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  • Committer: Nick Papior
  • Date: 2018-11-09 09:36:46 UTC
  • mfrom: (560.1.476 4.1)
  • Revision ID: nickpapior@gmail.com-20181109093646-b9rx59dx9vyjict2
Merged r1024-1036, GR-pulay, OMM-reuse and test updates

Fixed GR-pulay, OMM-psi reuse.

Updated all tests from 4.1 and fixed input options for nearly
all tests.

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Lines of Context:
Tests/nanotube-c-5-0/nanotube-c-5-0.fdf
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LongOutput   true
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# SCF options
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MaxSCFIterations      100       # Maximum number of SCF iter
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DM.NumberPulay         3            # One Pulay every 5 iter
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DM.MixingWeight       0.15          # New DM amount for next SCF cycle
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DM.Tolerance          5.d-4         # Tolerance in maximum difference