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.fermidn > cp fccYb-W.vsp fccYb-W.vspup > cp fccYb-W.vsp fccYb-W.vspdn > x w2w –so –up –p > x w2w –so –dn –p > x wannier90 -so This sounds like the “old” prescription -- copying vsp files should no longer be necessary. See also this page <https://github.com/wien2wannier/wien2wannier/wiki/wien2wannier-with-SOC> (I just edited that to make it hopefully a little easier to understand). > (I am using the > wien2wannier coming with wien2k 14.2. I notice that you also post the > program on the Github but I hope there is no severe change.) In fact, that is the first thing I have to recommend: please get the latest “master“ version from GitHub and try again. There have been important changes especially with regards to SOC. If you have the same problems (“wiggly” Wannier bands) with the master version and the procedure from the Wiki, please report back. Elias
Description: OpenPGP digital signature
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html