howto:running_qe_computation
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
howto:running_qe_computation [2019/08/18 13:48] – [Cell relaxation] mtaillefumier | howto:running_qe_computation [2019/08/20 06:17] – [Molecular dynamics] mtaillefumier | ||
---|---|---|---|
Line 454: | Line 454: | ||
</ | </ | ||
- | ===== Cell relaxation | + | ===== 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 | + | |
+ | 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 '' | ||
+ | |||
< | < | ||
& | & | ||
Line 470: | Line 470: | ||
| | ||
| | ||
- | | + | |
| | ||
| | ||
Line 550: | Line 550: | ||
</ | </ | ||
- | you should obtain a file '' | + | you should obtain a file '' |
+ | {{: | ||
howto/running_qe_computation.txt · Last modified: 2021/12/08 10:18 by mtaillefumier