~albertog/siesta/psml-chlocal

Viewing all changes in revision 551.

  • Committer: Alberto Garcia
  • Date: 2017-02-02 15:17:57 UTC
  • Revision ID: albertog@icmab.es-20170202151757-wj7xlzlixl9fb82f
New heuristics. Mostly works, with tighter parameters

For Si, a good combination of parameters is:

      psml.chlocal.build.exp_al 1.012
      psml.chlocal.build.rr1  0.001
      psml.chlocal.build.r0  0.004
      psml.chlocal.build.delta 0.005
      psml.chlocal.build.poly_order_rlin 4

although there could be some improvement.

modified:
  Src/Makefile
  Src/atom.F
  Src/hamann.f90

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