[Wien] Qestion about DOS results

Lyudmila Dobysheva lyuka17 at mail.ru
Mon Dec 10 10:53:20 CET 2018


I cannot understand why I have not obtained neither of the three letters 
of shaymlal dayananda and I have obtained all three replies. I have 
checked spam also. (through mail.ru)

 > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
 >> I have two
 >> types of atoms (1,2 atoms are of type-1   and 3,4,5,6,7 are of type-2).
 >> Am 09.12.2018 um 13:36 schrieb shaymlal dayananda:
 >>> Type 1 is magnetic, I
 >>> defined type1-atom1 > spin UP and type1-atom2> spin DN , during the
 >>> initialization.

I'd say you should send us the .struct and other initialization files.
Have you initialized the 1 and 2 atoms in FM configuration, not 
antiferromagnetically?
Did you received a good convergence (DIS)?
What was behavior of MMI001 and MMI002 in the scf cycle?

Best wishes
Lyudmila Dobysheva
------------------
Physics-Techn.Institute,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
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