[QE-users] SCf convergence for antiferromagnetic insulator

[Diship Srivastava]

Hi,
I had previously used procedure used in
https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02
to calculate hubbard parameter for my antiferromagnetic insulator
system which matches with previously reported values. The scf
calculation with occupations = fixed and total magnetization = 0 (as
suggested in
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129)  my system
failed to converge. I tried usual methods like changing mixing beta
values etc but it also failed.

My questions is this : Can I use first two steps of above mentioned
example with previously calculated hubbard parameter values inserted
to calculate scf energy ie  first calculate scf energy with occupation
= smearing (ie fake magnetic metal) and .then use occupations = fixed
and total magnetization = 0 along with the wavefunctions and the
potential obtained in the previous step to get the scf energy.
 Any other suggestions will also be most helpful.

-- 
Diship Srivastava
JRF
Department of Chemistry
IIT(ISM) - Dhanbad
India