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 ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html