[Pw_forum] error in optic properties

[Lorenzo Paulatto]

Honestly I don't see how this could affect the calculation.

wf_collect affects the way wavefunctions are stored on disk, it has to 
be used if you plan to run some post-processing tools with a different 
number of cpus than the self-consistent calculation. In this case 
Fataneh could run epsilon.x so wf_collect won't help him.

The problem was a larger nscf calculation, with more k-points, stopping 
after 19 thousands k-points had already been computed. It cannot be a 
problem with restart files.

So please, do not give random advice about problems you do not 
understand. I see that you mean no harm but you are not helping either, 
and you may prevent Fataneh from solving his problem by sending him down 
dead ends.

The code stopped after 7 hours, 57 minutes and 5 seconds; we do not know 
the reason but it was NOT the cutoff and NOT wf_collect.

kind regards


On 07/30/2014 12:00 PM, ashkan shekaari wrote:
> i had this kind of error
>
> it does gonna help you
>
> try it
>
> On 7/30/14, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:
>> On 07/30/2014 11:07 AM, ashkan shekaari wrote:
>>> in the files scf.in and nscf.in always use     wf_collect=.true.    in
>>> &CONTROL section
>>>
>> Please don't: it is not necessary in this case and will slow the
>> calculation down and use more memory.
>>
>> And please stop giving random advice, I understand your good willingness
>> but performing a DFT calculation is not like photo retouching, where you
>> just tweak random parameters until it looks good.
>>
>> kind regards.
>>
>> --
>> Dr. Lorenzo Paulatto
>> IdR @ IMPMC -- CNRS & Université Paris 6
>> +33 (0)1 44 275 084 / skype: paulatz
>> http://www.impmc.upmc.fr/~paulatto/
>> 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05