Problem in visualisation/plots after Phonon calculation using Phonopy
Posted: Tue Nov 21, 2023 5:36 am
Using phonopy, i generated phononic displacement files and then did self consistant calculations for individual atomic disp.
Then, did calculations for FORCE_SETS and using a mesh.conf file generated phonopy.yaml, which contains summary of phononic calculations.
Now, when i am trying to get plots for e.g. phonon density of states,etc. I have no clue that which file, command or application is need to be used.
After creating FORCE_SETS and mesh.conf files, i tried this
(phonopy) [pc@fedora GST-Phononic]$ phonopy -p -s mesh.conf
(phonopy) [pc@fedora GST-Phononic]$ phonopy -p -s mesh.conf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.20.0
Compiled with OpenMP support (max 2 threads).
Python version 3.11.6
Spglib version 2.1.0
"mesh.conf" was read as phonopy configuration file.
Crystal structure was read from "POSCAR".
Unit of length: angstrom
Settings:
Supercell: [1 1 1]
Spacegroup: P-3m1 (164)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
Max drift of force constants: 0.004176 (zz) -0.000008 (xx)
----------------------------------------------------------------------------
One of the following run modes may be specified for phonon calculations.
- Mesh sampling (MESH, --mesh)
- Q-points (QPOINTS, --qpoints)
- Band structure (BAND, --band)
- Animation (ANIME, --anime)
- Modulation (MODULATION, --modulation)
- Characters of Irreps (IRREPS, --irreps)
- Create displacements (CREATE_DISPLACEMENTS, -d)
----------------------------------------------------------------------------
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
Kindly look into it and give your suggestion to proceed on it.
Then, did calculations for FORCE_SETS and using a mesh.conf file generated phonopy.yaml, which contains summary of phononic calculations.
Now, when i am trying to get plots for e.g. phonon density of states,etc. I have no clue that which file, command or application is need to be used.
After creating FORCE_SETS and mesh.conf files, i tried this
(phonopy) [pc@fedora GST-Phononic]$ phonopy -p -s mesh.conf
(phonopy) [pc@fedora GST-Phononic]$ phonopy -p -s mesh.conf
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.20.0
Compiled with OpenMP support (max 2 threads).
Python version 3.11.6
Spglib version 2.1.0
"mesh.conf" was read as phonopy configuration file.
Crystal structure was read from "POSCAR".
Unit of length: angstrom
Settings:
Supercell: [1 1 1]
Spacegroup: P-3m1 (164)
Use -v option to watch primitive cell, unit cell, and supercell structures.
Forces and displacements were read from "FORCE_SETS".
Computing force constants...
Max drift of force constants: 0.004176 (zz) -0.000008 (xx)
----------------------------------------------------------------------------
One of the following run modes may be specified for phonon calculations.
- Mesh sampling (MESH, --mesh)
- Q-points (QPOINTS, --qpoints)
- Band structure (BAND, --band)
- Animation (ANIME, --anime)
- Modulation (MODULATION, --modulation)
- Characters of Irreps (IRREPS, --irreps)
- Create displacements (CREATE_DISPLACEMENTS, -d)
----------------------------------------------------------------------------
Summary of calculation was written in "phonopy.yaml".
_
___ _ __ __| |
/ _ \ '_ \ / _` |
| __/ | | | (_| |
\___|_| |_|\__,_|
Kindly look into it and give your suggestion to proceed on it.