The ABINIT Users Mailing List ( CLOSED )

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

Title: Re: [abinit-forum] Question about WFK file reading in phonon calculations

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 
***************************************************************