[CPMD-list] (no subject)

[Sergey]

Dear All, 

I have one question. I have tried to run one example, but I have received the message: 


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VERSION 3.5.3 

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 


*** Nov 10 2002 -- 10:58:28 *** 

THE INPUT FILE IS: dimer_h20.in 
THIS JOB RUNS ON: arthur.ccs.uky.edu 
THE CURRENT DIRECTORY IS: 
/u/disk1/users/sergey/work 
THE TEMPORARY DIRECTORY IS: 
/u/disk1/users/sergey/work 
THE PROCESS ID IS: 19172 
THE JOB WAS SUBMITTED BY: sergey 


OPTIMIZATION OF IONIC POSITIONS 

PATH TO THE RESTART FILES: ./ 
GRAM-SCHMIDT ORTHOGONALIZATION 
MAXIMUM NUMBER OF STEPS: 10000 STEPS 
PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS 
STORE INTERMEDIATE RESULTS EVERY 10 STEPS 
STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS 
NUMBER OF DISTINCT RESTART FILES: 1 
TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR 
FICTITIOUS ELECTRON MASS: 400.0000 
TIME STEP: 5.0000 
CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-06 
WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS 
THRESHOLD FOR THE WF-HESSIAN IS 0.5000 
MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 
FULL ELECTRONIC GRADIENT IS USED 
CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 5.000000E-06 
GEOMETRY OPTIMIZATION BY QUASI-NEWTON UPDATE 
EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) 
SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS 
NUMBER OF SPLINE POINTS: 501 

EXCHANGE CORRELATION FUNCTIONALS 
LDA EXCHANGE: NONE 
LDA XC THROUGH PADE APPROXIMATION 
S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) 
GRADIENT CORRECTED FUNCTIONAL 
DENSITY THRESHOLD: 1.00000E-07 
EXCHANGE ENERGY 
[A.D. BECKE, PHYS. REV. A 38, 3098 (1988)] 
PARAMETER BETA: 0.004200 
CORRELATION ENERGY 
[J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)] 

*** DETSP| THE NEW SIZE OF THE PROGRAM IS 1484 kBYTES *** 

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
WARNING! XC FUNCTIONALS INCONSISTENT FOR O_SG_LDA 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 

!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 
WARNING! XC FUNCTIONALS INCONSISTENT FOR H_SG_LDA 
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 

>>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< 


AUTOMATIC DETERMINATION OF THE POINT GROUP: 

THE CRYSTAL SYSTEM IS CUBIC WITH 1 OPERATIONS: 
1 
THE SPACE GROUP OF THE CRYSTAL IS SYMMORPHIC 
THE POINT GROUP OF THE CRYSTAL IS 1(c1) [INDEX= 1] 
NUMBER OF PRIMITIVE CELL: 1 

SYMMETRY UNIQUE (INEQUIVALENT) ATOMS: 6 
REQUIRED PRECISION FOR SYMMETRY: 1.00E-06 

NUMBER OF IRREDUCIBLE REPRESENTATIONS: 1 
DIMENSION OF IR: 1 

***************************** ATOMS **************************** 
NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 
1 O 12.255182 9.448634 9.225004 3 
2 O 6.778522 9.448618 9.659000 3 
3 H 10.444350 9.448292 9.522282 3 
4 H 13.016241 9.448711 10.876154 3 
5 H 6.084422 10.899306 8.803308 3 
6 H 6.083738 7.998335 8.803183 3 
**************************************************************** 

NUMBER OF STATES: 8 
NUMBER OF ELECTRONS: 16.00000 
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 

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 
> OXYGEN LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) > 
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 
> HYDROGEN LDA-PSEUDOPOTENTIAL (GOEDECKER TYPE) > 
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 

**************************************************************** 
* ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * 
* O 15.9994 1.2000 NO GOEDECKER S NONLOCAL * 
* P LOCAL * 
* H 1.0080 1.2000 NO S LOCAL * 
**************************************************************** 

*** RGGEN| THE NEW SIZE OF THE PROGRAM IS 3308 kBYTES *** 

************************** SUPERCELL *************************** 
THIS IS AN ISOLATED SYSTEM CALCULATION 
POISSON EQUATION SOLVER : HOCKNEY 
COULOMB SMOOTHING RADIUS : 1.350 
SYMMETRY: SIMPLE CUBIC 
POINT GROUP : [CUBIC] 1 (c1) 
LATTICE CONSTANT(a.u.): 18.89726 
CELL DIMENSION: 18.8973 1.0000 1.0000 0.0000 0.0000 0.0000 
VOLUME(OMEGA IN BOHR^3): 6748.33304 
LATTICE VECTOR A1(BOHR): 18.8973 0.0000 0.0000 
LATTICE VECTOR A2(BOHR): 0.0000 18.8973 0.0000 
LATTICE VECTOR A3(BOHR): 0.0000 0.0000 18.8973 
RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0529 0.0000 0.0000 
RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0529 0.0000 
RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0529 
REAL SPACE MESH: 48 48 48 
WAVEFUNCTION CUTOFF(RYDBERG): 13.00000 
DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 52.00000 
NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2689 
NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 21466 
**************************************************************** 



** Address Error ** 


End of diagnostics 


What Does it mean? 


Best. 

Sergey 

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