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dft_inputs [2016/12/29 16:44]
krejcio
dft_inputs [2017/01/26 14:58] (current)
krejcio
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[[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 ==
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    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 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.+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 by krejcio
 
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