[Wien] wien2wannier with SOC in WIEN2k 16.1

Elias Assmann elias.assmann at gmail.com
Thu Dec 15 20:47:27 CET 2016


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 run write_inwf and then
> copy case.inwf to case.inwfup and case.inwfdn.  Is this right?

PS: You did the right thing (provided you want to have the same trial
orbitals for both spins, of course).

	Elias


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