[Pw_forum] Hybrids in PWscf

[Federico Iori]

Paolo Giannozzi wrote:
> Federico Iori wrote:
>
>   
>>         calculation='scf'
>>     
>
> wasn't it a "relax" calculation?
>   
yes at the beginning was a relax calculation...then when i found this 
error, i decide that maybe was better to start my relaxation from the 
density calculated with the hybrids  through a scf calculation. this is 
the story.
>   
>> NB: I omitted the coordinates since are 80 atoms just for sake of 
>> shorteness..anyway if needed i can provide the coordinates in a second mail!
>>     
>
> what is needed here is first of all the following:
> 1) whether this error is reproducible (on the same machine
>     or also on different machines), and if so,
> 2) under which exact conditions this happens (even better:
>     under which slightly changed conditions this doesn't happen
>     any longer), and
> 3) whether this problem is present in all Q-E versions or only
>     some of them and which ones.
> There is no way one can guess where the problem can be without
> pieces 1) and 2) of information (or maybe also with them).
> Reproducing an 80-atom calculation requires computer and human
> resources that may or may not be available (typically they aren't)
>
> Paolo
>   
ok Paolo. I will provide the information you ask..this calculation is 
terrible..your right in terms of human time and resources and since that 
i was now focusing my attention on some other aspects. But i would like 
to resolve it.
so let me "waste" more cpu time in the following days, and then with the 
infos you ask...i will post again on the forum.

3) concerning this point i forgot to mentino i try only the 4.1CVS 
version...since from what i read on the website, they suggest to use the 
exx option only in the cvs version. but, may i try to compile and use it 
also from other production versions?

thanks!
federico!


-- 
Dr. Federico Iori, PhD!

Laboratoire des Solides Irradiés,
Ecole Polytechnique - CEA/DSM, CNRS 
91128 Palaiseau, France

www.etsf.polytechnique.fr

phone: +33 (0) 1 69 33 44 85
emails: federico.iori @ polytechnique.edu 
        iori.federico @ unimore.it
http://www.pdmodena.it/
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