Solids
01187 Dresden
Von: wien-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu
[kcbham...@gmail.com]
Gesendet: Freitag, 9. Oktober 2015 11:42
An: A Mailing list for WIEN2k users
Betreff: [Wien] not reproducing
Dear Prof Blaha and others
I tried to reproduce MMI001 in case of AFM calculation using Cr atom
example but I could not reproduced it.
What I followed is
initialized with: spin defined in Case.inst as up and down: 5000k points,
shift in k mesh, sp calculation-yes, AFM calculation-No. Then
09.10.2015 12:42, Dr. K. C. Bhamu wrote:
For AFM calculation:
MMI001: 1.22743
If you do a GGA calculation you obtain for Cr more than one (but good
lattice parameters), in LDA calculation you obtain around 0.4 (but
lattice parameters a bit farther from experiment).
Best wishes
Lyudmila
ohannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [
> kcbham...@gmai
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