dft_inputs
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dft_inputs [2016/12/08 09:06] krejcio |
dft_inputs [2017/01/26 14:58] (current) |
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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 == | ||
| - | 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 | &OPTION | ||
| Line 28: | Line 28: | ||
| &END | &END | ||
| - | A fireball.in file for calculations with XC on a grid computations: | + | A __fireball.in__ file for calculations with XC on a grid computations: |
| &OPTION | &OPTION | ||
| 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 62: | Line 62: | ||
| [[http://www.vasp.at/]] | [[http://www.vasp.at/]] | ||
| - | A LOCPOT file containing the Hartree potential is produced during standart VASP run. One just have to care about a dipole correction (if necessary). The LOCPOT file has to be convert into an *.xsf file, eg. via [[http://theory.chm.tu-dresden.de/~jk/software.html]] | + | A __LOCPOT__ file containing the Hartree potential is produced during standart //VASP// run. One just have to care about a dipole correction (if necessary). The __LOCPOT__ file has to be convert into an *.xsf file, eg. via [[http://theory.chm.tu-dresden.de/~jk/software.html]] |
| == FHI-AIMS == | == FHI-AIMS == | ||
| + | |||
| + | |||
| + | [[http://aimsclub.fhi-berlin.mpg.de/]] | ||
| + | |||
| + | Add following sequention into your __control.in__ file: | ||
| + | |||
| + | output cube hartree_potential | ||
| + | cube origin lx ly lz | ||
| + | |||
| + | 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. | ||
| + | |||
dft_inputs.1481184377.txt.gz · Last modified: 2016/12/08 09:06 (external edit)
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