howto:running_qe_computation
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howto:running_qe_computation [2019/09/02 08:19] – [lattice and unit cell description] mtaillefumier | howto:running_qe_computation [2021/12/08 10:18] (current) – mtaillefumier | ||
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+ | ====== How to run calculations like Quantum ESPRESSO ====== | ||
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===== Introduction ===== | ===== Introduction ===== | ||
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An other popular program for plane wave DFT is [[http:// | An other popular program for plane wave DFT is [[http:// | ||
SIRIUS. We will consider the simple case of silicium doped with germanium and | SIRIUS. We will consider the simple case of silicium doped with germanium and | ||
- | show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https:// | + | show how to convert a QE input file to cp2k input file. Files for this tutorial can be found [[https:// |
=== Word of caution with the pseudo-potential files === | === Word of caution with the pseudo-potential files === | ||
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for cp2k input file. Note the presence of the keyword '' | for cp2k input file. Note the presence of the keyword '' | ||
which indicates that cp2k should treat the coordinates as given in the lattice | which indicates that cp2k should treat the coordinates as given in the lattice | ||
- | basis. Putting these two sections together, we have | + | basis. **The coordinates do not have to be given in the lattice basis, any format supported by cp2k will work**. Putting these two sections together, we have |
< | < | ||
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^ QE keyword ^ CP2K (SIRIUS) keyword | ^ QE keyword ^ CP2K (SIRIUS) keyword | ||
| nspins = 1, 2 | NUM_MAG_DIMS = 0, 1 | PW_DFT/ | | nspins = 1, 2 | NUM_MAG_DIMS = 0, 1 | PW_DFT/ | ||
- | | nocolin = true | NUM_MAG_DIMS = 2 | PW_DFT/ | + | | nocolin = true | NUM_MAG_DIMS = 3 | PW_DFT/ |
| electron_maxstep | NUM_DFT_ITER | PW_DFT/ | | electron_maxstep | NUM_DFT_ITER | PW_DFT/ | ||
| mixing_beta | beta| PW_DFT/ | | mixing_beta | beta| PW_DFT/ |
howto/running_qe_computation.1567412341.txt.gz · Last modified: 2020/08/21 10:15 (external edit)