[CPMD-list] Path-Integral with crystals

[Abraham Alaka]

--- Przemyslaw Dopieralski
<mclar at elrond.chem.uni.wroc.pl> wrote:

> Dear CPMD users
>
Hi Przemyslaw,

PI calculations tend to be tricky and at best require
loads of patience....

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).
 
> I write again with another problem.
> I'm trying to obtain some results from Path-Integral
> method.
> For PI calculations for isolated molecule - no
> problem, but for crystal
> temperature is growing really fast. I used
> Nose-Hoover thermostat - but it
> did help. Geometry was good - I optimised this
> crystal.
> 
> I don't think that changing time step or Nose-Hoover
> thermostat frequency
> can solve this problem.
> 
> Maybe change from Goedecker to Martins-Trouiller
> Type?
> Or maybe this procedure - PI for crystal - cannot be
> use?

I think PI can be used for crystals however its really
hard to pinpoint anything that might be the problem
without an input file to go by...

Im sure others will be able to add to this

Hope this helps..

A.
> 
> I use Goedeker and PBE functional.
> 
> I am waiting for advice.
> 
> greetings
> 
> 
> 
> Przemyslaw Dopieralski
> University of Wroclaw
> Poland
> e-mail: mclar at elrond.chem.uni.wroc.pl
> 
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