[CPMD-list] Why did I get different results from each run by CPMD3.9.1 by the same input?
Archilles
archilles02 at gmail.com
Mon Oct 25 19:53:55 CEST 2004
Dear All,
I am pretty new for CPMD. I just download CPMD3.9.1, and installed it
on Intel Pentium 4 cluster, by PC-IFC-P4-MPI Makefile generated by
CPMD Configure file.
When I tried to do wavefuntion optimization, I always get the following results:
IN FOURIER SPACE: 170.000000000000
IN REAL SPACE: 169.999990229258
PROGRAM STOPS IN SUBROUTINE RHOOFR| TOTAL DENSITY SUMS ARE NOT EQUAL [PROC= 0]
By what makes me confused is that each time the "SUM IN REAL SPACE" is
always different, but very clost to 170
I don't know what made this happen, because I successfully optimized
the wavefunction with the similar system.
Thank you very much.
Peng
Here is the input file:
&CPMD
OPTIMIZE WAVEFUNCTION
MAXSTEP
1000
STRUCTURE BONDS ANGLES
TIMESTEP
3
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CHARGE
0.0
CELL
30.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
25.0
&END
&DFT
NEWCODE
FUNCTIONAL LDA
GC-CUTOFF
0.1E-06
&END
&ATOMS
*C_SG_BLYP
LMAX=P
22
-2.9430 -1.7780 -1.8730
-1.8780 -1.5480 -0.7970
-2.7680 0.4540 0.3690
-2.5250 1.9370 0.7090
-2.4660 2.7280 -0.5970
-1.2640 2.1780 1.5690
-1.2540 3.5910 2.1770
-0.0110 3.7880 3.0460
1.2390 3.5680 2.1910
-2.5780 -1.0000 -3.1370
-2.4670 0.4860 -2.7940
-1.4020 0.7090 -1.7080
-1.2520 2.2100 -1.3680
0.0130 2.5450 -0.5550
1.2160 2.1620 1.5830
2.3990 -1.4810 -1.1960
2.8200 -2.2740 0.0550
2.3080 -3.7130 0.0010
1.3830 -3.8770 1.3580
1.4330 -2.5130 2.0390
-0.8160 -2.5290 2.8590
2.9950 -5.4570 1.3780
*O_SG_BLYP
LMAX=P
5
2.4860 -0.0810 -1.0160
2.2610 -1.6410 1.2390
0.9780 -3.7990 0.0930
0.1470 -1.8710 2.0300
2.8270 -4.1280 1.3250
*N_SG_BLYP
LMAX=P
2
-1.6990 -0.1050 -0.4970
-0.0210 1.9280 0.7960
*Li_SG_BLYP
LMAX=P
1
0.7050 -0.3170 0.1300
*H_SG_BLYP
LMAX=S
39
-2.1550 -2.0910 0.1070
-0.9370 -1.9590 -1.1620
-2.8140 -0.1140 1.2990
-3.7350 0.3690 -0.1280
-3.3890 2.2810 1.2780
-2.3610 3.7950 -0.4070
-3.3850 2.5850 -1.1630
-1.2930 1.4720 2.4010
-2.1410 3.7250 2.7970
-1.2540 4.3560 1.4020
-0.0030 4.8010 3.4490
-0.0210 3.0760 3.8720
1.2860 4.3190 1.4030
2.1250 3.6700 2.8180
-2.9870 -2.8420 -2.1090
-3.9240 -1.4640 -1.5140
-1.6250 -1.3600 -3.5290
-3.3500 -1.1470 -3.8930
-2.1860 1.0320 -3.6950
-3.4470 0.8340 -2.4710
-0.4520 0.3720 -2.1270
-1.1830 2.7610 -2.3070
0.0920 3.6280 -0.4690
0.8860 2.1860 -1.1030
2.0980 2.0260 0.9540
1.2620 1.4330 2.3940
2.2080 0.2540 -1.8330
1.3960 -1.7620 -1.5150
3.0770 -1.7590 -2.0050
3.9130 -2.2700 0.1490
2.9470 -4.5060 -0.4110
1.3240 -4.7910 1.9650
1.8400 -2.5880 3.0560
-1.0320 -3.5270 2.4770
-1.7380 -1.9470 2.8600
-0.4470 -2.6020 3.8830
2.0770 -6.0830 1.1170
3.3010 -5.8770 2.3950
3.7930 -5.8840 0.6820
&END
The output file:
PROGRAM CPMD STARTED AT: Mon Oct 25 12:28:12 2004
****** ****** **** **** ******
******* ******* ********** *******
*** ** *** ** **** ** ** ***
** ** *** ** ** ** ** **
** ******* ** ** ** **
*** ****** ** ** ** ***
******* ** ** ** *******
****** ** ** ** ******
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
*** Oct 15 2004 -- 10:41:41 ***
THE INPUT FILE IS: sp224hCH3O.inp
THIS JOB RUNS ON: piv101
THE CURRENT DIRECTORY IS:
/a/osu3334/work/nih/calc/cpmd/sp224hCH3O/run01midle
THE TEMPORARY DIRECTORY IS:
/tmp/pbstmp.133577
THE PROCESS ID IS: 10516
SINGLE POINT DENSITY OPTIMIZATION
PATH TO THE RESTART FILES: ./
GRAM-SCHMIDT ORTHOGONALIZATION
MAXIMUM NUMBER OF STEPS: 1000 STEPS
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS
STORE INTERMEDIATE RESULTS EVERY 10001 STEPS
NUMBER OF DISTINCT RESTART FILES: 1
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
FICTITIOUS ELECTRON MASS: 400.0000
TIME STEP FOR ELECTRONS: 3.0000
TIME STEP FOR IONS: 3.0000
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
THRESHOLD FOR THE WF-HESSIAN IS 0.5000
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10
STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10
FULL ELECTRONIC GRADIENT IS USED
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 70916/ 105200 kBYTES ***
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR C_SG_BLYP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR O_SG_BLYP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR N_SG_BLYP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
WARNING! XC FUNCTIONALS INCONSISTENT FOR H_SG_BLYP
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
***************************** ATOMS ****************************
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL
1 C -5.561464 -3.359933 -3.539457 3
2 C -3.548905 -2.925296 -1.506112 3
3 C -5.230762 0.857936 0.697309 3
4 C -4.771558 3.660399 1.339816 3
5 C -4.660064 5.155172 -1.128166 3
6 C -2.388614 4.115823 2.964980 3
7 C -2.369716 6.786006 4.113933 3
8 C -0.020787 7.158282 5.756105 3
9 C 2.341370 6.742542 4.140390 3
10 C -4.871714 -1.889726 -5.928070 3
11 C -4.661954 0.918407 -5.279894 3
12 C -2.649396 1.339816 -3.227652 3
13 C -2.365937 4.176294 -2.585145 3
14 C 0.024566 4.809353 -1.048798 3
15 C 2.297907 4.085588 2.991436 3
16 C 4.533453 -2.798684 -2.260112 3
17 C 5.329027 -4.297237 0.103935 3
18 C 4.361488 -7.016553 0.001890 3
19 C 2.613491 -7.326468 2.566248 3
20 C 2.707977 -4.748881 3.853151 3
21 C -1.542016 -4.779117 5.402727 3
22 C 5.659729 -10.312235 2.604042 3
23 O 4.697859 -0.153068 -1.919962 3
24 O 4.272670 -3.101040 2.341370 3
25 O 1.848152 -7.179069 0.175745 3
26 O 0.277790 -3.535677 3.836144 3
27 O 5.342255 -7.800789 2.503887 3
28 N -3.210644 -0.198421 -0.939194 3
29 N -0.039684 3.643392 1.504222 3
30 Li 1.332257 -0.599043 0.245664 3
31 H -4.072360 -3.951417 0.202201 3
32 H -1.770673 -3.701973 -2.195862 3
33 H -5.317689 -0.215429 2.454754 3
34 H -7.058127 0.697309 -0.241885 3
35 H -6.404281 4.310465 2.415070 3
36 H -4.461643 7.171510 -0.769118 3
37 H -6.396722 4.884942 -2.197751 3
38 H -2.443416 2.781677 4.537232 3
39 H -4.045903 7.039229 5.285564 3
40 H -2.369716 8.231646 2.649396 3
41 H -0.005669 9.072574 6.517665 3
42 H -0.039684 5.812797 7.317019 3
43 H 2.430188 8.161727 2.651286 3
44 H 4.015668 6.935294 5.325248 3
45 H -5.644612 -5.370601 -3.985432 3
46 H -7.415285 -2.766559 -2.861045 3
47 H -3.070805 -2.570027 -6.668843 3
48 H -6.330582 -2.167516 -7.356703 3
49 H -4.130941 1.950197 -6.982538 3
50 H -6.513885 1.576031 -4.669513 3
51 H -0.854156 0.702978 -4.019447 3
52 H -2.235546 5.217533 -4.359598 3
53 H 0.173855 6.855926 -0.886281 3
54 H 1.674297 4.130941 -2.084368 3
55 H 3.964645 3.828585 1.802799 3
56 H 2.384834 2.707977 4.524004 3
57 H 4.172515 0.479990 -3.463868 3
58 H 2.638057 -3.329697 -2.862935 3
59 H 5.814687 -3.324028 -3.788901 3
60 H 7.394498 -4.289678 0.281569 3
61 H 5.569022 -8.515105 -0.776677 3
62 H 2.501997 -9.053677 3.713312 3
63 H 3.477096 -4.890611 5.775003 3
64 H -1.950197 -6.665064 4.680851 3
65 H -3.284344 -3.679296 5.404616 3
66 H -0.844708 -4.917067 7.337806 3
67 H 3.924961 -11.495203 2.110824 3
68 H 6.237985 -11.105920 4.525894 3
69 H 7.167731 -11.119148 1.288793 3
****************************************************************
NUMBER OF STATES: 85
NUMBER OF ELECTRONS: 170.00000
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 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0
2.0 2.0 2.0 2.0 2.0 2.0 2.0
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> CARBON BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> OXYGEN BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> NITROGEN BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> LITHIUM BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
> HYDROGEN BLYP-PSEUDOPOTENTIAL (GOEDECKER TYPE) >
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
****************************************************************
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
* C 12.0112 1.2000 NO GOEDECKER S NONLOCAL *
* P LOCAL *
* O 15.9994 1.2000 NO GOEDECKER S NONLOCAL *
* P LOCAL *
* N 14.0067 1.2000 NO GOEDECKER S NONLOCAL *
* P LOCAL *
* Li 6.9390 1.2000 NO S LOCAL *
* H 1.0080 1.2000 NO S LOCAL *
****************************************************************
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
0 48085 384705 48 1598 6394 21 1
1 48082 384712 48 1596 6396 21 1
2 48065 384640 48 1595 6395 22 1
3 48062 384684 48 1596 6396 21 1
G=0 COMPONENT ON PROCESSOR : 2
PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
*** LOADPA| THE NEW SIZE OF THE PROGRAM IS 91848/ 119844 kBYTES ***
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
NUMBER OF CPUS PER TASK 1
OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 99372/ 127356 kBYTES ***
************************** SUPERCELL ***************************
SYMMETRY: SIMPLE CUBIC
LATTICE CONSTANT(a.u.): 56.69178
CELL DIMENSION: 56.6918 1.0000 1.0000 0.0000 0.0000 0.0000
VOLUME(OMEGA IN BOHR^3): 182204.99200
LATTICE VECTOR A1(BOHR): 56.6918 0.0000 0.0000
LATTICE VECTOR A2(BOHR): 0.0000 56.6918 0.0000
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 56.6918
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0176 0.0000 0.0000
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0176 0.0000
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0176
REAL SPACE MESH: 192 192 192
WAVEFUNCTION CUTOFF(RYDBERG): 25.00000
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 100.00000
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 192294
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 1538741
****************************************************************
*** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 135940/ 164016 kBYTES ***
*** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 193600/ 221056 kBYTES ***
GENERATE ATOMIC BASIS SET
C SLATER ORBITALS
2S ALPHA= 1.6083 OCCUPATION= 2.00
2P ALPHA= 1.5679 OCCUPATION= 2.00
O SLATER ORBITALS
2S ALPHA= 2.2458 OCCUPATION= 2.00
2P ALPHA= 2.2266 OCCUPATION= 4.00
N SLATER ORBITALS
2S ALPHA= 1.9237 OCCUPATION= 2.00
2P ALPHA= 1.9170 OCCUPATION= 3.00
Li SLATER ORBITALS
1S ALPHA= 2.6906 OCCUPATION= 2.00
2S ALPHA= 0.6396 OCCUPATION= 1.00
H SLATER ORBITALS
1S ALPHA= 1.0000 OCCUPATION= 1.00
INITIALIZATION TIME: 5.42 SECONDS
*** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 202460/ 817800 kBYTES ***
*** PHFAC| THE NEW SIZE OF THE PROGRAM IS 202624/ 978156 kBYTES ***
*** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 255716/1099380 kBYTES ***
ATRHO| CHARGE(R-SPACE): 170.000000 (G-SPACE): 170.000000
****************************************************************
* ATOMIC COORDINATES *
****************************************************************
1 C -5.561464 -3.359933 -3.539457
2 C -3.548905 -2.925296 -1.506112
3 C -5.230762 0.857936 0.697309
4 C -4.771558 3.660399 1.339816
5 C -4.660064 5.155172 -1.128166
6 C -2.388614 4.115823 2.964980
7 C -2.369716 6.786006 4.113933
8 C -0.020787 7.158282 5.756105
9 C 2.341370 6.742542 4.140390
10 C -4.871714 -1.889726 -5.928070
11 C -4.661954 0.918407 -5.279894
12 C -2.649396 1.339816 -3.227652
13 C -2.365937 4.176294 -2.585145
14 C 0.024566 4.809353 -1.048798
15 C 2.297907 4.085588 2.991436
16 C 4.533453 -2.798684 -2.260112
17 C 5.329027 -4.297237 0.103935
18 C 4.361488 -7.016553 0.001890
19 C 2.613491 -7.326468 2.566248
20 C 2.707977 -4.748881 3.853151
21 C -1.542016 -4.779117 5.402727
22 C 5.659729 -10.312235 2.604042
23 O 4.697859 -0.153068 -1.919962
24 O 4.272670 -3.101040 2.341370
25 O 1.848152 -7.179069 0.175745
26 O 0.277790 -3.535677 3.836144
27 O 5.342255 -7.800789 2.503887
28 N -3.210644 -0.198421 -0.939194
29 N -0.039684 3.643392 1.504222
30 Li 1.332257 -0.599043 0.245664
31 H -4.072360 -3.951417 0.202201
32 H -1.770673 -3.701973 -2.195862
33 H -5.317689 -0.215429 2.454754
34 H -7.058127 0.697309 -0.241885
35 H -6.404281 4.310465 2.415070
36 H -4.461643 7.171510 -0.769118
37 H -6.396722 4.884942 -2.197751
38 H -2.443416 2.781677 4.537232
39 H -4.045903 7.039229 5.285564
40 H -2.369716 8.231646 2.649396
41 H -0.005669 9.072574 6.517665
42 H -0.039684 5.812797 7.317019
43 H 2.430188 8.161727 2.651286
44 H 4.015668 6.935294 5.325248
45 H -5.644612 -5.370601 -3.985432
46 H -7.415285 -2.766559 -2.861045
47 H -3.070805 -2.570027 -6.668843
48 H -6.330582 -2.167516 -7.356703
49 H -4.130941 1.950197 -6.982538
50 H -6.513885 1.576031 -4.669513
51 H -0.854156 0.702978 -4.019447
52 H -2.235546 5.217533 -4.359598
53 H 0.173855 6.855926 -0.886281
54 H 1.674297 4.130941 -2.084368
55 H 3.964645 3.828585 1.802799
56 H 2.384834 2.707977 4.524004
57 H 4.172515 0.479990 -3.463868
58 H 2.638057 -3.329697 -2.862935
59 H 5.814687 -3.324028 -3.788901
60 H 7.394498 -4.289678 0.281569
61 H 5.569022 -8.515105 -0.776677
62 H 2.501997 -9.053677 3.713312
63 H 3.477096 -4.890611 5.775003
64 H -1.950197 -6.665064 4.680851
65 H -3.284344 -3.679296 5.404616
66 H -0.844708 -4.917067 7.337806
67 H 3.924961 -11.495203 2.110824
68 H 6.237985 -11.105920 4.525894
69 H 7.167731 -11.119148 1.288793
****************************************************************
DEGREES OF FREEDOM FOR SYSTEM: 204
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 107.82 SECONDS
*** RWFOPT| THE NEW SIZE OF THE PROGRAM IS 505320/1100964 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
IN FOURIER SPACE: 170.000000000000
IN REAL SPACE: 169.999990229258
PROGRAM STOPS IN SUBROUTINE RHOOFR| TOTAL DENSITY SUMS ARE NOT EQUAL
[PROC= 0]
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