4 merge requests!368Update prace.md to document the change from qprace to qprod as the default...,!367Update prace.md to document the change from qprace to qprod as the default...,!366Update prace.md to document the change from qprace to qprod as the default...,!323extended-acls-storage-section
This GPL software calculates phonon-phonon interactions via the third order force constants. It allows to obtain lattice thermal conductivity, phonon lifetime/linewidth, imaginary part of self energy at the lowest order, joint density of states (JDOS) and weighted-JDOS. For details see Phys. Rev. B 91, 094306 (2015) and [website][a].
This GPL software calculates phonon-phonon interactions via the third order force constants. It allows obtaining lattice thermal conductivity, phonon lifetime/linewidth, imaginary part of self energy at the lowest order, joint density of states (JDOS), and weighted-JDOS. For details, see Phys. Rev. B 91, 094306 (2015) and [website][a].
Available modules
Available modules:
```console
$ml av phono3py
...
...
@@ -18,7 +18,7 @@ $ ml phono3py
### Calculating Force Constants
One needs to calculate second order and third order force constants using the diamond structure of silicon stored in [POSCAR][1] (the same form as in VASP) using single displacement calculations within supercell.
You need to calculate second order and third order force constants using the diamond structure of silicon stored in [POSCAR][1] (the same form as in VASP) using single displacement calculations within supercell.
For each displacement the forces needs to be calculated, i.e. in form of the output file of VASP (vasprun.xml). For a single VASP calculations one needs[KPOINTS][2], [POTCAR][3], and [INCAR][4] in your case directory (where you have POSCARS) and those 111 displacements calculations can be generated by [prepare.sh][5] script. Then each of the single 111 calculations is submitted [run.sh][6] by [submit.sh][7].
For each displacement, the forces needs to be calculated, i.e. in form of the output file of VASP (vasprun.xml). For a single VASP calculations, you need [KPOINTS][2], [POTCAR][3], and [INCAR][4] in your case directory (where you have POSCARS) and those 111 displacements calculations can be generated by the [prepare.sh][5] script. Then each of the single 111 calculations is submitted [run.sh][6] by [submit.sh][7].