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
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
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
