[Wien] [SPAM?] LSDA + U calculation

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[Wien] [SPAM?] LSDA + U calculation

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[Wien] [SPAM?] LSDA + U calculation

There's not much to say, except that this is VERY unlikely to be correct. Am 23.10.2011 06:22, schrieb kangbugy at lycos.co.kr: > Hi, dear userguides. > I calculate the TMO(transition metal oxide). > In experiment, this material has a ferromagnetic(FM) Insulating state. > I got FM metallic state i

[Wien] [SPAM?] LSDA + U calculation

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[Wien] [SPAM?] LSDA + U calculation

a) What result do you get for GGA ? The first thing is to try to reproduce the published calculations. You should have large moments at Cr (2 mB) and smaller negative ones (0.7 uB) on Os. b) Are you sure you entered the structure correctly ? This is a R-spacegroup and WIEN2k requires to ent

[Wien] [SPAM?] LSDA+U calculation with/without SOC of GdSb with U on both d and f orbitals

Dear wien2k users, I am using wien2k 14.2 version to try to reproduce the GdSb calculation in the following paper (see FIG.5 and FIG.6): http://journals.aps.org.proxy.bc.edu/prb/abstract/10.1103/PhysRevB.74.085108 I first did the calculation without SOC (LDA+spin-polarized+U), with the following