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kohn-sham_grid_calculation [2016/11/24 15:25] |
kohn-sham_grid_calculation [2016/11/24 15:25] prokop |
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+ | 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> |