Birch-Murnaghan fitting: Difference between revisions
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go back to [[Main Page]], [[Group Pages]],[[ | go back to [[Main Page]], [[Group Pages]], [[Núria López and Group]] | ||
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. | ||
Revision as of 14:37, 22 July 2015
go back to Main Page, Group Pages, Núria López and Group
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.