[Wien] Structure relaxation for WO3 with atomic insertion from wien mailing list

Israel Omar Perez Lopez Sun, 14 Jun 2020 12:27:17 -0700

Dear Wien2k experts

I am trying to do structure relaxation for WO3 with Li+ insertion for three 
different phases: cubic [SG Pm-3m (221)], hexagonal [SG P6/mmm (191)] and 
monoclinic [SG=P21/n (14)] (no supercell in all cases).

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20207.html