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 affect
> the calculation since spaghetti file is only for reference. I believe
> the command did not recognize the “spaghettiup_ene” and
> “spaghettidn_ene” file.
If I am not mistaken (certainly people on this list can correct me if I
am), with SOC you should have called spaghetti as ‘x spaghetti -so’,
which would have produced GaAs.spaghetti_ene. In the presence of SOC, a
priori it does not make sense to talk of separate “↑” and “↓” states.
Elias
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