User Tools

Site Tools


kohn-sham_grid_calculation

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
kohn-sham_grid_calculation [2016/11/24 15:25]
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
  
 +
 +then switch on iks=1, and off imcweda = 0, idogs = 0, as shown in following firebal.in example ​
 +
 +<​code> ​
 +
 +&OPTION
 +basisfile = answer.bas ​
 +lvsfile = cel.lvs
 +icluster = 0
 +nstepf = 1
 +sigmatol = 0.0000000001
 +max_scf_iterations = 100
 +dt = 0.5
 +iqout = 0
 +ifixcharge = 0
 +
 +iks = 1
 +imcweda = 0
 +idogs = 0
 +&END
 +
 +&MESH
 +ifixg0 = 1              # this will fix origin of grid
 +g0     = 0.0,​0.0,​0.0 ​   # in this position
 +&END
 +</​code>​
kohn-sham_grid_calculation.txt ยท Last modified: 2016/11/24 15:25 (external edit)