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Hartree potential that may serve as an input for the PPM can be produced by various DFT codes. The calculated system should be in the lower part of the unit cell, but z coordinates of the top-most layer has to be above zero! Here we show examples how to produce a hartree, for couple of DFT codes:
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