[Wien] Convergence Problem

ritabrata bhowmick rito at rcais.res.in
Mon Jan 19 12:43:06 CET 2009


Dear Wien users,
                             I am performing phonon calculations of B13C2  with 2x2x2 supercell. After init_phonon_lapw  with RMT 1.25 (maximum possible), RMTkmax 5.50 , k points 1 and mixing factor 0.05(BROYD scheme). It converged with -fc 1.0 but  I am facing convergence problem with -fc 0.1.  Default mixing factor is 0.4. I tested the same with mixing factor 0.1 with BROYD and PRATT scheme separately but the result was same. I am waiting for your suggestions.

                                                                                                  Ritabrata 



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