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kohn-sham_grid_calculation [2012/01/23 10:21]
prokop
kohn-sham_grid_calculation [2016/11/24 15:25]
prokop
Line 1: Line 1:
-to run grid calcualtin it is necessary to put basis functions (.wf*) into ./Fdata/Basis+to run grid calcualtin it is necessary to put basis functions (.wf*) into ./Fdata/basis
  
  
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 imcweda = 0 imcweda = 0
 idogs = 0 idogs = 0
 +&END
 +
 +&MESH
 +ifixg0 = 1              # this will fix origin of grid
 +g0     = 0.0,​0.0,​0.0 ​   # in this position
 &END &END
 </​code>​ </​code>​
kohn-sham_grid_calculation.txt ยท Last modified: 2016/11/24 15:25 (external edit)