[Wien] Query regarding elastic constants of SnSe2
morteza jamal
m_jamal57 at yahoo.com
Mon Aug 5 20:24:48 CEST 2024
Dear Shamik,As i checked your scf files for C33 calculation, I saw there are forces on your atoms (atom 2) and you must relax your stuct files ( runsp_lapw -min ..... or min_lapw " runsp_lapw ....".
Try to converge "Energy, Charge and force"runsp_lapw -min ..... -ec 0.0001 -cc ... -fc ...
With best,Morteza
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