[Wien] DOS

I calculated ZnO in the Zinc blende structure FCC A=B=C=4.6A Zn: 0,0,0 O: 1/4,1/4,1/4 And when I am calculating DOS I get a plot that stops at 3eV which is in the gap In case.in1c I increased the bottom numbers: "de" 1.5 => 15.5 "nband" 20 => 30 and I do not see any improvement in the DOS plot

Re: [Wien] hmsec.F:(.text+0x3057): undefined reference to `pzheevr_'

I'm able to reproduce your new compile.msg errors below from hmsec.F in WIEN2k 17.1 with the -Dold_scalapack switch. This seems to be because the & (continue line feed) symbol is missing on line 723 and 756. There also might be too many spaces in line 724. Try placing that attached patch

Re: [Wien] LAPW2: semicore band-ranges too large

Dear Prof. Blaha, Thank you again ! I have 3 k-points and each k-point gives rise to an MPI calculation with 9 processors. I believe that LAPW1 results are written in case.scf1_1, case.scf1_2 and case.scf1_3 for each k-point and after each iteration, these files are added to case.scf and

Re: [Wien] hmsec.F:(.text+0x3057): undefined reference to `pzheevr_'

Dear Gavin Thanks for you detailed advice. Unfortunetly is could not solve the issue, What I did is I added "-pthread" to linker's option and I do not see any warning/error message. Hope it should be fine. regards Bhamu On Fri, Sep 29, 2017 at 7:13 AM, Gavin Abo