[Pw_forum] Calculating g-tensor using gipaw

[Aurab]

Dear Apsi,
Thank you for the reply. I checked my pseudopotential files and yes you are
right! The core radii cutoff has been read zero! Is it just a bug in the
ld1.x code or there is particular reason behind. I can't think of any.
Thanks a ton,
Aurab

On 30 September 2010 14:58, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi> wrote:

>
> Dear Aurab,
>
>  One possibility is that the core radii read from the GIPAW file are zero;
> those are automatically written into to UPF file by the atomic/ld1 code, but
> for some reason that is not completely clear to me some of them are
> sometimes zero (occurs only for empty states). One way to check if this is
> your case you can try
>
> #> awk '/<PP_GIPAW_PS_ORBITAL/ { getline ; print }' your-UPF-file
>
> if the UPF file is in format version 1.*, similarly for format version 2.*.
>
>  If you don't find the origin of the problem you could post the your UPF
> and complete input file.
>
>    Greetings,
>
>       apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/<http://www.iki.fi/%7Eapsi/>
>  Physikalisch-Chemisches Institut der Universitaet Zuerich
>  Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Thu, 30 Sep 2010, Aurab wrote:
>
>  Dear QE users and developers,
>> I started to do the g-tensor calculation of ZnO using gipaw and got stuck
>> with the error.
>>
>>      from init_gipaw_1 : error #         1
>>      impossible value for nrc
>>
>> I am using my own pseudopotentials with gipaw enabled. I looked into the
>> source and found that the program init_gipaw_1.f90 (Version
>> espresso-4.2.1)
>> has it in line 133. Could you please instruct me how to get past this and
>> what is the correct way to calculate g-tensor using gipaw.
>> The gipaw input is given below,
>>
>> inputgipaw
>>  job = 'g_tensor'
>>  prefix = 'ZnO'
>>  tmp_dir = './'
>>  isolve = 0
>>  iverbosity = 1
>>  file_reconstruction(1) = 'Zn.pbe-gipaw.recon'
>>  file_reconstruction(2) = 'O.pbe-gipaw.recon'
>>  q_gipaw = 0.01
>> /
>>
>> Regards,
>>
>> Aurab D. Chakrabarty
>> Trinity College Dublin
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>>
>>
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-- 
=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Aurab D. Chakrabarty
Postgraduate Student (Research)
Room 2.22
The Lloyd Institute
School of Physics
Trinity College Dublin
Dublin 2
Ireland

Telephone: +353-1-896-8453
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