[Wien] Query regarding elastic constants of SnSe2
morteza jamal
m_jamal57 at yahoo.com
Sun Aug 11 07:30:39 CEST 2024
HiPlease check parameters ( lattice parameters, XC, kpoint mesh , ...) which you have used for calculations with them in SnSe2 paper.As i could findYou:a= 3.89218 Ang, c=6.582611XC= PBE
IF your system is Spin-plorized your command run must be: runsp_lapw ....
paper:a=3.811 Ang, c=6.137XC=LDAKpoint mesh= 15×15×11
DId you checked forces on atoms after minimization??
Hexagonal compounds have five independent elastic constants (C66=(c11-c12)/2)AndTetragonal compounds have 6 or 7 independent elastic constants.
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