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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