[CPMD-list] B3LYP

[Ari P Seitsonen]

Dear Matteo,

   With the Hartree-Fock exchange term (HARTREE-FOCK, hybrid XC 
functionals) you have to specify
&DFT
   SCREENED EXCHANGE [EXP|ERFC]
      value
&END
for periodic systems.

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   CNRS & IMPMC, Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Mon, 11 Sep 2006, Matteo Farnesi wrote:

> Dear all,
>
> I'm tryng to use the option FUNCTIONAL B3LYP in a single point calculation.
> My system is cubic with PBC (SYMMETRY 1, it seems to me from
> initclust.Fthat it should work with this symmetry). The job stops with
> the error
> message (on IBM SP4, ):
>
>
> ***     RGGEN| SIZE OF THE PROGRAM IS  149135 kBYTES ***
>
> ************************** SUPERCELL ***************************
> SYMMETRY:                                           SIMPLE CUBIC
> LATTICE CONSTANT(a.u.):                                 19.44528
> CELL DIMENSION:  19.4453  1.0000  1.0000  0.0000  0.0000  0.0000
> VOLUME(OMEGA IN BOHR^3):                              7352.62864
> LATTICE VECTOR A1(BOHR):           19.4453     0.0000     0.0000
> LATTICE VECTOR A2(BOHR):            0.0000    19.4453     0.0000
> LATTICE VECTOR A3(BOHR):            0.0000     0.0000    19.4453
> RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0514     0.0000     0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0514     0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0514
> REAL SPACE MESH:                   108          108          108
> WAVEFUNCTION CUTOFF(RYDBERG):                           70.00000
> DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         280.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:             36372
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                 290994
> ****************************************************************
>
> ***  RINFORCE| SIZE OF THE PROGRAM IS  153821 kBYTES ***
> ***    FFTPRP| SIZE OF THE PROGRAM IS  159522 kBYTES ***
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   0]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   5]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   3]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   7]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   2]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   4]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   1]
> Fatal error, aborting.
>
>
> PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   6]
> Fatal error, aborting.
> Job cre.2327 on uranos: received signal ABRT.
>
>
> My input file is
>
>
> &CPMD
> OPTIMIZE WAVEFUNCTION
> MAXSTEP
> 1000
> LBFGS
> CONVERGENCE ORBITALS
> 1.0E-7
> LSD
> &END
>
> &SYSTEM
> SYMMETRY
> 1
> CELL
> 10.290 1 1 0 0 0
> ANGSTROM
> CUTOFF
> 70.00
> CHARGE
> -1
> &END
>
>
> &ATOMS
> *Si_MT_BLYP.psp  KLEINMAN-BYLANDER
> LMAX=D
> 24
> 7.738016982    6.387709598    3.894469483
> .......
>
> *O_GO_BLYP.psp
> LMAX=P
> 48
> 6.572719425    6.710329849    4.935090535
> .....
> &END
>
> &DFT
> FUNCTIONAL B3LYP
> &END
>
>
> have you some suggestions? , thanks in advance
>
> best regards
>
> Matteo
>