The ABINIT Users Mailing List ( CLOSED )

[Michel Côté <michel.cote@umontreal.ca>]

Le 18/07/06 01:50, « zhangtingPKU » <zhangting@pku.edu.cn> a écrit :

> Michel C魌椋��茫?/FONT>
>  
> 　　Thanks very much!
>     The q-vector grid is generated with ABINIT itself, with 1x1x16, 
> kptopt=1.
> If I use 1x1x8 to generate q-vector, I can get the (0 0 0.0625), but the
> density of q-vector grid is therefore sparse. If I want to mantain the 
> density
> of q-grid, should I use such a q-grid:
>         0 0 0
>         0 0 0.0625
>         0 0  0.125
>                   0  0   0.1875
>                  0   0   0.25
>                  0   0   0.3125
>                  0   0   0.375
>                  0  0   0.4375
>                  0  0   0.5
>          Like use the 1x1x16, shiftk= 0  0  0. But such a q-vector setting
> will cause other problems in anaddb code. Must I use a thin q-grid ?
>           

Yes, this is the q=grid you can use with the available k-points. You should
have no problem with the anaddb code.

Michel


>  
> ======== 2006-07-17 15:18:00 您在来信中写道： ========
>  
>   
>   
>> Having looked at your input file, it seems that the problem is in the
>> q-vector you are asking.
>> 
>> When you are using only one set of wave functions on a grid (in your case 
>> 1 1
>> 16 shifted by 0 0 0.5) you can get the phonons corresponding to difference 
>> in
>> the k-points grid, meaning the non-shifted grid 1 1 16. Hence, you do not
>> have access to q-vector 0 0 0.03125, only the q-vector 0 0 1/16=0.0625.
>> 
>> I hope this help,
>> 
>> Michel
>> 
>> 
>> Le 14/07/06 06:36, «?zhangtingPKU?» <zhangting@pku.edu.cn> a écrit?:
>> 
>>  
>>> 
>>> 
>>> Dear ABINIT users:
>>> 
>>>    I'm doing phonon calculation with ABINIT code. Firstly I did a scf
>>> calculation to generate the ground state wavefunction, whose input file is
>>> the scf.in attached. Next, I used this WFK file to perform phonon
>>> calculation(the input file is the Q_3125E-2.in, which calculate the phonon
>>> at Q-point (0 0 0.03125)), but mistake appears at the end of the log 
>>> file(in
>>> the log-Q_3125E-2 attached):
>>> ----------------------------------------------------------------------------
>>> ------------------------------       hdr_check: WARNING -
>>>   Restart of self-consistent calculation need translated wavefunctions.
>>>   Indeed, critical differences between current calculation and
>>>   restart file have been detected in:
>>>         * the number, position, or weight of k-points
>>>         * the format of wavefunctions (istwfk)
>>> ============================================================================
>>> ====
>>> 
>>>  inwffil: ERROR
>>>   The file Q_3125E-2o_DS1_WFK cannot be used to start the
>>>   present calculation. It was asked that the wavefunctions be accurate, 
>>> but
>>>   at least one of the k points could not be generated from a symmetrical
>>> one.
>>>   dksqmax=    4.560066E-05
>>>   Action: check your wf file and k point input variables.
>>> 
>>>  leave_new : decision taken to exit ...
>>> ----------------------------------------------------------------------------
>>> ------------------------------
>>> 
>>>       I've never met such a problem before.With the same method,graphite's
>>> phonon can be calculated with no error. What's the meaning of this? Why 
>>> the
>>> WFK file can't be used by phonon calculation? I've checked the k-point in
>>> the two input files, but haven't found problem. Thanks!
>>> 
>>> 
>>> 　　　　　　　　致
>>> 礼！
>>> 
>>> 
>>> 　　　　　　　　zhangtingPKU
>>> 　　　　　　　　zhangting@pku.edu.cn
>>> 　　　　　　　　　　2006-07-14
>> 


-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur agrégé                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
***************************************************************