[Wien] Non-Collinear Magnetism & Wien2k

Jerry Bettis jerrybettisjr at gmail.com
Tue Aug 21 22:35:53 CEST 2012


Questions 1) When setting up a non-collinear calculation there is no need
to distinguish up and down spin magnetic ions. Therefore, like magnetic
ions share identical election configurations in case.inst. In the
file case.inncm the relative arrangement of a pair spins are designated. Is
this statement true?

Question 2) The program LSTART requires the file case.inst. The program
DSTART requires the files case.in0, case.in1, and case.in2. After obtaining
all the inputs files required for a successful non-collinear calculation
can I use these "Start-up files" as a starting point for calculations which
differ only by the relative arrangement of magnetic ions in the case.inncm

Of course I would re-run ncmsymmtry for calculations with different
case.inncm files. Ultimately, I am investigating the energy differences
between magnetic structures with identical chemical unit cells. I would
like to know if this type of logic is reasonable.

Jerry L. Bettis, Jr.
PhD Candidate
NCSU Chemistry Department
2620 Yarbrough Drive
Raleigh, NC  27695

“Somewhere, out beyond all ideas of right and wrong-doing there is a field
- I’ll meet you there” - Rumi
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