howto:running_qe_computation
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howto:running_qe_computation [2019/08/13 12:48] – [lattice and unit cell description] mtaillefumier | howto:running_qe_computation [2019/08/20 06:17] – [Molecular dynamics] mtaillefumier | ||
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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 === | ||
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 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 '' | ||
+ | |||
< | < | ||
& | & | ||
Line 519: | Line 470: | ||
| | ||
| | ||
- | | + | |
| | ||
| | ||
Line 581: | Line 532: | ||
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