Re: [Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)

Hi, The script that D. Koller was using to run the optic code at each iteration to calculate the dielectric function epsilon has never been added to the released versions of WIEN2k. As a simplified procedure, you can first calculate epsilon with PBE to get alpha once for all from the formula in

Re: [Wien] Wien2k-parallel calculation

For a parallel spin polarized volume calculation, that looks fine (correct). However, it is not fine if you are doing both a volume (lattice parameter) and atomic position optimization together like that shown in the file at the "Structure optimization-notes (pdf)" link on the WIEN2k

Re: [Wien] Wien2k-parallel calculation

Dear Gain Abo Thank you very much for the reply. As you guessed correctly I have not added the option -p to the optimize.job Truly. , I didn't know I have to do that. Now I change my script as "runsp_lapw -p -ec 0.001" Please let me know whether that is correct? Thank you for your

[Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)

Dear WIEN2k developers and users,  I am trying to calculate the band gaps with hybrid functionals (B3LYP and YS-PBE0) implemented in WIEN2k.I have read the article of Koller, Blaha and Tran which is published in J. Phys. Condens. Matter in 2013. I am concerning about getting the optimal value