Examples

Example files are stored in the example directory of distributed source package that can be downloaded at https://pypi.python.org/pypi/phonopy .

Si

FORCE_SETS file creation for VASP

For the other calculators such as PWscf, ABINIT, etc, the way to create FORCE_SETS is found following Interfaces to calculators.

% phonopy -f vasprun.xml
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/

                                     0.9.4
counter (file index): 1 (1)

FORCE_SETS has been created.
                 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|

where vasprun.xml is the VASP output.

DOS

% phonopy -p mesh.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/

                                     0.9.4
Mesh sampling mode
Settings:
  Sampling mesh:  [31 31 31]
  Supercell:  [2 2 2]
Spacegroup:  Fd -3 m (227)
Number of irreducible q-points:  816
...

Si-DOS

Thermal properties

% phonopy -t -p mesh.conf

        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/

                                     0.9.4
Mesh sampling mode
Settings:
  Sampling mesh:  [31 31 31]
  Supercell:  [2 2 2]
Spacegroup:  Fd -3 m (227)
Number of irreducible q-points:  816
#      T [K]      F [kJ/mol]    S [J/K/mol]  C_v [J/K/mol]
       0.000      11.7110491      0.0000000      0.0000000
      10.000      11.7110005      0.0207133      0.0652014
      20.000      11.7101707      0.1826665      0.5801980
      30.000      11.7063149      0.6494417      1.9566658
      40.000      11.6959681      1.4755146      3.9391312
      50.000      11.6758627      2.5838025      6.0729958
      60.000      11.6436850      3.8753235      8.1398560
      70.000      11.5979859      5.2789839     10.1081936
      80.000      11.5378707      6.7536680     12.0151390
      90.000      11.4627491      8.2777066     13.8988294
     100.000      11.3721917      9.8393077     15.7763729
...

Si-props

NaCl

Band structure

% phonopy -p band.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/

                                     0.9.1.4
Band structure mode
Settings:
  Supercell:  [2 2 2]
  Primitive axis:
     [ 0.   0.5  0.5]
     [ 0.5  0.   0.5]
     [ 0.5  0.5  0. ]
Spacegroup:  Fm -3 m (225)
Paths in reciprocal reduced coordinates:
[ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
[ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
[ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
[ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
...

NaCl-band

Band structure with non-analytical term correction

This requires to prepare BORN file.

% phonopy -p --nac band.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.13.0

Python version 2.7.14
Spglib version 1.10.3
Band structure mode
Settings:
  Non-analytical term correction (NAC): on
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Reciprocal space paths in reduced coordinates:
[ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
[ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
[ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
[ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
  G-cutoff distance:  1.16
  Number of G-points: 307
  Lambda:   0.19
...

NaCl-band-NAC

PDOS

% phonopy -p pdos.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.13.0

Python version 2.7.14
Spglib version 1.10.3
Mesh sampling mode
Settings:
  Sampling mesh: [41 41 41]
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
...

NaCl-PDOS

With non-analytical term correction, the PDOS may not change very much because it mainly affects phonon modes in the reciprocal region close to \(\Gamma\) point.

% phonopy --nac -p pdos.conf
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.13.0

Python version 2.7.14
Spglib version 1.10.3
Mesh sampling mode
Settings:
  Non-analytical term correction (NAC): on
  Sampling mesh: [41 41 41]
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
  G-cutoff distance:  1.16
  Number of G-points: 307
  Lambda:   0.19
...

NaCl-PDOS-nac

The above examples use a smearing method to calculate DOS. A linear tetrahedron method can be also chosen. The obtained DOS shows sharper profile than that given by the smearing method.

% phonopy pdos.conf --nac --thm -p
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.13.0

Python version 2.7.14
Spglib version 1.10.3
Mesh sampling mode
Settings:
  Non-analytical term correction (NAC): on
  Sampling mesh: [41 41 41]
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
  G-cutoff distance:  1.16
  Number of G-points: 307
  Lambda:   0.19
...

NaCl-PDOS-thm-nac

Plot band structure and DOS at once

Band structure and DOS or PDOS can be plotted on one figure together by

% phonopy band-pdos.conf --nac  --thm -p
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                      1.13.0

Python version 2.7.14
Spglib version 1.10.3
Band structure and mesh sampling mode
Settings:
  Non-analytical term correction (NAC): on
  Sampling mesh: [41 41 41]
  Supercell: [2 2 2]
  Primitive axis:
    [ 0.   0.5  0.5]
    [ 0.5  0.   0.5]
    [ 0.5  0.5  0. ]
Spacegroup: Fm-3m (225)
Computing force constants...
max drift of force constants: 0.040159 (zz) 0.000009 (zz)
Reciprocal space paths in reduced coordinates:
[ 0.00  0.00  0.00] --> [ 0.50  0.00  0.00]
[ 0.50  0.00  0.00] --> [ 0.50  0.50  0.00]
[ 0.50  0.50  0.00] --> [-0.00 -0.00  0.00]
[ 0.00  0.00  0.00] --> [ 0.50  0.50  0.50]
NAC by Gonze et al., PRB 50, 13035(R) (1994), PRB 55, 10355 (1997):
  G-cutoff distance:  1.16
  Number of G-points: 307
  Lambda:   0.19
Number of q-points on sampling mesh: 68921
Calculating phonons on sampling mesh...
...

NaCl-band-PDOS-NAC

MgB2 characters of ireducible representations

% phonopy -f vasprun.xml-{001,002}
% phonopy --dim="3 3 2" --irreps="0 0 0"
        _
  _ __ | |__   ___  _ __   ___   _ __  _   _
 | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
 | |_) | | | | (_) | | | | (_) || |_) | |_| |
 | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
 |_|                            |_|    |___/
                                     1.11.10

Python version 3.6.0
Spglib version 1.9.9
Ir-representation mode
Settings:
  Supercell: [3 3 2]
Spacegroup: P6/mmm (191)
Computing force constants...

-------------------------------
  Irreducible representations
-------------------------------
q-point: [ 0.  0.  0.]
Point group: 6/mmm

Original rotation matrices:

     1         2         3         4         5         6
 --------  --------  --------  --------  --------  --------
  1  0  0  -1  0  0   1 -1  0  -1  1  0   0 -1  0   0  1  0
  0  1  0   0 -1  0   1  0  0  -1  0  0   1 -1  0  -1  1  0
  0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1

     7         8         9        10        11        12
 --------  --------  --------  --------  --------  --------
 -1  0  0   1  0  0  -1  1  0   1 -1  0   0  1  0   0 -1  0
  0 -1  0   0  1  0  -1  0  0   1  0  0  -1  1  0   1 -1  0
  0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1

    13        14        15        16        17        18
 --------  --------  --------  --------  --------  --------
  0 -1  0   0  1  0  -1  0  0   1  0  0  -1  1  0   1 -1  0
 -1  0  0   1  0  0  -1  1  0   1 -1  0   0  1  0   0 -1  0
  0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1

    19        20        21        22        23        24
 --------  --------  --------  --------  --------  --------
  0  1  0   0 -1  0   1  0  0  -1  0  0   1 -1  0  -1  1  0
  1  0  0  -1  0  0   1 -1  0  -1  1  0   0 -1  0   0  1  0
  0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1

Transformation matrix:

 1.000  0.000  0.000
 0.000  1.000  0.000
 0.000  0.000  1.000

Rotation matrices by transformation matrix:

     E         i        C6        S3        C3        S6
 --------  --------  --------  --------  --------  --------
  1  0  0  -1  0  0   1 -1  0  -1  1  0   0 -1  0   0  1  0
  0  1  0   0 -1  0   1  0  0  -1  0  0   1 -1  0  -1  1  0
  0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1

    C2        sgh       C3        S6        C6        S3
 --------  --------  --------  --------  --------  --------
 -1  0  0   1  0  0  -1  1  0   1 -1  0   0  1  0   0 -1  0
  0 -1  0   0  1  0  -1  0  0   1  0  0  -1  1  0   1 -1  0
  0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1

    C2'       sgd      C2''       sgv       C2'       sgd
 --------  --------  --------  --------  --------  --------
  0 -1  0   0  1  0  -1  0  0   1  0  0  -1  1  0   1 -1  0
 -1  0  0   1  0  0  -1  1  0   1 -1  0   0  1  0   0 -1  0
  0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1

   C2''       sgv       C2'       sgd      C2''       sgv
 --------  --------  --------  --------  --------  --------
  0  1  0   0 -1  0   1  0  0  -1  0  0   1 -1  0  -1  1  0
  1  0  0  -1  0  0   1 -1  0  -1  1  0   0 -1  0   0  1  0
  0  0 -1   0  0  1   0  0 -1   0  0  1   0  0 -1   0  0  1

Character table:

  1 (  -0.019): A2u
    ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0)
    ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0)
    ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0)
    ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0)

  2 (   0.004): E1u
    ( 2,   0.0) ( 2, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1,   0.0)
    ( 2, 180.0) ( 2,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0) ( 1, 180.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)

  4 (   9.953): E1u
    ( 2,   0.0) ( 2, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1,   0.0)
    ( 2, 180.0) ( 2,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0) ( 1, 180.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)

  6 (  11.982): A2u
    ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0)
    ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0)
    ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0)
    ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0) ( 1, 180.0) ( 1,   0.0)

  7 (  17.269): E2g
    ( 2,   0.0) ( 2,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0)
    ( 2,   0.0) ( 2,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0) ( 1, 180.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)
    ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0) ( 0,   0.0)

  9 (  20.565): B2g
    ( 1,   0.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0)
    ( 1, 180.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0)
    ( 1, 180.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0)
    ( 1,   0.0) ( 1,   0.0) ( 1, 180.0) ( 1, 180.0) ( 1,   0.0) ( 1,   0.0)

                 _
   ___ _ __   __| |
  / _ \ '_ \ / _` |
 |  __/ | | | (_| |
  \___|_| |_|\__,_|

Al-QHA

% phonopy-qha e-v.dat thermal_properties.yaml-{-{5..1},{0..5}} --sparse=50
# Vinet EOS
#          T           E_0           B_0          B'_0           V_0
      0.000000    -14.796263     75.231724      4.758283     66.697923
      2.000000    -14.796263     75.231723      4.758283     66.697923
      4.000000    -14.796263     75.231718      4.758284     66.697923
      6.000000    -14.796263     75.231695      4.758286     66.697924
      8.000000    -14.796263     75.231634      4.758294     66.697928
     10.000000    -14.796264     75.231510      4.758308     66.697934
...

Al-QHA