howto:running_qe_computation
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howto:running_qe_computation [2019/08/13 12:50] – mtaillefumier | howto:running_qe_computation [2019/08/19 11:44] – [Molecular dynamics] mtaillefumier | ||
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</ | </ | ||
- | ===== Cell relaxation | + | ===== Molecular dynamics |
- | + | ||
- | Quantum expresso supports many types of calculations that cp2k supports natively. For instance, it is possible to do cell relaxation in cp2k with the sirius backend, something that QE can do as well. The following QE input file | + | |
- | < | + | |
- | & | + | |
- | calculation=' | + | |
- | restart_mode=' | + | |
- | pseudo_dir = ' | + | |
- | outdir=' | + | |
- | prefix = ' | + | |
- | tstress = false, | + | |
- | tprnfor = false, | + | |
- | verbosity = ' | + | |
- | wf_collect = false | + | |
- | / | + | |
- | & | + | |
- | ibrav=0, celldm(1)=1, | + | |
- | occupations = ' | + | |
- | nat=8 ntyp=2 | + | |
- | / | + | |
- | & | + | |
- | conv_thr = 1.0d-11, | + | |
- | mixing_beta = 0.7, | + | |
- | electron_maxstep = 100 | + | |
- | / | + | |
- | &IONS | + | |
- | ion_dynamics=' | + | |
- | / | + | |
- | &CELL | + | |
- | cell_dynamics=' | + | |
- | / | + | |
- | ATOMIC_SPECIES | + | |
- | Ge 0.0 ge_lda_v1.uspp.F.UPF | + | |
- | Si 0.0 si_lda_v1.uspp.F.UPF | + | |
- | CELL_PARAMETERS | + | |
- | | + | |
- | 0.00000000 | + | |
- | 0.00000000 | + | |
- | ATOMIC_POSITIONS (crystal) | + | |
- | Ge 0.00000000 | + | |
- | Si 0.00000000 | + | |
- | Si 0.50000000 | + | |
- | Si 0.50000000 | + | |
- | Si 0.75000000 | + | |
- | Si 0.75000000 | + | |
- | Si 0.25000000 | + | |
- | Si 0.25000000 | + | |
- | K_POINTS (automatic) | + | |
- | 2 2 2 0 0 0 | + | |
- | </ | + | |
- | + | ||
- | describes the computation of the cell relaxation for Si7Ge for instance. The cp2k input file for the sirius backend will look like | + | |
+ | 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 symmetry parameter **should be off** during molecular dynamics configurations. | ||
+ | |||
< | < | ||
& | & | ||
Line 519: | Line 470: | ||
| | ||
| | ||
- | | + | |
| | ||
| | ||
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OPTIMIZER LBFGS | OPTIMIZER LBFGS | ||
& | & | ||
+ | & | ||
+ | ENSEMBLE NVE | ||
+ | TIMESTEP 0.1 | ||
+ | STEPS 125 | ||
+ | TEMPERATURE 300.0 | ||
+ | & | ||
&END MOTION | &END MOTION | ||
&GLOBAL | &GLOBAL | ||
PROJECT Si7Ge | PROJECT Si7Ge | ||
PRINT_LEVEL MEDIUM | PRINT_LEVEL MEDIUM | ||
- | RUN_TYPE | + | RUN_TYPE |
&END GLOBAL | &END GLOBAL | ||
</ | </ | ||
Line 593: | 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