Wien2k
Antiferromagnetic (AFM) calculations (from userguide )
Several considerations are necessary, when you want to perform an AFM calculation. Please have also a look into $WIENROOT/SRC_afminput/afminput_t…
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Magnetic Calculations
Magnetic calculation of Nickel Ni
1- Non magnetic calculation: One atom Ni (0,0,0) fcc non spin-polarized with LDA method: :ENE : *WARNING** TOTAL ENERGY IN Ry = …
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Wien2k
How to run WIEN2k for selected samples
Three test cases are provided in the WIEN2k package. They contain the two starting files case.struct and case.inst and all the output so th…
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Wien mailing list
Discussions in wien mail list
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Antiferromagnetic calculations
WIEN2k-FAQ: Setup of antiferromagnetic calculations?
Setup of antiferromagnetic calculations requires some tricks which will be described below: You need to construct a unit cell which allows for th…
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Wien2k
WIEN2k-FAQ: Construction of supercells
For most (simple) supercells you can start with the regular case.struct file and use the "supercell" program (x supercell) to gener…
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Antiferromagnetic calculations
Antiferromagnetic calculation of NiO (spin-polarized)
The nickel oxide has the NaCl structure with the atomic posotions: Ni (0,0,0) et O (0.5,0,0) and the space group (Fm3m=255) The results of no…
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Magnetic Calculations
Magnetic calculation of Chromide Cr
1- Non magnetic calculation has given the following results: ENE = - 2101.769336 Ry 2- Ferromagnetic calculat:ion has given the foll…
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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