Nanosurf Lab

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

 

&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