dft_inputs
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dft_inputs [2016/12/08 08:40] krejcio created |
dft_inputs [2016/12/08 08:52] krejcio |
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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: | + | 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: |
| == Fireball == | == Fireball == | ||
| Line 5: | Line 5: | ||
| A fireball.in for creation of an fftpot.xsf file with Hartree potential with using a McWEDA functional should look like: | 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 | ||
dft_inputs.txt ยท Last modified: 2017/01/26 14:58 (external edit)
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