[CPMD-list] Path-Integral with crystals

[Przemyslaw Dopieralski]

Hi,

I use CPMD version 3.9.2
So not here the problem is.
 I use the standard input with few changes to compute path-integral
with crystal.

Probably, like allways :) problem is in molekules inside the box.
Maybe I made a mistake in geometry - but the other way optimization run
correctly.

My input(geometry omitted)
&CPMD
  PATH INTEGRALS
  MOLECULAR DYNAMICS CP
  RESTART WAVEFUNCTION COORDINATES LATEST
  ODIIS
    5
  TRAJECTORY SAMPLE
    1
  TEMPERATURE
    120.d0
  NOSE ELECTRONS
    2.d-4  15000.d0
  NOSE IONS
   120   3000
  CONVERGENCE ORBITALS
    1.0E-06
  MAXSTEP
   70000
  TIMESTEP
    3.d0
  STORE
   2000
&END

&DFT
 FUNCTIONAL PBE
&END

&SYSTEM
   POISSON HOCKNEY PARAMETER
    0.06d0
   TESR
    2
   ANGSTROM
   SYMMETRY
    TRICLINIC
   CELL ABSOLUTE DEGREE
    5.927 6.288  11.222  104.0 91.47 100.26
   CUTOFF
    100.0
 &END

----->GEOMETRY

&PIMD
   TROTTER DIMENSION
     3
   NORMAL MODES
     1.d0
   FACMASS
     1.d0
   DEBROGLIE CENTROID
     500.d0
   PRINT LEVEL
     1
&END



  By the way I want to ask:
 I convert cif file to (first to ml2) xyz - and somtimes I have a problem
with axis orientation and then I change this orientation by my self.
In this particular sample I didn't have this problem but it happens.
Is there maybe better way to obtain xyz file from cif file?
But the other way standard CPMD run correct for this system, only problem
is the Path-Integral.


thanks
best regards,

PhD student
Przemyslaw Dopieralski
University of Wroclaw
POLAND
mclar at elrond.chem.uni.wroc.pl




> On Thu, 30 Jun 2005, Salomon Billeter wrote:
>
> > Hi,
> >
> > > First you have to be careful about which version of
> > > cpmd you are using.... V3.9 has a bug particularly if
> > > you are using PBE in a spin polarised calculation.
> > >
> > > If you are not already doing so I'd advise you use the
> > > latest version (which I think has all the problems
> > > fixed).
> >
> > just to avoid confusion with versions 3.9 / 3.9.x: CPMD version 3.9.2
> is
> >  fine. Versions up to v3.9.1 had a small problem with the gradient
> > correction at very low densities for spin-polarized PBE. However, I
> don't
> > think your problem is caused by this.
> >
> > Best regards,
> > Salomon
> >
> > _______________________________________________
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> > CPMD-list at cpmd.org
> > http://cpmd.org/mailman/listinfo/cpmd-list
> >