[Wien] presure dependent finite temperature LDA+DMFT study

Dear wien2k experts, I want to do pressure dependent finite temperature LDA+DMFT study. For That I will be doing following: option 1: 1. First I optimize the structure with decreasing lattice parameter. 2. Get the pressure v

[Wien] Total energy of a crystal with vacancy

Deark Wien2k users, I'm trying to study the stability of the InN in different structure phases and with vacancies. For this, I'm using the following equation: Ef ~ [Et -n*(chemical Pot. Of In) – m*(chemical Pot.of N)]/(n+m) where: *Ef= Free energy* *Et= Total energy (lattice energy) * *n,m=