howto:running_qe_computation
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howto:running_qe_computation [2019/08/18 13:48] – [Cell relaxation] mtaillefumier | howto:running_qe_computation [2019/09/02 07:55] – mtaillefumier | ||
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&system | &system | ||
- | ibrav=0, celldm(1)=1, | + | ibrav=0, celldm(1)=1, |
- | ecutrho = 300, occupations = ' | + | ecutrho = 400, occupations = ' |
smearing = ' | smearing = ' | ||
nat=8 ntyp=2 | nat=8 ntyp=2 | ||
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^ QE input ^ CP2K input ^ | ^ QE input ^ CP2K input ^ | ||
|< | |< | ||
- | ecutwfc=30 | + | ecutwfc=25 |
- | ecutrho = 300 | + | ecutrho = 400 |
</ | </ | ||
& | & | ||
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&END PARAMETERS | &END PARAMETERS | ||
&END PW_DFT | &END PW_DFT | ||
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</ | </ | ||
- | ===== Cell relaxation | + | ===== Molecular dynamics |
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- | Quantum expresso supports many types of calculations that cp2k supports natively. For instance, it is possible to do molecular dynamics in cp2k with the sirius backend, something that QE can do as well. To do this, we can start from the previous cp2k input file for Si7Ge and add a small section for setting the parameters relevant for the molecular dynamics | + | |
+ | Quantum expresso supports many types of calculations that cp2k supports natively. For instance, it is possible to do molecular dynamics in cp2k with the sirius backend, something that QE can do as well. To do this, we can start from the previous cp2k input file for Si7Ge and add a small section for setting the parameters relevant for the molecular dynamics. The '' | ||
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< | < | ||
& | & | ||
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</ | </ | ||
- | you should obtain a file '' | + | you should obtain a file '' |
+ | {{: | ||
howto/running_qe_computation.txt · Last modified: 2021/12/08 10:18 by mtaillefumier