[Wien] Exc for Chalcogenides

Dear Wien2k users, We know XC_SCAN is a very useful potential for calculating total energy / electronic structure for chalcogenides. However, whether HSE06 would be equally useful? If yes, then how? as we know that HSE06 considers exact exchange but do not include the Vanderwall

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

It is not different. It is just the rhombohedral lattice in a way wien2k wants to specify rhombohedral lattices. Alternatively you can move some atoms a tiny little bit such it breaks the symmetry. But then you run in P1 and the computational effort is 20 times bigger. Am 29.07.2023 um

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

Thanks Peter, I would have accepted the structure by sgroup but it changes the structure completely. It is vastly different from the original structure (the one created by sgroup). Kindly suggest what could be done. With warm regards, Pranjal Get Outlook for Android

Re: [Wien] Unable to finish init_lapw. X patchsymm is also not helping.

You have to accept the struct file generated by sgroup. Am 28.07.2023 um 23:40 schrieb Pranjal Nandi: Dear All, Hope you are doing well. I have been repeatedly trying to initialise the attached struct file. However, irrespective of whatever I am trying (even applying x patchsymm), at the