Thermodynamic integration calculations: Revision history

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17 October 2024

16 October 2024

  • curprev 14:1014:10, 16 October 2024‎ Karsai talk contribs‎ 2,653 bytes +226‎ No edit summary
  • curprev 14:0314:03, 16 October 2024‎ Karsai talk contribs‎ 2,427 bytes +45‎ No edit summary
  • curprev 14:0214:02, 16 October 2024‎ Karsai talk contribs‎ 2,382 bytes +2,382‎ 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..."
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