howto:running_qe_computation
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howto:running_qe_computation [2019/12/23 20:54] – [How to do calculations like Quantum ESPRESSO] oschuett | howto:running_qe_computation [2021/12/08 10:18] (current) – mtaillefumier | ||
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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.1577134498.txt.gz · Last modified: 2020/08/21 10:15 (external edit)