Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Peter Blaha
I've corrected the version on the web. Just download SRC.tar.gz. It also contains a small fix for all run*_lapw scripts (VERSION in scf files corrected). On 12/15/2016 08:44 PM, Elias Assmann wrote: Dear Kefeng Wang, On 12/15/2016 06:01 PM, Kefeng Wang wrote: 2. Then I run “init_w2w

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Fecher, Gerhard
eochem.tuwien.ac.at] im Auftrag von Elias Assmann [elias.assm...@gmail.com] Gesendet: Freitag, 16. Dezember 2016 06:56 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] wien2wannier with SOC in WIEN2k 16.1 On 12/15/2016 10:13 PM, Kefeng Wang wrote: > Thanks a lot for your help and explan

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann
On 12/15/2016 10:13 PM, Kefeng Wang wrote: > Thanks a lot for your help and explanation. With the new script > write_inwf_lapw, everything works fine now. Great. > ->For this one, the exact error message is “recommended file > ‘GaAs.spaghetti_ene’ not found (will continue)”. But it does not

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Kefeng Wang
Dear Elias, Thanks a lot for your help and explanation. With the new script write_inwf_lapw, everything works fine now. > 1. Then I run *prepare_w2wdir WANN, but this command cannot > recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file, > instead it shows "cannot find

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann
Dear Kefeng Wang, On 12/15/2016 06:01 PM, Kefeng Wang wrote: > 2. Then I run “init_w2w –up”, after k mesh (10 10 10) and find > band, “write_inwf” shows “error: unrecognized arguments: -up” and > init_w2w exit. I also found the help file did not include [-up/dn] > option for write_inwf

[Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Kefeng Wang
Dear developers and user community, I am trying to run wien2wannier in the new WIEN2k 16.1 on a simple case GaAs with spin polarization and spin orbital coupling. I met some problems. My platform and other information: WIEN2k 16.1, x86_64, linux, intel compiler ifort and mkl (2016.1)