[CPMD-list] B3LYP

[Axel Kohlmeyer]

matteo,

please state in any report of this kind, what of CPMD your are using.

On 9/11/06, Matteo Farnesi <matteo.farnesi at gmail.com> 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.F
> that it should work with this symmetry). The job stops with the error
> message (on IBM SP4, ):

[...]

>  PROGRAM STOPS IN SUBROUTINE HF_INIT| Not implemented [PROC=   0]
> Fatal error, aborting.

exact exchange, as it is needed for hybrid functionals, only works with
SYMMETRY 0 or SCREENED EXCHANGE. please have a look at
the subroutine HF_INIT() in initclust.F.

[...]

>  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

i hope you have a large machine and are very patient.
this jobs is going to take a while...

also, a cutoff of 70ry seems quite a bit on the low side
for a goedecker pseudo-potential for oxygen...

ciao,
   axel.


>
> best regards
>
> Matteo
>
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>
>
>


-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
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