" open core" treatment of 4(5)f electrons The whole procedure is used to overcome the shortcommings of LDA, which will always put…
Read moreSeveral considerations are necessary, when you want to perform an AFM calculation. Please have also a look into $WIENROOT/SRC_afminput/afminput_t…
Read more1- Non magnetic calculation: One atom Ni (0,0,0) fcc non spin-polarized with LDA method: :ENE : *WARNING** TOTAL ENERGY IN Ry = …
Read moreThree 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…
Read morehttps://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Read moreSetup of antiferromagnetic calculations requires some tricks which will be described below: You need to construct a unit cell which allows for th…
Read moreFor most (simple) supercells you can start with the regular case.struct file and use the "supercell" program (x supercell) to gener…
Read moreThe 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…
Read more1- Non magnetic calculation has given the following results: ENE = - 2101.769336 Ry 2- Ferromagnetic calculat:ion has given the foll…
Read moreHello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
Learn More →