dft_inputs
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dft_inputs [2017/01/26 14:58] |
dft_inputs [2017/01/26 14:58] krejcio |
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| + | 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 == | ||
| + | |||
| + | 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' | ||
| + | nstepf = 1 | ||
| + | icluster = 0 | ||
| + | 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 | ||
| + | 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 | ||
| + | |||
| + | == 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.txt · Last modified: 2017/01/26 14:58 (external edit)
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