[Fwd: Re: [Pw_forum] born effective charges]

[Vivek Ranjan]

thats exactly what i felt. the programme does not print anything after it
prints the dielectric constant. then i figured out from the forum that
some ppl found their programme crash if npool > 1. so, i also set npool to
1 and then one of the calculations went beyond the calculation of
dielectric constant, but the other still has the problem (i have two
slightly different systems). so, i am still in the process of
understanding what could be done. presently, i feel its not a restart
problem.it is some problem with the calculation itself, and the programme
does not print anything, it stays there without doing anything till the
allocated time is over.

thanks,
vivek

>
> On Oct 9, 2006, at 16:40 , Vivek Ranjan wrote:
>
>> After the programme prints the dielectric constants, it must calculate
>> the born effective charges. With the given computer resources at my
>> disposal, it cannot complete this part. So, I must restart the
>> calculation
>> from the previous step. I use "recover.true." flag. But it never seems
>> to go beyond the dielectric constant calculation part.
>
> there is something I don't understand here. The calculation of the
> dielectric response takes something of the order of 3 times the time
> needed for the scf calculation on the same system. Once this is
> done, the calculation of effective charges takes close to nothing.
> What is the part that you cannot complete? Use 'epsil=.true.,
> trans=.false. to skip the calculation of phonon modes (which
> will take a lot of time if you have a lot of atoms)
>
> Paolo
>
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__________________________________________________________________________
Vivek Ranjan                             Email : vranjan at chips.ncsu.edu
Center for High Performance Simulation         : vranjan at ncsu.edu
Department of Physics
NC State University                      Phone : +1-919-513-0613 (Office)
Campus Box 7518                          Fax   : +1-919-513-4804
Raleigh, NC 27695
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