Nanosurf Lab

A fireball.in for creation of an fftpot.xsf file with Hartree potential with using a McWEDA functional should look like:

&OPTION
basisfile =     'answer.bas'
lvsfile =       'input.lvs'
kptpreference = 'input.kpts'    ! only gamma point-calculations work at the moment
nstepf     = 1
icluster   = 0     ! 0 for PBC / 1 for cluster calculation
itdse      = 0
iqout      = 1
ifixcharge = 1     ! 0 if you don't have pre-calculated atomic charges in CHARGES
iquench    = -1
&END

&OUTPUT
iwrtxsf = 1   ! print the important file
iwrtden = 1   ! print the important file
&END

&MESH
ifixg0 = 1            ! 
g0     = 0.0,0.0,0.0  ! do not shift the position of atoms in fftpot.xsf with respect to the answer.bas
Ecut = 300.0d0        ! not really necessary, but gives grid sampling approximately 100 pm.
&END

A fireball.in file for calculations with XC on a grid computations:

&OPTION
basisfile     = 'answer.bas'
lvsfile       = 'input.lvs'
kptpreference = 'samplek.kpts'
nstepf     = 1
icluster   = 0      ! 0 for PBC / 1 for cluster calculation
itdse      = 0
iqout      = 1
ifixcharge = 0
dt         = 0.5
iquench    = -1
iks        = 1
imcweda    = 0
idogs      = 0
bmix       = 0.05
&END

&OUTPUT
iwrtxsf = 1   ! print the important file
iwrtden = 1   ! print the important file
&END

&MESH
ifixg0 = 1            ! 
g0     = 0.0,0.0,0.0  ! do not shift the position of atoms in fftpot.xsf with respect to the answer.bas
Ecut = 300.0d0        ! not really necessary, but gives grid sampling approximately 100 pm.
&END