Nanosurf Lab

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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 [/code]