Re: [Wien] wien2wannier with SOC but without sp

2018-01-02 Thread Gavin Abo
Regarding your question 1) below, yes, it is necessary to add the -up and -dn to the "x w2w -so" command as the Wien2Wannier 2.0 User’s Guide says on page 5: "Note: it does not make sense to run x w2w -so without either -up or -dn;" Regarding your question 2) below, in the thread of posts for

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 affe

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 spa

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

2016-12-15 Thread Elias Assmann
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 command. So I manually

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 c

Re: [Wien] wien2wannier with SOC

2016-09-19 Thread Elias Assmann
Dear Jianxin, Normally, wien2wannier usage questions should go to the Wien2k mailing list for the possible benefit of other users. I am copying to the list now. On 09/16/2016 09:38 PM, Zhu, Jianxin wrote: > x lapw1 –p > x lapwso –p > cp fccYb-W.fermi fccYb-W.fermiup > cp fccYb-W.fermi fccYb-W.fe