Dear Wien users and developers and Prof. Blaha,

I am interested to use Efield in case.in0. I do not know whether anyone has used this option recently. I would appreciate it if you could share some experience with me.

I followed Prof. Blaha's PRB paper

Here is my case.in0.
TOT   13    1.00 (5:LDA, 13:PBE, 11:WC, 19:PBEsol, 28:mBJ, 29:revTPSS, 46:HTBS)
NR2V      IFFT      (R2V)
  27  27 160    2.00  1    min IFFT-parameters, enhancement factor, iprint
900 0.001 1

(1) I tested it on a slab with vacuum along the z axis When I change efield, my spin moment does not

900 0.1   1   spin moment 10.66455 uB
900 0.001 1   spin moment 10.66455 uB

(2) Efield should be a vector, but when I looked at the code, and I found that the efield in wien has no direction. I understand the wien wants to expand the field in G space and then adds it to the total potential. I look at epot1.f in both Wien2k_14 and Wien2k_13; there is no difference that the efield only has an amplitude.

Thank you very much for your help in advance!

Best regards,


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