[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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