kohn-sham_grid_calculation
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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 | ||
| Line 21: | Line 21: | ||
| 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> | ||
kohn-sham_grid_calculation.1327310468.txt.gz · Last modified: 2012/01/23 10:21 (external edit)
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