[Pw_forum] missing q point

[Gabriele Sclauzero]

Gabriele Sclauzero wrote:
> 
> 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. 

I've tried the 442 grid with espresso-4.1CVS on my intel linux workstation. Everything 
seems to work fine for me. No missing q-points or something similar. This is the output 
from q2r.x

  reading grid info from file graphene.dyn0
   reading force constants from file graphene.dyn1
   Dielectric Tensor not found
   nqs=            1
  q=   0.00000000  0.00000000  0.00000000
   reading force constants from file graphene.dyn2
   nqs=            1
  q=   0.00000000  0.00000000 -0.04991061
   reading force constants from file graphene.dyn3
   nqs=            6
  q=   0.00000000  0.30452725  0.00000000
  q=   0.00000000 -0.30452725  0.00000000
  q=  -0.26372834 -0.15226363  0.00000000
  q=   0.26372834 -0.15226363  0.00000000
  q=  -0.26372834  0.15226363  0.00000000
  q=   0.26372834  0.15226363  0.00000000
   reading force constants from file graphene.dyn4
   nqs=            6
  q=   0.00000000  0.30452725 -0.04991061
  q=   0.00000000 -0.30452725  0.04991061
  q=  -0.26372834 -0.15226363  0.04991061
  q=   0.26372834 -0.15226363  0.04991061
  q=  -0.26372834  0.15226363  0.04991061
  q=   0.26372834  0.15226363  0.04991061
   reading force constants from file graphene.dyn5
   nqs=            3
  q=   0.00000000 -0.60905451  0.00000000
  q=   0.52745668  0.30452725  0.00000000
  q=  -0.52745668  0.30452725  0.00000000
   reading force constants from file graphene.dyn6
   nqs=            3
  q=   0.00000000 -0.60905451 -0.04991061
  q=   0.52745668  0.30452725  0.04991061
  q=  -0.52745668  0.30452725  0.04991061
   reading force constants from file graphene.dyn7
   nqs=            6
  q=   0.26372834  0.45679088  0.00000000
  q=  -0.26372834 -0.45679088  0.00000000
  q=   0.26372834 -0.45679088  0.00000000
  q=   0.52745668  0.00000000  0.00000000
  q=  -0.52745668  0.00000000  0.00000000
  q=  -0.26372834  0.45679088  0.00000000
   reading force constants from file graphene.dyn8
   nqs=            6
  q=   0.26372834  0.45679088 -0.04991061
  q=  -0.26372834 -0.45679088  0.04991061
  q=   0.26372834 -0.45679088 -0.04991061
  q=   0.52745668  0.00000000  0.04991061
  q=  -0.52745668  0.00000000  0.04991061
  q=  -0.26372834  0.45679088  0.04991061

       q-space grid ok, #points =   32

       fft-check warning: sum of imaginary terms = .8800000E-06


All seems fine to me!

cheers,

GS



>> 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
>>
>>>  
>>>
>>>
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>>>
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> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
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