dft_inputs
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Hartree potential that may serve as an input for the PPM can be produced by various DFT codes. Here we show examples, for couple of them:
Fireball
A fireball.in for creation of an fftpot.xsf file with Hartree potential with using a McWEDA functional should look like:
&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
dft_inputs.1481183105.txt.gz · Last modified: 2016/12/08 08:45 (external edit)
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