.02455 0.02344 2847
50 0.00000 0.62989 -0.02455 0.01172 2848
51 0.00000 0.00000 0.22098 0.00391 2858
52 0.13638 0.07874 0.17187 0.01172 2854
53 0.27275 0.15747 0.12277 0.01172 2847
54 0.40913 0.23621 0.07366 0.01172 2853
55 0.00000 0.15747 0.12277 0.01172 2853
56 0.13638 0.23621 0.07366 0.02344 2845
57 0.27275 0.31495 0.02455 0.02344 2856
58 0.00000 0.31495 0.02455 0.01172 2850
59 0.00000 0.00000 0.07366 0.00391 2861
60 0.13638 0.07874 0.02455 0.01172 2855
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 7508/ 19660 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 7052/ 17880 kBYTES ***
GENERATE ATOMIC BASIS SET
As SLATER ORBITALS
4S ALPHA= 1.7027 OCCUPATION= 2.00
4P ALPHA= 1.7027 OCCUPATION= 3.00
INITIALIZATION TIME: 0.71 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 7380/ 21540 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 7580/ 22552 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 8068/ 22608 kBYTES ***
ATRHO| WARNING! THE NUMBER OF GENERATED ATOMIC STATE (8)
ATRHO| WARNING! IS LESS THAN THE NUMBER OF STATE (9)
ATRHO| WARNING! 1 STATES ARE EQUAL TO ZERO
ATRHO| USE SECTION BASIS TO SPECIFY ATOMIC BASIS
ATRHO| CHARGE(R-SPACE): 10.000000 (G-SPACE): 10.000000
ATOMWF| WARNING! RANDOMIZATION OF 1 STATES
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 As 0.000000 0.000001 4.491551
2 As 0.000000 -0.000001 -4.491551
****************************************************************
*** CALC_ALM| THE NEW SIZE OF THE PROGRAM IS 11660/ 23580 kBYTES ***
DEGREES OF FREEDOM FOR SYSTEM: 3
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 5.15 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 12464/ 23580 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
<< 1:60<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.06
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.359E-06 6.809E-08 6.00 0.31
<< 2:60<<<<<<<<<<<< LANCZOS DIAGONALIZATION <<<<<<<<<<<<<<<<<<<<
>> TIME FOR INITIAL SUBSPACE DIAGONALIZATION: 0.06
>> CYCLE NCONV B2MAX B2MIN #HPSI TIME
1 0 2.246E-06 8.316E-08 6.00 0.31
.
.
.
.
.
.
****************************************************************
* *
* 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 0.515614 0.003906
1 -7.9629418 2.000 2 -4.1678177 2.000
3 4.1165332 2.000 4 4.1165344 2.000
5 5.1866467 1.998 6 6.6084802 0.000
7 6.6084829 0.000 8 7.6204977 0.000
9 13.7242661 0.000
K POINT: 2 0.136376 0.078736 0.466508 0.011719
1 -7.9208318 2.000 2 -3.8219918 2.000
3 2.4387579 2.000 4 3.3324211 2.000
5 5.0181391 2.000 6 7.2737430 0.000
7 7.8369551 0.000 8 8.8346200 0.000
9 12.5340345 0.000
K POINT: 3 0.272751 0.157473 0.417402 0.011719
1 -7.5771754 2.000 2 -3.3655538 2.000
3 0.6859314 2.000 4 2.4558683 2.000
5 3.4435178 2.000 6 8.3810439 0.000
7 9.5931891 0.000 8 10.2419024 0.000
9 11.8946876 0.000
K POINT: 4 0.409127 0.236209 0.368296 0.011719
1 -6.9970308 2.000 2 -3.4022529 2.000
3 -0.0530429 2.000 4 1.9035804 2.000
5 2.1057262 2.000 6 7.6134967 0.000
7 10.9630094 0.000 8 11.9955048 0.000
9 12.3992354 0.000
K POINT: 5 0.545503 0.314946 0.319190 0.011719
1 -6.4811179 2.000 2 -3.9342405 2.000
3 -0.1922483 2.000 4 1.6888863 2.000
5 1.7558599 2.000 6 7.4239180 0.000
7 11.0875873 0.000 8 12.4287433 0.000
9 12.8332541 0.000
K POINT: 6 -0.409127 -0.236209 -0.515614 0.011719
1 -6.6389487 2.000 2 -3.9882075 2.000
3 -0.4649710 2.000 4 2.0282975 2.000
5 2.5695610 2.000 6 8.0623056 0.000
7 10.1393545 0.000 8 12.0549244 0.000
9 12.6127431 0.000
K POINT: 7 -0.272751 -0.157473 -0.564720 0.011719
1 -7.2184949 2.000 2 -4.0322972 2.000
3 0.3599147 2.000 4 2.6972827 2.000
5 3.8276034 2.000 6 8.4672368 0.000
7 8.6969942 0.000 8 10.9890604 0.000
9 12.3240813 0.000
K POINT: 8 -0.136376 -0.078736 0.564720 0.011719
1 -7.7118333 2.000 2 -4.2120170 2.000
3 2.2071559 2.000 4 3.6380853 2.000
5 5.2532673 1.997 6 7.0898883 0.000
7 7.1944801 0.000 8 9.1427786 0.000
9 13.5027701 0.000
K POINT: 9 0.000000 0.157473 0.417402 0.011719
1 -8.0841363 2.000 2 -3.5225102 2.000
3 2.1049286 2.000 4 3.9823219 2.000
5 5.8221577 0.879 6 6.6487353 0.000
7 6.9139464 0.000 8 9.3141350 0.000
9 13.0794311 0.000
K POINT: 10 0.136376 0.236209 0.368296 0.023438
1 -7.9049367 2.000 2 -3.1825033 2.000
3 1.2166673 2.000 4 2.6602867 2.000
5 4.9817578 2.000 6 7.2837221 0.000
7 8.7528190 0.000 8 9.7445357 0.000
9 12.1082607 0.000
K POINT: 11 0.272751 0.314946 0.319190 0.023438
1 -7.3979737 2.000 2 -3.2479406 2.000
3 0.6712135 2.000 4 1.6817947 2.000
5 3.2370483 2.000 6 8.4434218 0.000
7 9.7315575 0.000 8 10.4336421 0.000
9 11.3848165 0.000
K POINT: 12 0.409127 0.393682 0.270084 0.023438
1 -6.6741681 2.000 2 -3.9229966 2.000
3 0.1306602 2.000 4 1.7185840 2.000
5 2.2415645 2.000 6 8.2008579 0.000
7 9.9061523 0.000 8 11.5396558 0.000
9 11.8303016 0.000
K POINT: 13 0.545503 0.472419 0.220977 0.023438
1 -6.2437443 2.000 2 -4.4422596 2.000
3 -0.2041210 2.000 4 0.9701578 2.000
5 3.4640569 2.000 6 8.0393708 0.000
7 9.5291580 0.000 8 12.1933101 0.000
9 12.4967565 0.000
K POINT: 14 -0.409127 -0.078736 0.564720 0.023438
1 -6.7544381 2.000 2 -4.1679232 2.000
3 -0.1007906 2.000 4 1.2873325 2.000
5 4.7668627 2.000 6 7.2341380 0.000
7 9.9996472 0.000 8 11.5086595 0.000
9 12.8585370 0.000
K POINT: 15 -0.272751 0.000000 0.515614 0.023438
1 -7.4453184 2.000 2 -3.9686473 2.000
3 0.9683239 2.000 4 2.3077113 2.000
5 5.4128417 1.978 6 6.6435602 0.000
7 9.5038643 0.000 8 10.0007783 0.000
9 14.0024982 0.000
K POINT: 16 0.000000 0.314946 0.319190 0.011719
1 -7.8845770 2.000 2 -3.2587062 2.000
3 1.0919945 2.000 4 3.5790598 2.000
5 5.4939878 1.945 6 6.6097189 0.000
7 7.2694097 0.000 8 10.0983508 0.000
9 12.3992331 0.000
K POINT: 17 0.136376 0.393682 0.270084 0.023438
1 -7.5062216 2.000 2 -3.6646677 2.000
3 1.5884149 2.000 4 2.2791129 2.000
5 4.5929359 2.000 6 7.2179080 0.000
7 8.4816263 0.000 8 8.9273963 0.000
9 11.7348546 0.000
K POINT: 18 0.272751 0.472419 0.220977 0.023438
1 -6.8029551 2.000 2 -4.2784414 2.000
3 0.7536387 2.000 4 2.6906261 2.000
5 2.7999420 2.000 6 7.6775630 0.000
7 9.3894118 0.000 8 9.7199374 0.000
9 11.4183698 0.000
K POINT: 19 0.409127 0.551155 0.171871 0.023438
1 -5.9460029 2.000 2 -4.9491930 2.000
3 0.0136473 2.000 4 1.1767982 2.000
5 4.0352553 2.000 6 6.9399308 0.000
7 10.5781870 0.000 8 10.8938700 0.000
9 12.4055769 0.000
K POINT: 20 -0.545503 0.000000 0.515614 0.023438
1 -6.1543671 2.000 2 -4.5846862 2.000
3 0.0251946 2.000 4 0.3843618 2.000
5 4.4753159 2.000 6 7.2677670 0.000
7 10.8074440 0.000 8 11.3491778 0.000
9 12.3502944 0.000
K POINT: 21 -0.409127 0.078736 0.466508 0.023438
1 -6.9510749 2.000 2 -3.7998888 2.000
3 0.0174145 2.000 4 1.2453827 2.000
5 3.9398557 2.000 6 8.1278992 0.000
7 9.6741911 0.000 8 11.4419120 0.000
9 12.4350702 0.000
K POINT: 22 0.000000 0.472419 0.220977 0.011719
1 -7.2786724 2.000 2 -4.3081062 2.000
3 2.3833770 2.000 4 3.2550905 2.000
5 5.6043387 1.815 6 5.6487104 1.709
7 7.1577016 0.000 8 7.3052460 0.000
9 14.0105984 0.000
K POINT: 23 0.136376 0.551155 0.171871 0.023438
1 -6.7280632 2.000 2 -4.8849749 2.000
3 1.9739954 2.000 4 3.2355246 2.000
5 4.2597644 2.000 6 6.2905468 0.007
7 6.9567404 0.000 8 8.4103837 0.000
9 13.8162205 0.000
K POINT: 24 0.272751 0.629892 0.122765 0.023438
1 -5.9604525 2.000 2 -5.2926175 2.000
3 0.4781652 2.000 4 2.7156288 2.000
5 3.2968206 2.000 6 6.8440592 0.000
7 8.8251056 0.000 8 10.3376406 0.000
9 13.4264797 0.000
K POINT: 25 0.409127 -0.551155 -0.319190 0.023438
1 -5.8829327 2.000 2 -4.8859184 2.000
3 -0.3168600 2.000 4 1.6365036 2.000
5 2.8366253 2.000 6 8.4112441 0.000
7 9.9572635 0.000 8 11.2026138 0.000
9 12.1559879 0.000
K POINT: 26 -0.545503 0.157473 0.417402 0.023438
1 -6.4221923 2.000 2 -4.0447985 2.000
3 -0.3407455 2.000 4 1.3163011 2.000
5 2.4215483 2.000 6 8.2104965 0.000
7 10.3611383 0.000 8 11.8746013 0.000
9 12.7387536 0.000
K POINT: 27 0.000000 0.629892 0.122765 0.011719
1 -6.5117848 2.000 2 -5.2824297 2.000
3 2.8166242 2.000 4 3.0204528 2.000
5 4.7995474 2.000 6 6.1704494 0.027
7 6.5256323 0.000 8 7.2394421 0.000
9 13.7635409 0.000
K POINT: 28 0.136376 -0.551155 -0.319190 0.023438
1 -6.4450227 2.000 2 -5.0574627 2.000
3 1.7061031 2.000 4 1.9488127 2.000
5 4.5467531 2.000 6 6.6943639 0.000
7 7.9078112 0.000 8 8.8935891 0.000
9 13.7013900 0.000
K POINT: 29 0.272751 -0.472419 -0.368296 0.023438
1 -6.4574984 2.000 2 -4.4495669 2.000
3 0.2695735 2.000 4 1.3724231 2.000
5 3.4105640 2.000 6 8.4387290 0.000
7 9.6150531 0.000 8 10.7915372 0.000
9 11.4088288 0.000
K POINT: 30 0.000000 -0.472419 -0.368296 0.011719
1 -6.8717844 2.000 2 -4.5506777 2.000
3 0.8910276 2.000 4 2.9415175 2.000
5 4.3959783 2.000 6 7.1322134 0.000
7 7.6687347 0.000 8 9.4255180 0.000
9 13.5826607 0.000
K POINT: 31 0.136376 -0.393682 -0.417402 0.023438
1 -7.0474770 2.000 2 -4.0317502 2.000
3 0.4308017 2.000 4 1.7210037 2.000
5 5.1088939 1.999 6 6.7261121 0.000
7 9.4977769 0.000 8 10.7082737 0.000
9 12.2986577 0.000
K POINT: 32 0.000000 -0.314946 -0.466508 0.011719
1 -7.3919695 2.000 2 -3.9007414 2.000
3 0.4350218 2.000 4 3.1430752 2.000
5 4.5343399 2.000 6 7.8216624 0.000
7 7.8257261 0.000 8 10.9744983 0.000
9 13.4806535 0.000
K POINT: 33 0.000000 0.000000 0.368296 0.003906
1 -8.4491332 2.000 2 -3.1341990 2.000
3 4.0073335 2.000 4 4.0073350 2.000
5 4.9687650 2.000 6 7.1537134 0.000
7 7.1537157 0.000 8 7.7366152 0.000
9 12.6753578 0.000
K POINT: 34 0.136376 0.078736 0.319190 0.011719
1 -8.4437435 2.000 2 -2.6550746 2.000
3 2.6062148 2.000 4 3.2117458 2.000
5 5.2105167 1.998 6 7.0930506 0.000
7 8.4505700 0.000 8 8.6261138 0.000
9 11.9284567 0.000
K POINT: 35 0.272751 0.157473 0.270084 0.011719
1 -8.0653141 2.000 2 -2.4518075 2.000
3 1.2626710 2.000 4 2.4777623 2.000
5 3.5313823 2.000 6 8.0650318 0.000
7 9.0075137 0.000 8 10.1451861 0.000
9 11.7941373 0.000
K POINT: 36 0.409127 0.236209 0.220977 0.011719
1 -7.3579169 2.000 2 -3.1946592 2.000
3 0.9684939 2.000 4 2.0640396 2.000
5 2.2190340 2.000 6 7.6101408 0.000
7 10.1735811 0.000 8 10.4865076 0.000
9 11.8111341 0.000
K POINT: 37 0.545503 0.314946 0.171871 0.011719
1 -6.5325178 2.000 2 -4.3269732 2.000
3 0.3412704 2.000 4 2.0396318 2.000
5 2.4187868 2.000 6 7.8160988 0.000
7 9.7827732 0.000 8 10.9681869 0.000
9 11.5265379 0.000
K POINT: 38 -0.409127 -0.236209 0.515614 0.011719
1 -6.5582636 2.000 2 -4.4814565 2.000
3 -0.1384494 2.000 4 2.4146797 2.000
5 3.3691241 2.000 6 8.1818068 0.000
7 8.8450620 0.000 8 11.5686510 0.000
9 12.0569110 0.000
K POINT: 39 0.000000 0.157473 0.270084 0.011719
1 -8.6051000 2.000 2 -2.2809090 2.000
3 2.2871437 2.000 4 4.0844810 2.000
5 5.6669784 1.652 6 6.7739280 0.000
7 7.2321274 0.000 8 9.2127577 0.000
9 12.6440782 0.000
K POINT: 40 0.136376 0.236209 0.220977 0.023438
1 -8.3752785 2.000 2 -2.2567822 2.000
3 1.8988600 2.000 4 2.9377622 2.000
5 4.8632408 2.000 6 7.2683856 0.000
7 8.3344202 0.000 8 9.3841633 0.000
9 11.2405252 0.000
K POINT: 41 0.272751 0.314946 0.171871 0.023438
1 -7.7688652 2.000 2 -2.9410616 2.000
3 1.4718605 2.000 4 2.5568574 2.000
5 3.1867356 2.000 6 8.1634287 0.000
7 8.6501522 0.000 8 9.3213911 0.000
9 11.1640865 0.000
K POINT: 42 0.409127 0.393682 0.122765 0.023438
1 -6.8631745 2.000 2 -4.1247462 2.000
3 0.9472248 2.000 4 1.7220563 2.000
5 3.4787661 2.000 6 7.5464551 0.000
7 9.2193709 0.000 8 9.4647852 0.000
9 11.9925337 0.000
K POINT: 43 0.545503 0.472419 0.073659 0.023438
1 -6.2375763 2.000 2 -4.8866605 2.000
3 0.6071158 2.000 4 1.1783157 2.000
5 4.4647754 2.000 6 6.9100223 0.000
7 9.6448562 0.000 8 10.2145924 0.000
9 12.4815693 0.000
K POINT: 44 0.000000 0.314946 0.171871 0.011719
1 -8.2985254 2.000 2 -2.6058765 2.000
3 2.3582600 2.000 4 3.5999412 2.000
5 5.1180442 1.999 6 6.6087353 0.000
7 7.4983216 0.000 8 8.4493424 0.000
9 12.1770228 0.000
K POINT: 45 0.136376 0.393682 0.122765 0.023438
1 -7.8339876 2.000 2 -3.2823319 2.000
3 2.2337525 2.000 4 3.1644107 2.000
5 4.5232417 2.000 6 6.6789221 0.000
7 7.2156397 0.000 8 8.7719756 0.000
9 11.8079673 0.000
K POINT: 46 0.272751 0.472419 0.073659 0.023438
1 -7.0111442 2.000 2 -4.1519650 2.000
3 0.8268966 2.000 4 3.1513377 2.000
5 3.8201448 2.000 6 6.5886983 0.000
7 7.7720034 0.000 8 10.3337451 0.000
9 11.8959474 0.000
K POINT: 47 0.409127 0.551155 0.024553 0.023438
1 -5.9839908 2.000 2 -5.1113187 2.000
3 0.1719723 2.000 4 2.0034134 2.000
5 3.7122170 2.000 6 7.3390799 0.000
7 8.7230690 0.000 8 11.0182218 0.000
9 13.0739358 0.000
K POINT: 48 0.000000 0.472419 0.073659 0.011719
1 -7.5339544 2.000 2 -3.8988800 2.000
3 2.9942576 2.000 4 3.3922369 2.000
5 4.1497354 2.000 6 6.2649839 0.009
7 6.9894898 0.000 8 7.7450624 0.000
9 12.1474455 0.000
K POINT: 49 0.136376 0.551155 0.024553 0.023438
1 -6.8900697 2.000 2 -4.5155199 2.000
3 1.5526891 2.000 4 2.7326545 2.000
5 4.4146059 2.000 6 6.5205188 0.000
7 7.1940519 0.000 8 9.1995514 0.000
9 12.3828157 0.000
K POINT: 50 0.000000 0.629892 -0.024553 0.011719
1 -6.5519481 2.000 2 -4.8779952 2.000
3 1.4596697 2.000 4 2.5385577 2.000
5 3.5116302 2.000 6 7.4790424 0.000
7 8.2807608 0.000 8 8.5678130 0.000
9 11.7895659 0.000
K POINT: 51 0.000000 0.000000 0.220978 0.003906
1 -8.9403077 2.000 2 -1.6431653 2.000
3 3.9076110 2.000 4 3.9076128 2.000
5 4.3937068 2.000 6 7.7323053 0.000
7 7.9923103 0.000 8 7.9923123 0.000
9 12.3180788 0.000
K POINT: 52 0.136376 0.078736 0.171871 0.011719
1 -8.8706698 2.000 2 -1.3432811 2.000
3 2.7253936 2.000 4 3.3004471 2.000
5 5.1481638 1.999 6 6.9977158 0.000
7 8.2019654 0.000 8 9.2129341 0.000
9 11.8681548 0.000
K POINT: 53 0.272751 0.157473 0.122765 0.011719
1 -8.3986658 2.000 2 -1.9723966 2.000
3 2.1945779 2.000 4 2.7515032 2.000
5 4.0696848 2.000 6 7.3261448 0.000
7 8.1098161 0.000 8 9.7058460 0.000
9 11.4053273 0.000
K POINT: 54 0.409127 0.236209 0.073659 0.011719
1 -7.5594310 2.000 2 -3.4498546 2.000
3 2.3500698 2.000 4 2.4737720 2.000
5 2.9717250 2.000 6 7.5677892 0.000
7 8.0731192 0.000 8 9.0758322 0.000
9 11.1562363 0.000
K POINT: 55 0.000000 0.157473 0.122765 0.011719
1 -8.9603060 2.000 2 -1.0992238 2.000
3 2.8895008 2.000 4 3.8746510 2.000
5 4.4619767 2.000 6 7.5601477 0.000
7 8.0989261 0.000 8 8.8266245 0.000
9 11.9387734 0.000
K POINT: 56 0.136376 0.236209 0.073659 0.023438
1 -8.6415736 2.000 2 -1.6894881 2.000
3 2.7197538 2.000 4 3.2622928 2.000
5 4.5222812 2.000 6 7.0017701 0.000
7 8.1652042 0.000 8 8.8717888 0.000
9 11.0671003 0.000
K POINT: 57 0.272751 0.314946 0.024553 0.023438
1 -7.9275252 2.000 2 -2.9895302 2.000
3 1.8741130 2.000 4 3.7082932 2.000
5 3.9413953 2.000 6 6.7027255 0.000
7 7.2731766 0.000 8 9.2454016 0.000
9 11.4493299 0.000
K POINT: 58 0.000000 0.314946 0.024553 0.011719
1 -8.4823765 2.000 2 -2.1178010 2.000
3 3.1977314 2.000 4 3.5685793 2.000
5 3.8224120 2.000 6 6.9311127 0.000
7 7.7448785 0.000 8 8.5148564 0.000
9 11.5627990 0.000
K POINT: 59 0.000000 0.000000 0.073659 0.003906
1 -9.2189500 2.000 2 -0.2843073 2.000
3 3.5291734 2.000 4 3.8620318 2.000
5 3.8620337 2.000 6 7.6445173 0.000
7 8.7045090 0.000 8 8.7045108 0.000
9 12.7994184 0.000
K POINT: 60 0.136376 0.078736 0.024553 0.011719
1 -9.0554992 2.000 2 -0.6431788 2.000
3 3.2331073 2.000 4 3.5552707 2.000
5 4.0451121 2.000 6 7.8660088 0.000
7 8.0736871 0.000 8 9.0107065 0.000
9 11.6909336 0.000
CHEMICAL POTENTIAL = 5.8012271433 EV
****************************************************************
ELECTRONIC GRADIENT:
MAX. COMPONENT = 9.54192E-07 NORM = 1.95511E-08
TOTAL INTEGRATED ELECTRONIC DENSITY
IN G-SPACE = 10.000000
IN R-SPACE = 10.000000
(F+E2+X-V+O) TOTAL ENERGY = -12.75707152 A.U.
(F) ELECTRONIC FREE ENERGY = -0.24994385 A.U.
(E2=I-H-S+R) ELECTROSTATIC ENERGY = -13.46598720 A.U.
(S) ESELF = 16.62259502 A.U.
(R) ESR = 0.00000000 A.U.
(X) EXCHANGE-CORRELATION ENERGY = -3.14658030 A.U.
(V) EXCHANGE-CORRELATION POTEN. = -4.10543568 A.U.
(O) BOGOLIUBOV CORRECTION ENERGY = 0.00000415 A.U.
****************************************************************
================================================================
BIG MEMORY ALLOCATIONS
C0 278648 TWNL 216720
TWNS 140000 WORK 100400
ATWFR 100400 ALM 94080
GNL 80320 EIGKR 61920
HGKM 41700 HGKP 41700
----------------------------------------------------------------
[PEAK NUMBER 102] PEAK MEMORY 1290305 = 10.3 MBytes
================================================================
****************************************************************
* *
* TIMING *
* *
****************************************************************
SUBROUTINE CALLS CPU TIME ELAPSED TIME
S_INVFFT 226710 407.66 414.74
S_FWFFT 207350 372.53 378.14
FFT-G/S 1302586 220.24 222.50
FFTCOM 434263 192.85 1051.90
EHPSI_C 17640 75.33 76.74
VBETA 2940 67.12 66.94
EVPSI 124010 47.00 46.23
OVLAP2_C 19338 21.43 28.71
FRIESNER_C 2940 17.40 18.53
GLOSUM 204838 15.49 765.58
RHOOFR_C 50 12.88 13.11
CALC_BILN 17640 5.94 6.55
----------------------------------------------------------------
TOTAL TIME 1455.86 3089.66
****************************************************************
CPU TIME : 0 HOURS 24 MINUTES 29.43 SECONDS
ELAPSED TIME : 0 HOURS 52 MINUTES 24.24 SECONDS
PROGRAM CPMD ENDED AT: Thu Sep 21 10:37:03 2006
================================================================
= COMMUNICATION TASK AVERAGE MESSAGE LENGTH NUMBER OF CALLS =
= SEND/RECEIVE 2315. BYTES 16290. =
= BROADCAST 731. BYTES 2440. =
= GLOBAL SUMMATION 315. BYTES 211183. =
= GLOBAL MULTIPLICATION 0. BYTES 1. =
= ALL TO ALL COMM 16913. BYTES 434263. =
= PERFORMANCE TOTAL TIME =
= SEND/RECEIVE 251.583 MB/S 0.150 SEC =
= BROADCAST 29.709 MB/S 0.060 SEC =
= GLOBAL SUMMATION 17.572 MB/S 15.160 SEC =
= GLOBAL MULTIPLICATION 0.000 MB/S 0.001 SEC =
= ALL TO ALL COMM 38.662 MB/S 189.967 SEC =
= SYNCHRONISATION 0.010 SEC =
================================================================
---------------------------------
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