Re: [Wien] not reproducing MM in Cr

2015-10-09 Thread Fecher, Gerhard
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

[Wien] not reproducing MM in Cr

2015-10-09 Thread Dr. K. C. Bhamu
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

Re: [Wien] not reproducing MM in Cr

2015-10-09 Thread Lyudmila Dobysheva
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

Re: [Wien] not reproducing MM in Cr

2015-10-09 Thread Dr. K. C. Bhamu
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