dft_inputs
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dft_inputs [2016/12/08 09:20] krejcio |
dft_inputs [2016/12/29 16:44] krejcio |
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| == 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 == | ||
| Line 69: | Line 69: | ||
| [[http://aimsclub.fhi-berlin.mpg.de/]] | [[http://aimsclub.fhi-berlin.mpg.de/]] | ||
| - | Add following sequention into you control.in | + | Add following sequention into your __control.in__ file: |
| output cube hartree_potential | output cube hartree_potential | ||
| cube origin lx ly lz | 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 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. | + | 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.txt ยท Last modified: 2017/01/26 14:58 (external edit)
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