kohn-sham_grid_calculation
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kohn-sham_grid_calculation [2012/01/23 10:22] prokop |
kohn-sham_grid_calculation [2016/11/24 15:25] |
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| - | to run grid calcualtin it is necessary to put basis functions (.wf*) into ./Fdata/basis | ||
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| - | then switch on iks=1, and off imcweda = 0, idogs = 0, as shown in following firebal.in example | ||
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| - | <code> | ||
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| - | &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 | ||
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| - | iks = 1 | ||
| - | imcweda = 0 | ||
| - | idogs = 0 | ||
| - | &END | ||
| - | </code> | ||
kohn-sham_grid_calculation.txt ยท Last modified: 2016/11/24 15:25 (external edit)
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