[Wien] spinel structure

ben amara imen imen.benamara5 at gmail.com
Thu Nov 14 16:12:37 CET 2013


hello,

I'm working on ternary compound with spinel structure . It is a
halfmetallic. I have 2 question :

1) to calculate the electronic and optical properties, I done the
Initilaziation calcul" with spin polarization (dstart for up and down spin)
and no antiferromgn calcul. Here I do run_lapw or runsp_lapw?????????
2) I tried to calculate the optical properties for down spin ( here the
compound is metal). From the first iteration, an error in mixer appear:
mixer.def failed  !! what does that mean and what can I do????

Can someone help me please and thanks in advance
best regards
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