kohn-sham_grid_calculation
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kohn-sham_grid_calculation [2012/01/23 10:20] prokop created |
kohn-sham_grid_calculation [2012/01/23 10:22] prokop |
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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 | ||
| basisfile = answer.bas | basisfile = answer.bas | ||
| Line 20: | Line 21: | ||
| idogs = 0 | idogs = 0 | ||
| &END | &END | ||
| - | [/code] | + | </code> |
kohn-sham_grid_calculation.txt · Last modified: 2016/11/24 15:25 (external edit)
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