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Ab initio Calculations Using Wien2k Code

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[Wien] Problems with FM+U+SOC Wien mailing list

[Wien] Problems with FM+U+SOC

Abderrahmane REGGAD 22:38:00

pluto Fri, 24 Jul 2020 09:04:23 -0700 Dear All, I am trying to calculate a simple 4f compound with GGA+U, ferromagnetic exchange (FM) and SO…

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How to calculate the electronic properties with LDA, LDA+U and LDA+U+SO methods in terminal Wien2k

How to calculate the electronic properties with LDA, LDA+U and LDA+U+SO methods in terminal

Physics teacher 22:32:00

L(S)DA method: Band Structure  copy case.klist_band (case= hcp,fcc,bcc,sc) copy case.insp and enter the value of  Efermi in case.scf2 ve…

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[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation Wien mailing list

[Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

Physics teacher 20:00:00

Bin Shao   Thu, 21 Jan 2016 00:30:34 -0800 Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results wi…

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LDA+U+SO: NiO: NaCl structure, A-type AFM along [111] Spin-Orbit Calculations

LDA+U+SO: NiO: NaCl structure, A-type AFM along [111]

Physics teacher 22:03:00

  R-cell: 5.605236 5.605236 27.459934 bohr   3 non-equivalent atoms: Ni1 (0,0,0), Ni2 (0.5,0.5,0.5), O ±(.25,.25,.25) (“add 2nd posit…

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