Re: [Wien] How to extract lattice parameter as a function of pressure?

Did you use the option "optimize; 1) vary VOLUME..."? after the calculation you plot E vs. volume and case.eosfit will appear De: Wien en nombre de Nazia Erum Enviado: sábado, 24 de junio de 2017

Re: [Wien] OPTIC-HFSOC

Hi, If you are using WIEN2k_14, then case.vectorhf and case.energyhf are for the full Brillouin zone (fbz) and you need to do cp case.klist_fbz case.klist cp case.kgen_fbz case.kgen This is different with WIEN2k_16, since case.vectorhf and case.energyhf are for the ibz, such that you have to do