[Wien] Questions about Mini with LSDA+SO

arrinas arrinas at gmail.com
Thu Nov 29 03:31:47 CET 2012


Dear Pro. Blaha and wien users,
         Greetings.
         During running mini with LSDA+SO on BaIrO3(with WIEN2k_11.1), I find the total forces are extremely large.It looks like:
       ===================================================== 
        grep :FOR004 30*.scf_mini
        :FOR004: 4.ATOM 190.026547 58.454500 180.812500 0.000000 total forces
        :FOR004: 4.ATOM 166.605871 34.590500 162.975500 0.000000 total forces
        :FOR004: 4.ATOM 87.067532 17.334500 85.324500 0.000000 total forces
       =====================================================
         So I'm wondering if wien2k could perform mini with LSDA+SO, i.e are such calculations reliable?
         

         Best regards.



Bo Wan
Laboratory of Solid State Microstructure, Nanjing University
China
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