dft_inputs
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dft_inputs [2016/12/08 09:20] krejcio |
dft_inputs [2016/12/08 09:23] krejcio |
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| 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 74: | Line 74: | ||
| 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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