dft_inputs
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision Next revision | Previous revision | ||
|
dft_inputs [2016/12/08 08:47] krejcio |
dft_inputs [2017/01/26 14:58] |
||
|---|---|---|---|
| Line 1: | Line 1: | ||
| - | 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: | ||
| - | == 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' ! only gamma point-calculations work at the moment | ||
| - | nstepf = 1 | ||
| - | icluster = 0 ! 0 for PBC / 1 for cluster calculation | ||
| - | 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 ! 0 for PBC / 1 for cluster calculation | ||
| - | 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 | ||
dft_inputs.txt ยท Last modified: 2017/01/26 14:58 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
