[Pw_forum] Fwd: Help required

[Somesh Kumar Bhattacharya]

Hi Lorenzo,

thanks a lot for the help.

I must say here that prior to these PWSCF calc, I was doing CPMD calc for
the same system. Everything went right with CPMD.
I encountered the problem with PW only. So its not clear to me as whats
wrong ??? ( Also I am not acquainted with the PW code)

Thanks again for the PP of Cl. I will test it and let you know.

Regarding the 'local-TF', it was also not working. So just tried this stupid
thing ...sorry for that ..................

Regards,

Somesh

On Fri, Jul 31, 2009 at 12:19 PM, Lorenzo Paulatto <paulatto at sissa.it>wrote:

> In data 30 luglio 2009 alle ore 20:13:13, Somesh Kumar Bhattacharya
> <somesh.kb at gmail.com> ha scritto:
> > As I was trying too many things, I don't have the output files for all
> > cases
> > .... but can  send you later
>
>
> It is not necessary, actually the code is not crashing, but stopping.
>
> I would say there is something seriously wrong with the calculation since
> the very beginning:
> starting charge  261.71475, renormalised to  264.00000
>
> Where has those 2.3 electrons gone? Although the code could still work, it
> seems like the initial conditions are too off the mark for the
> diagonalization algorithms.
>
> I've tested the Cl pseudopotential on its own, and it looks like it is
> indeed lacking some charge. Also if you look at the header of the
> pseudopotential file you can spot a couple of inconsistencies.
>
> If it is due to a recently introduced bug in QE or it has always been like
> that, I cannot say at the moment. It may be related to the 3D orbital
> being "almost" unbound for Cl with BLYP.
>
> Anyway, I have generated another Cl BLYP NC pseudopotential, starting from
> the same parameters (although using the "normal" occupations) and it seems
> to be reliable. I'll send it to you visa private email, so you can run the
> basic tests. Otherwise, you can also try to start from random
> wavefunctions, instead of atomic ones.
>
> Last but not least, for a highly inhomogeneous system, as yours, you
> should use 'local-TF' mixing, 'TF' mixing is for homogeneous system!
>
> best regards
>
> --
> Lorenzo Paulatto
> SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> skype: paulatz
> www:   http://people.sissa.it/~paulatto/<http://people.sissa.it/%7Epaulatto/>
>
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-- 
Somesh Kr. Bhattacharya
Post Doctoral Fellow
Room No. 263,
Leonardo Building,
The Abdus Salam International Centre for Theoretical Physics
Strada Costiera, 11
I-34014 Trieste
Italy
Phone: +39-040-2240399
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