Dear Mostafa,
Thank you a lot for your comments and suggestions.
I will test your suggestions and hope the problem will be fixed.
I've already relaxed the structure in the zero field and
checked the state of the electrons by plotting DOS.
Kind Regards,
Samare
ICTP
> Dear Samare,
>
>
> You ar
Dear Mostafa Youssef,
Thank you a lot for your help and guidance.
my system is a 2x1x1 supercell of hematite consisting one Ti.
the input is as following :
&control
calculation = 'scf',
restart_mode='from_scratch',
prefix='save',
pseudo_dir='.',
outdir='./tmp',
lel
Dear all,
I am working on a Ti-doped Fe2O3 systems and want to calculate the dipoles
in the presence of electric field. I face many difficulties for these kind of
calculations. I was wondering if some one could help me to fix my problems.
I am using DFT+U for this work. my system contains 60 atom
