[Pw_forum] Calculating g-tensor using gipaw

Aurab chakraa at tcd.ie
Thu Sep 30 15:50:29 CEST 2010


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
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100930/6bc4364e/attachment.html>


More information about the users mailing list