[Pw_forum] Calculating g-tensor using gipaw

[Ari P Seitsonen]

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/
   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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> 
>