[Pw_forum] missing q point

[Gabriele Sclauzero]

Gabriele Sclauzero wrote:
> 
> Mehrnaz Anvari wrote:
>> I used new version of pakage (espresso-4.0.5) as you told me & the error 
>> was disappeared. I performed Eyvaz suggestion too, I mean that I used 
>> different grids (for nq1,nq2,nq3) for instance 2 2 2 , 4 4 4, 4 4 
>> 2,...but the error existed  in all of these cases. 
> 
> First of all, I don't understand why your k-point grid is not 2D (i.e. nkx, nky, 1) if you 
> want to study graphite.

Sorry, I meant graphene, not graphite, obviuosly...

GS

> 
>> Finally I couldn't 
>> understand main reason of this error. when I open the dyn0 file I see 
>> only kpoints with high symmetry, so it means that the program could 
>> indicate the symmetry of system but in the following it could'nt keep 
>> all of them it is so strange(?)     
> 
> Be carefull that until a recent change in the CVS version the ph.x was overwriting pw.x 
> data in the .save directory, so that if you do successive ph.x calculations without making 
> a copy of that directory it may not work.
> 
> Now I will try some of your problematic k-points grids and let oyu know if they work with 
> the CVS version.
> 
> GS
> 
>>  
>>
>>
>> ------------------------------------------------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o