[CPMD-list] B3LYP

[Axel Kohlmeyer]

On 9/12/06, Matteo Farnesi <matteo.farnesi at gmail.com> wrote:
> Dear Alex,
> I'm using the last version of CPMD 3.11.0.
>
> I tried with SYMMETRY 0 and it works, what is not clear to me from the
> manual is how to use the screened exchange, which keywords to specify in the
> input.

dear matteo,
the only documentation available is currently the source code. please have
a look at the comment section in dftin.F and then follow the flow of the code.

ciao,
   axel.

>
> thanks in advance
>
> Matteo
>
> 2006/9/11, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>:
> > 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
> > >
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://cpmd.org/mailman/listinfo/cpmd-list
> > >
> > >
> > >
> >
> >
> > --
> >
> =======================================================================
> > 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
> >
> =======================================================================
> > If you make something idiot-proof, the universe creates a better idiot.
> >
>
>


-- 
=======================================================================
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
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.