[Pw_forum] error: q not allowed

[Eyvaz Isaev]

Dear Phillip,

The error is not related neither to the prefix nor title. In this case you 
should receive another message.
Taking into account that Eli has got dyn-files, most likely, she has a line 
before (it might be empty) in ph.in file. 


So, there might be two reasons:

1. Inconsistent q-mesh, generated by ph.x  and q2r.x
2. q-mesh applied and generated by q2.r have different number of digits, so, the 
threshold (probably, 6 digits in decimal) used in q2r.x is not fulfilled.

Please also provide your affiliation when you submit a message to this forum, 
this is the forum Netiquette.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Phillip Nyawere <pnyawere at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, August 4, 2010 12:45:24 PM
Subject: Re: [Pw_forum] error: q not allowed

I am working on the same now and I think your title should read 'phonons for 
mnas' and prefix to be 'PHmnas'
Nyawere


On Wed, Aug 4, 2010 at 12:41 PM, eli <elahe_afrodit at yahoo.com> wrote:


>
>Elahe Teimouri
>Computational Condensed Matter Research Lab
>Physics Department, Isfahan University of Technology, Isfahan, Iran
>Tel lab: +98 311 391 3731     Fax Office: +98311 391 3746
>
>
>
>>
>>
>>
>>dear Karthik 
>>
>>I had visited  first solution of Prof. Eyvaz:
>>
>>1) use >v3.0 where you can directly put  nq1, nq2, nq3
>> and everything will go smoothly
>> I used espresso-4.0.5. and my input is
>>
>> &inputph
>>  tr2_ph=1.0d-14,
>>   prefix='MnAs',
>> ldisp=.true.,
>>  nq1=1 , nq2=1 , nq3=8
>>  amass(1)=54.938,
>>  amass(2)=74.922,
>>  outdir='/home/teimouri/scratch/scf4' ,
>>  fildyn='MnAs.dyn',
>> /
>>but there was error yet?
>>
>>I am presently working on some phonon calculations for Nanowire of MnAs and I 
>>got an error message from the q2r:
>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      from init : error #         1
>>      q not allowed
>>
>>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>
>>I did some phonons on a 1x1x8 grid and my input is
>> &input
>>   fildyn='MnAs.dyn' , zasr='simple' , flfrc='MnAs.fc'
>> /
>> Plz give me some suggestion
>> on how to correct this error.
>>Best Regards.
>>Elahe Teimouri
>>Computational Condensed Matter Research Lab
>>Physics Department, Isfahan University of Technology, Isfahan, Iran
>>Tel lab: +98 311 391 3731     Fax Office: +98311 391 3746 
>> 
>
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>


-- 
Phillip W. Otieno Nyawere,
International Center for Theoretical Physics, ICTP,
Strada Costriera, 11 - 34014,
Galileo Guest House,
Trieste, 
Italy.
Tel +393382213805
pnyawere at gmail.com, potieno at kabarak.ac.ke

The battle belongs to the Lord.


      
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