[CPMD-list] Why did I get different results from each run by CPMD3.9.1 by the same input?
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Tue Oct 26 15:32:04 CEST 2004
Dear Archilles,
Irrespective of the error message, your cut-off energy is probably way
too low; for Goedecker-type pseudo potentials I would estimate 100 Ry and
beyond. The unit cell might be too large, you seem to have about 20
Angstrom space; of course if your molecule is highly polar this might be
necessary, however in such a case I'd consider using 'SYMMETRY\n ISOLATED'
and a suitable Poisson solver. In addition your pseudo potentials are for
BLYP, yet you ask for LDA in the input (please use 'FUNCTIONAL BLYP' in
the input if you really want to apply it).
My guess is that the much too low cut-off energy causes the densities to
differ; I'd go for either Troullier-Martins pseudo at around 70..80 Ry or
Vanderbilt pseudos, then you might come away with ca. 25 Ry.
Greetings from rainy Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich (UniZh)
Indirizzo: Winterthurerstrasse 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Mon, 25 Oct 2004, Archilles wrote:
> 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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