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cu_bulk_structure_optimization [2015/05/28 23:57]
krejcio
cu_bulk_structure_optimization [2015/05/29 00:28] (current)
krejcio
Line 117: Line 117:
  &OPTION   &OPTION
  basisfile = Cu_bulk.bas   basisfile = Cu_bulk.bas
-  lvsfile = Cu_bulk2.lvsĀ +  lvsfile = Cu_bulk.lvsĀ 
-  kptpreference = Cu_bulk2.kpts+  kptpreference = Cu_bulk.kpts
  nstepf = 1   nstepf = 1
  rescal = AAA   rescal = AAA
 
cu_bulk_structure_optimization.txt · Last modified: 2015/05/29 00:28 by krejcio
 
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