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kohn-sham_grid_calculation [2012/01/23 10:21] prokop |
kohn-sham_grid_calculation [2016/11/24 15:25] (current) |
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- | 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 |
then switch on iks=1, and off imcweda = 0, idogs = 0, as shown in following firebal.in example | then switch on iks=1, and off imcweda = 0, idogs = 0, as shown in following firebal.in example | ||
- | [code] | + | <code> |
&OPTION | &OPTION | ||
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idogs = 0 | idogs = 0 | ||
&END | &END | ||
- | [/code] | + | |
+ | &MESH | ||
+ | ifixg0 = 1 # this will fix origin of grid | ||
+ | g0 = 0.0,0.0,0.0 # in this position | ||
+ | &END | ||
+ | </code> |