Re: [Wien] Fe nano-crystal
22.04.2016 13:12, DibyaR Prakash wrote: I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. ... I am not sure whether these results are accurate or not I just want to know am I going correct or not? How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ? The problem of "whether your calculation model correctly describes real objects or not" is the most important one. It can be solved by analogy, I'd say that no other way exists. Though, if somebody knows other way I'd like to know it also, very much. By the way there was no a promised figure of total DOS in the letter, it would be interesting. Large magnetic moments of Fe look not surprising for me, for Fe atom at Cu surface I had 3.05 mu_B I imply that you have conduct relaxation of atoms and lattice (?). Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.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
[Wien] ?????? Fe nano-crystal
I??m wondering that the results are related to the initial moments of all the Fe atoms which depends on your initial setting. Dexi Shao -- -- ??: "DibyaR Prakash"<dibyaprakash...@gmail.com>; : 2016??4??22??(??) 5:42 ??: "wien@zeus.theochem.tuwien.ac.at"<wien@zeus.theochem.tuwien.ac.at>; : [Wien] Fe nano-crystal Dear Wien2k users I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. The results of total magnetic moment (Bohr Magnetron) is very high as shown below, MAGNETIC MOMENT IN INTERSTITIAL = 1.39056 Fe1: MAGNETIC MOMENT IN SPHERE 1 = 3.54229 Fe2: MAGNETIC MOMENT IN SPHERE 2 = 3.14507 Fe3: MAGNETIC MOMENT IN SPHERE 3 = 3.40010 Fe44: MAGNETIC MOMENT IN SPHERE 4 = 2.80862 Fe5: MAGNETIC MOMENT IN SPHERE 5 = 1.68789 Total: MAGNETIC MOMENT IN CELL = 104.18207 I am not sure whether these results are accurate or not I just want to know am I going correct or not? How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ? Sincerely, Dibya Prakash Rai - Assistant Professor Department of Physics Pachhunga University College Mizoram University Aizawl,Mizoram India-796001 -___ 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
[Wien] Fe nano-crystal
Dear Wien2k users I have created a Fe nano-crystal from a supercell method 3x3x3 with 10 Angstrom Vacuum along x y and z-axis. The calculation of DOS shows an energy band gap in both the spin channel, a figure of totals DOS has been attached. The results of total magnetic moment (Bohr Magnetron) is very high as shown below, MAGNETIC MOMENT IN INTERSTITIAL = 1.39056 Fe1: MAGNETIC MOMENT IN SPHERE 1 = 3.54229 Fe2: MAGNETIC MOMENT IN SPHERE 2 = 3.14507 Fe3: MAGNETIC MOMENT IN SPHERE 3 = 3.40010 Fe44: MAGNETIC MOMENT IN SPHERE 4 = 2.80862 Fe5: MAGNETIC MOMENT IN SPHERE 5 = 1.68789 Total: MAGNETIC MOMENT IN CELL = 104.18207 I am not sure whether these results are accurate or not I just want to know am I going correct or not? How to confirm the result of Fe-nano crystal, calculated from wien2k (DFT) ? Sincerely, Dibya Prakash Rai - Assistant Professor Department of Physics Pachhunga University College Mizoram University Aizawl,Mizoram India-796001 - ___ 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
