Interfaces to calculators#
Currently the built-in interfaces for VASP, QUANTUM ESPRESSO (QE),
CRYSTAL, Abinit, and TURBOMOLE are prepared. VASP is the default interface and no
special option is necessary to invoke it, but for the other
interfaces, each special option has to be specified, e.g. --qe,
--crystal, --abinit, or --turbomole
Calculator specific behaviors#
Physical unit#
The interfaces for VASP, QE (pw), CRYSTAL, Abinit, and TURBOMOLE are built in to the phono3py command.
For each calculator, each physical unit system is used. The physical unit systems used for the calculators are summarized below.
calculator |
unit-cell |
FORCES_FC3 |
phono3py_disp.yaml |
|---|---|---|---|
VASP |
Angstrom |
eV/Angstrom |
Angstrom |
QE (pw) |
au (bohr) |
Ry/au |
au |
CRYSTAL |
Angstrom |
eV/Angstrom |
Angstrom |
Abinit |
au (bohr) |
eV/Angstrom |
au |
TURBOMOLE |
au (bohr) |
hartree/au |
au |
FORCES_FC3, FORCES_FC2, and phono3py_disp.yaml have the same physical units.
Always (irrespective of calculator interface) the physical units of
2nd and 3rd order force constants that are to be stored in
fc2.hdf5 and fc3.hdf5 are \(\text{eV}/\text{Angstrom}^2\) and
\(\text{eV}/\text{Angstrom}^3\), respectively.
Default unit cell file name#
Default unit cell file names are also changed according to the calculators::
calculator |
filename |
|---|---|
VASP |
POSCAR |
QE |
|
CRYSTAL |
crystal.o |
Abinit |
|
TURBOMOLE |
control |
Default displacement distance created#
Default displacement distances created by -d option without
--amplitude option are respectively as follows::
calculator |
distance |
|---|---|
VASP |
0.03 Angstrom |
QE |
0.06 au (bohr) |
CRYSTAL |
0.03 Angstrom |
Abinit |
0.06 au (bohr) |
TURBOMOLE |
0.06 au (bohr) |