scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
phonopy/example/NaCl
History
Atsushi Togo ded361d0cd Update examples to adopt python 3.x. The change is mainly to make print compatible. 2017-05-05 15:17:21 +09:00
..
BORN Commit version 1.6.3 2012-12-11 17:15:20 +09:00
FORCE_SETS Commit version 1.6.3 2012-12-11 17:15:20 +09:00
NaCl-dynmat.py Update examples to adopt python 3.x. The change is mainly to make print compatible. 2017-05-05 15:17:21 +09:00
NaCl-gv.py Add an API example for NaCl 2016-09-06 14:17:27 +09:00
NaCl-read_write_fc.py Give more details for NaCl example 2016-08-28 12:48:41 +09:00
NaCl-yaml.py Give more details for NaCl example 2016-08-28 12:48:41 +09:00
NaCl.py Update examples to adopt python 3.x. The change is mainly to make print compatible. 2017-05-05 15:17:21 +09:00
POSCAR Commit version 1.6.3 2012-12-11 17:15:20 +09:00
README Give more details for NaCl example 2016-08-28 12:48:41 +09:00
band-pdos.conf Band-DOS plot example 2015-01-04 14:43:09 +09:00
band.conf Give more details for NaCl example 2016-08-28 12:48:41 +09:00
disp.yaml Give more details for NaCl example 2016-08-28 12:48:41 +09:00
pdos.conf Give more details for NaCl example 2016-08-28 12:48:41 +09:00
vasprun.xml-001 Commit version 1.6.3 2012-12-11 17:15:20 +09:00
vasprun.xml-002 Commit version 1.6.3 2012-12-11 17:15:20 +09:00

README 

NaCl example. Details are presented on the phonopy document at http://atztogo.github.io/phonopy/examples.html.

Shortly the usage is shown here, too. FORSE_SETS is obtained by

% phonopy -f vasprun.xml-001 vasprun.xml-002

Band structure is plotted by

% phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0" \
  --band="0.0 0.0 0.0  0.5 0.0 0.0  0.5 0.5 0.0  0.0 0.0 0.0  0.5 0.5 0.5"

PDOS is plotted by:

% phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0" \
  --mesh="15 15 15" --pdos="1, 2" --thm

Both are plotted together by:

% phonopy -p --nac --dim="2 2 2" --pa="0.0 0.5 0.5  0.5 0.0 0.5  0.5 0.5 0.0" \
  --band="0.0 0.0 0.0  0.5 0.0 0.0  0.5 0.5 0.0  0.0 0.0 0.0  0.5 0.5 0.5" \
  --mesh="15 15 15" --pdos="1, 2" --thm

NaCl.py, NaCl-yaml.py, and NaCl-read_write_fc.py are phonopy API examples, which are executed by, e.g.,

% python NaCl.py