Re: [Wien] berryPI

I am really grateful for your reply and help. To my knowledge according to the w2w UG all the files constructed via WIEN2k calculations are necessary for w2w. since the flow of onsite hybrid functional is similar to the flow of LDA+U method and the switch related to the LDA+U is -o, should I

Re: [Wien] berryPI

I can confirm that case.vectorhf has the same structure than case.vertor. For testing one could simply copy case.vectorhf case.vector and try it out. I don't know if there are any other input files requires for w2w or BerryPI (case.energy ? there is also a hf file), ... Regards Am

Re: [Wien] berryPI

Perhaps other users, who are more experienced with hybrid functions and wien2wannier can add a comment. There are two hypes of hybrids: onsite and full (Sec. 4.5.7 and 4.5.8 of the UG). From BerryPI perspective, you can probably do the onsite hybrid functional the same way as the orbital