[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
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