[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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20240811/6878ca61/attachment.htm>


More information about the Wien mailing list