[Pw_forum] wrong order of k points

[munima at alumni.iitg.ernet.in]

Dear Paolo and Viet

Thanks for your replies.

I did do nscf calculations and there was no mismatch of q-vector in nscf and phonon. I rechecked outdir's also. But still I was getting the error.

However today I tried lnscf=.true. (thanks to paolo, I did not try this option before) in phonon instead of doing nscf calculation separately. Surprizingly, it worked. I do not know why the phonon code could not read nscf outputs properly in earlier case. I have done such calculations several times before and never encountered this problem.

with regards

munima


________________________________
>
> 
> ---------------------------- Original Message ----------------------------
> Subject: Re: [Pw_forum] wrong order of k points
> From:    "Nguyen Huy Viet" 
> Date:    Wed, September 3, 2008 4:54 pm
> To:      "PWSCF Forum" 
> --------------------------------------------------------------------------
> 
> On Wed, Sep 3, 2008 at 12:30 PM, Paolo Giannozzi
> wrote:
> 
>>
>> On Sep 3, 2008, at 10:48 , Munima Bora Sahariah wrote:
>>
>>>>      from phq_init : error #         1
>>>>      wrong order of k points
>>
>> you either did not perform the intermediate non-scf calculation
>> needed for q/=0 (old QE versions), or you did not specify the
>> option lnscf=.true. to phonon (new QE versions)
>>
> 
> q-vector in non-scf and phonon calculations are not the same might be
> another possibility.
> Viet
> --
> Mr. Viet Huy Nguyen
> PhD student, Condensed Matter Theory Sector
> SISSA/ISAS Via Beirut 2-4, 34014, Trieste, Italy
> Tel: +39 040 3787 492 Fax: +39 040 3787 528
> Email: nhviet at sissa.it hviet.nguyen at gmail.com
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