Re: [Wien] Problems with hf and so

ail Nestoklon < nestok...@mail.ru > >>Reply-To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > >>To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > >>Subject: Re: [Wien] Problems with hf and so >> >>Thank you

Re: [Wien] Problems with hf and so

for WIEN2k users Subject: Re: [Wien] Problems with hf and so Thank you for your reply. The solution to the "-newklist" bug works (just to comment the line is also Ok). To better understand the "-redklist" bug, I recompiled the code with some debug flags on. The same GaAs exa

Re: [Wien] Problems with hf and so

te: Sun, 6 Jan 2019 22:05:12 >>From: Mikhail Nestoklon < nestok...@mail.ru > >>Reply-To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > >>To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at > >>Subject: [Wien] Problems with

Re: [Wien] Problems with hf and so

. F. Tran On Sunday 2019-01-06 22:05, Mikhail Nestoklon wrote: Date: Sun, 6 Jan 2019 22:05:12 From: Mikhail Nestoklon Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Problems with hf and so Dear wien2k community, In the new version of WIEN2k the hybrid f

Re: [Wien] Problems with hf and so

The "error in read_weight: wrong case.weighthfnoso" might be due to a bug in SRC_hf/read_weight.f of WIEN2k 18.2. I think it might be line 126 that needs commented out !    nk = nkibzall followed by recompiling the hf module with siteconfig. It seems like the code was designed such that

[Wien] Problems with hf and so

Dear wien2k community, In the new version of WIEN2k the hybrid functionals are compatible with spin-orbit. However, using such combination I can not continue calculations after I change the k-mesh. As a minimal non-working example, to compute the GaAs (the .struct is fine, the band structure