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• 14:02, 16 October 2024 Karsai talk contribs created page Thermodynamic integration calculations (Created page with "A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference {{cite|dorner:PRL:2018}} ('''caution''': the tag ''ISPECIAL''=0 used in that reference is not valid anymore, instead the tag {{TAG|PHON_NSTRUCT}}=-1 is used). The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation. By default {{TAG|SCALEE}}=1 and the scaling of the...")