dft_inputs
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dft_inputs [2016/12/08 09:06] krejcio |
dft_inputs [2016/12/08 09:23] krejcio |
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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! At least 10 Ǎ of vacuum above a slab geometry has to be used. 15-20 Ă of Vacuum are recommended. Here we show examples how to produce a hartree potential, for couple of DFT codes: | + | Hartree potential that may serve as an input for the PPM can be produced by various DFT codes. A slab calculations are necessary for a creation of the Hartree potential. 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! At least 10 Ǎ of vacuum above a slab geometry has to be used. 15-20 Ă of Vacuum are recommended. Here we show examples how to produce a hartree potential, for couple of DFT codes: |
| == Fireball == | == Fireball == | ||
| Line 35: | Line 35: | ||
| kptpreference = 'samplek.kpts' | kptpreference = 'samplek.kpts' | ||
| nstepf = 1 | nstepf = 1 | ||
| - | icluster = 0 ! 0 for PBC / 1 for cluster calculation | + | icluster = 0 |
| itdse = 0 | itdse = 0 | ||
| iqout = 1 | iqout = 1 | ||
| Line 65: | Line 65: | ||
| == FHI-AIMS == | == FHI-AIMS == | ||
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| + | [[http://aimsclub.fhi-berlin.mpg.de/]] | ||
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| + | Add following sequention into you control.in | ||
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| + | output cube hartree_potential | ||
| + | cube origin lx ly lz | ||
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| + | where lx, ly & lz are shifting the output cube file so the written grid would be at the beginning of the Cartesian system. PPM can now read geometry from a cube file created by FHI-AIMS and shift it according to the shift of the cube cell; however for good run of the PPM calculation at least lz has to be properly specified. l = length of lattice vector / 2 - 0.05; But proper shift is used only, when the lattice vector follows some Cartesian direction. | ||
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dft_inputs.txt · Last modified: 2017/01/26 14:58 (external edit)
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