Re: [Wien] nband should be an integer

Execute clean_lapw and delete the files case.weighhf*. Concerning case.inhf, remove the line where lambda is specified (and do not modify the source code). On Sunday 2018-01-07 12:21, 24h Nhảm wrote: Date: Sun, 7 Jan 2018 12:21:55 From: 24h Nhảm Reply-To: A

[Wien] nband should be an integer

Dear Xavier Rocquefelte I have just modified as you said ... read(4,*) screened if ((screened .neqv. .true.) .and. (screened .neqv. .false.)) & stop 'error in case.inhf:

Re: [Wien] nband should be an integer

Hi, If unscreened functional (i.e., F at the 2nd line of case.inhf) is chosen, then the line to specify the screening lambda has to be removed. This is explained at section 7.6.2 of the user's guide. FT On Sunday 2018-01-07 11:25, 24h Nhảm wrote: Date: Sun, 7 Jan 2018 11:25:57 From: 24h Nhảm

Re: [Wien] nband should be an integer

Indeed, it seems that there is an error in the read_input.f file of SRC_hf. If SCREENED if TRUE everything is fine, but not when SCREENED is FALSE, because in this case the program does not read SMU. Here I did a simple modification (in red) of read_input.f : ... read(4,*) screened

[Wien] nband should be an integer

Dear all, I am trying to do a full Hybrid calculation for ZnSe. 1. I calculated pbe and save_lapw 2. i executed init_hf_lapw 3. I got nband from scf file (:BAN) :BAN00018: 18 -0.234925 -0.215645 1. :BAN00019: 19 -0.217062 -0.211819 1. :BAN00020: 20 -0.215708 -0.210135 1.