dft_inputs
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dft_inputs [2016/12/08 08:47] 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. 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. 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 | ||
| basisfile = 'answer.bas' | basisfile = 'answer.bas' | ||
| lvsfile = 'input.lvs' | lvsfile = 'input.lvs' | ||
| - | kptpreference = 'input.kpts' ! only gamma point-calculations work at the moment | + | kptpreference = 'input.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 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 57: | Line 57: | ||
| Ecut = 300.0d0 ! not really necessary, but gives grid sampling approximately 100 pm. | Ecut = 300.0d0 ! not really necessary, but gives grid sampling approximately 100 pm. | ||
| &END | &END | ||
| + | |||
| + | == VASP == | ||
| + | |||
| + | [[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]] | ||
| + | |||
| + | == 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.1481183268.txt.gz · Last modified: 2016/12/08 08:47 (external edit)
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