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orthorhombic lattice parameter optimization

Posted: Thu Nov 01, 2012 3:56 pm
by vaspmpi
Hi,
i would like to optimize my PtSi orthorhombic structure. How can i optimize lattice parameters of my structure. If i use volume=(a^3)*(b/a)*(c/a) how would the Kpoints file looks like. Should the second and third terms be much bigger than the first parameter in the Kpoints file.

Thanks.

Re: orthorhombic lattice parameter optimization

Posted: Thu Sep 12, 2024 7:59 am
by support_vasp

Hi,

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