14.11.2013 19:12, ben amara imen wrote:
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?
If you need a calculation with magnetism - do 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
You have given too little information, nobody can answer what does that
mean.
You can do the following: you need to see diagnostic in mixer.error,
case dayfile, and all case.error files (if they are not zero files)
When you search through all these files, I hope, you'll find there some
directing words which you can use in a search through mailing list
archives.
After this, if your problem won't be solved by yourself, send us the
info and describe as much as possible.
Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
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Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: l...@ftiudm.ru
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http://fti.udm.ru/content/view/25/103/lang,english/
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