Birch-Murnaghan fitting: Difference between revisions
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In many cases, it might not be recommended to do a full geometry optimisation with VASP (ISIF = 3 in INCAR file). In these cases you can calculate the equilibrium lattice parameter at 0ºC by doing a Birch-Murnaghan fit. | In many cases, it might not be recommended to do a full geometry optimisation with VASP (ISIF = 3 in INCAR file). In these cases you can calculate the equilibrium lattice parameter at 0ºC by doing a Birch-Murnaghan fit. | ||
[http://aliga.iciq.es/wiki/index.php/Image:Birch-Murnaghan-Fits_22-07-2015.pdf Description of the Birch-Murnaghan equation] | |||
Revision as of 14:46, 22 July 2015
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In many cases, it might not be recommended to do a full geometry optimisation with VASP (ISIF = 3 in INCAR file). In these cases you can calculate the equilibrium lattice parameter at 0ºC by doing a Birch-Murnaghan fit.