| Name | Date | Size | #Lines | LOC | ||
|---|---|---|---|---|---|---|
| .. | 08-Jul-2021 | - | ||||
| NaCl.in | H A D | 08-Jul-2021 | 799 | 33 | 32 | |
| NaCl.ph-gamma.in | H A D | 08-Jul-2021 | 219 | 14 | 13 | |
| NaCl.ph.in | H A D | 08-Jul-2021 | 249 | 16 | 15 | |
| README | H A D | 08-Jul-2021 | 2.3 KiB | 50 | 31 | |
| q2r.in | H A D | 08-Jul-2021 | 64 | 4 | 3 |
README
1This is an NaCl example of parsing q2r.x output for creating phonopy readable force constants file. 2 3NaCl.dyn* and NaCl.fc are found in output888.tar.lzma. 4 5How to run QE codes 6--------------------- 7 8% mpirun -np 16 /home/togo/espresso/bin/pw.x -in NaCl.in|tee NaCl.out 9% mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph.in|tee NaCl.ph.out 10% mpirun -np 16 /home/togo/espresso/bin/ph.x -in NaCl.ph-gamma.in|tee NaCl.ph-gamma.out 11 12NaCl.dyn1 contains dielectric constant and Born effective charges. With this running q2r.x, force constants are corrected, but phonopy needs uncorrected force constants. So replace NaCl.dyn1 by NaCl.dyn calculated by NaCl.ph-gamma.in, though manually removing dielectric constant and Born effective charges from NaCl.dyn1 seems working. 13 14% cp NaCl.dyn1 NaCl.dyn1.bak 15% cp NaCl.dyn NaCl.dyn1 16% mpirun -np 16 /home/togo/espresso/bin/q2r.x -in q2r.in|tee q2r.out 17 18By this, NaCl.fc is created. 19 20How to run phonopy q2r.x output parser 21--------------------------------------- 22 23% python make_fc_q2r.py NaCl.in NaCl.fc 24 25About make_fc_q2r.py, see https://phonopy.github.io/phonopy/qe.html. 26 27% phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --readfc --fc-symmetry --readfc-format=hdf5 28 29How to obtain BORN 30------------------- 31 32% cp NaCl.dyn1.bak NaCl.dyn1 33% mpirun -np 16 /home/togo/espresso/bin/q2r.x -in q2r.in|tee q2r.out 34% cp NaCl.dyn NaCl.dyn1 35 36NaCl.fc is created. The force constants in this NaCl.fc is not usable for phonopy if dielectric constants and Born effective charges are contained. This is because this force constants are partially corrected by QE's implemented NAC method. Phonopy needs uncorrected force constants. 37 38% python make_born_q2r.py NaCl.in NaCl.fc > BORN 39 40BORN is obtained as follows: 41 42default 43 2.47441330 0.00000000 0.00000000 0.00000000 2.47441330 0.00000000 0.00000000 0.00000000 2.47441330 44 1.10071230 0.00000000 0.00000000 0.00000000 1.10071230 0.00000000 0.00000000 0.00000000 1.10071230 45 -1.10071230 0.00000000 0.00000000 0.00000000 -1.10071230 0.00000000 0.00000000 0.00000000 -1.10071230 46 47About make_born_q2r.py, see https://phonopy.github.io/phonopy/qe.html. 48 49% phonopy --qe -c NaCl.in --dim="8 8 8" --band="0 0 0 1/2 0 0 1/2 1/2 0 0 0 0 1/2 1/2 1/2" --readfc --fc-symmetry --readfc-format=hdf5 --nac 50