Re: [Wien] nband should be an integer

Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: Wien@zeus.theochem.tuwien.ac.at Subject: [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 .

[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

<kesitinhkhongdu...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: Wien@zeus.theochem.tuwien.ac.at Subject: [Wien] nband should be an integer Dear all, I am trying to do a full Hybrid calculation for ZnSe.  1. I calculated pbe and sav

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.