Did you check the electronic bands structure? Is it actually an insulator, as
you are treating it?
hth
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
(https://link.getmailspring.com/link/0161e1
Dear Dr. Paulatto,
Thank you for your reply. Yes, the material has around 1 eV bandgap
highest occupied, lowest unoccupied level (ev): 2.31383.3309
AC
-- Department of Physics "Aldo Moro" University of Bari
Il giorno mer 9 feb 2022 alle ore 09:42 Lorenzo Paulatto <
lorenzo.paula...@so
Hi Michal,
Thank you very much for your suggestion.
*>crystal_sg and correct space gropu nuber (space_group)>Correct ibrav
will be generated automatically , no need to eneter ...*
The space group number of CaWO4 unit-cell (ICSD no: 18135) is 88 since it
has I41/a space-group, but the Space gr
If you use space group for QE setting, you can enter ONLY the symmetry
independent atoms ... Othervise QE will generate the atoms based on symetry
multiple times = overlap.
If your supercell keep the original symetry it will work ...
If your supercell does not have the original symmetry and it re
