Re: [Wien] Qestion about DOS results
> Am 09.12.2018 um 22:55 schrieb shaymlal dayananda: :MMI001: in 1=-0.00322 :MMI002: in 2= 0.71935 :MMI003: in 3=-0.00020 NM ... 10.12.2018 10:43, Peter Blaha wrote: I don't know the details, but for me it seems very unlikely, that the calculations are ok with these moments . Details are important. Once I had a study with an idea of the magnetic moment dependence on the environment. You can see result for a system with a ferromagnetic and a nonmagnetic elements. Number 3 and 4 are NM, rest are FM: :MMI001: in 1= 2.69759 :MMI002: in 2= 2.60331 :MMI003: in 3=-0.02591 NM :MMI004: in 4=-0.01019 NM :MMI005: in 5= 1.12279 :MMI006: in 6= 0.34180 :MMI007: in 7=-0.05635 <---! :MMI008: in 8=-0.07717 <---! The same structure and lattice parameter and another NM element: :MMI001: in 1= 2.21855 :MMI002: in 2= 2.07591 :MMI003: in 3=-0.00358 NM :MMI004: in 4= 0.00406 NM :MMI005: in 5= 0.66093 :MMI006: in 6=-0.08633 <---! :MMI007: in 7=-0.44927 :MMI008: in 8=-0.74394 Best regards Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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
Re: [Wien] Qestion about DOS results
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 --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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
