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..08-Jul-2021-

READMEH A D08-Jul-2021794 2114

Si.inH A D08-Jul-20211 KiB3534

disp.yamlH A D08-Jul-20216.1 KiB141140

supercell-001.outH A D08-Jul-202163.3 KiB1,158979

README

1This is an example of QE-PW interface.
2
3To create supercells with displacements:
4
5% phonopy --qe -c Si.in -d --dim="2 2 2"
6
7A perfect 2x2x2 supercell (supercell.in) and one 2x2x2 supercells
8(supercell-xxx.in) of the conventional unit cell written in Si.in are
9created. In addition, disp.yaml file is created. After force
10calculation with the crystal structure in supercell-001.in, it is
11needed to create FORCE_SETS file by
12
13% phonopy --qe -f supercell-001.out
14
15Here .out file is the output of the PW calculation and is
16supposed to contain the forces on atoms calculated by PW. The
17disp.yaml file has to be put in the current directory. Now you can run
18phonon calculation, e.g.,
19
20% phonopy --qe -c Si.in -p --dim="2 2 2" --pa="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --band="1/2 1/2 1/2 0 0 0 1/2 0 1/2"
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