mirror of https://github.com/phonopy/phonopy.git
163 lines
4.5 KiB
Markdown
163 lines
4.5 KiB
Markdown
(calculator_interfaces)=
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# Interfaces to calculators
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The interfaces for VASP, WIEN2k, Quantum ESPRESSO (QE), ABINIT, Elk, SIESTA,
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CRYSTAL, DFTB+, TURBOMOLE, FHI-AIMS, CASTEP, ABACUS, and LAMMPS are built in to
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the usual phonopy command. See the command options and how to invoke each of
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them at {ref}`force_calculators`. {ref}`LAMMPS interface
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<external_tools_phonolammps>` is provided as an external tool by Abel Carreras.
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(interfaces_to_force_calculators)=
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## List of force calculators
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Short tutorials for the force calculators are found in the following pages.
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```{toctree}
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:maxdepth: 1
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vasp
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wien2k
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qe
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abinit
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siesta
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elk
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crystal
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dftb+
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turbomole
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cp2k
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aims
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castep
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Fleur
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abacus
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lammps
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```
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The VASP DFPT interface reads `vasprun.xml` and creates `FORCE_CONSTANTS` file.
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```{toctree}
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:maxdepth: 1
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vasp-dfpt
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```
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(interfaces-physical-units)=
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## Physical unit system for calculator
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Physical unit systems used for the calculators are as follows:
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```
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| Distance Atomic mass Force Force constants
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-----------------------------------------------------------------
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VASP | Angstrom AMU eV/Angstrom eV/Angstrom^2
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WIEN2k | au (bohr) AMU mRy/au mRy/au^2
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QE | au (bohr) AMU Ry/au Ry/au^2
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ABINIT | au (bohr) AMU eV/Angstrom eV/Angstrom.au
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SIESTA | au (bohr) AMU eV/Angstrom eV/Angstrom.au
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Elk | au (bohr) AMU hartree/au hartree/au^2
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CRYSTAL | Angstrom AMU eV/Angstrom eV/Angstrom^2
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TURBOMOLE | au (bohr) AMU hartree/au hartree/au^2
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CP2K | Angstrom AMU hartree/au hartree/Angstrom.au
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FHI-AIMS | Angstrom AMU eV/Angstrom eV/Angstrom^2
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Fleur | au (bohr) AMU hartree/au hartree/au^2
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CASTEP | Angstrom AMU eV/angstrom eV/angstrom^2
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ABACUS | au (bohr) AMU eV/angstrom eV/angstrom.au
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LAMMPS | Angstrom AMU eV/Angstrom eV/Angstrom^2
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```
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For these sets of physical properties, phonon frequency is calculated in THz.
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## Default file name, value, and conversion factor
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### Default unit cell file name for calculator
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Without specifying `-c` option, default file names of unit cell shown below is
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searched in current directory. When generating supercells with `-c` option,
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the default supercell file names based on those shown below are used.
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```
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VASP | POSCAR | SPOSCAR
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WIEN2k | case.struct | case.structS
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QE | unitcell.in | supercell.in
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ABINIT | unitcell.in | supercell.in
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SIESTA | input.fdf | supercell.fdf
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Elk | elk.in | supercell.in
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CRYSTAL | crystal.o | -
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DFTB+ | geo.gen | geo.genS
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TURBOMOLE | control | -
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CP2K | unitcell.inp | -
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FHI-AIMS | geometry.in | geometry.in.supercell
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Fleur | fleur.in | supercell.in
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CASTEP | unitcell.cell | supercell.cell
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ABACUS | STRU | STRU.in
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LAMMPS | unitcell | supercell
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```
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### Default displacement distances
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Without specifying `DISPLACEMENT_DISTANCE` tag or `--amplitude` option, default
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displacement distance is used when creating supercells with displacements
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`CREATE_DISPLACEMENTS = .TRUE.` or `-d` option. The default value is dependent
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on calculator, and the list is shown below:
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```
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VASP | 0.01 Angstrom
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WIEN2k | 0.02 au (bohr)
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QE | 0.02 au (bohr)
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ABINIT | 0.02 au (bohr)
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SIESTA | 0.02 au (bohr)
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Elk | 0.02 au (bohr)
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CRYSTAL | 0.01 Angstrom
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DFTB+ | 0.01 au (bohr)
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TURBOMOLE | 0.02 au (bohr)
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CP2K | 0.01 Angstrom
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FHI-AIMS | 0.01 Angstrom
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Fleur | 0.02 au (bohr)
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CASTEP | 0.01 Angstrom
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ABACUS | 0.02 au (bohr)
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LAMMPS | 0.01 Angstrom
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```
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(frequency_default_value_interfaces)=
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### Default unit conversion factor of phonon frequency to THz
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```
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VASP | 15.633302
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WIEN2k | 3.44595837
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QE | 108.97077
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ABINIT | 21.49068
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SIESTA | 21.49068
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Elk | 154.10794
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CRYSTAL | 15.633302
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DFTB+ | 154.10794
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TURBOMOLE | 154.10794
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CP2K | 112.10516
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FHI-AIMS | 15.633302
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Fleur | 154.10794
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CASTEP | 15.633302
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ABACUS | 21.49068
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LAMMPS | 15.633302
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```
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(nac_default_value_interfaces)=
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### Default unit conversion factor for non-analytical term correction
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```
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VASP | 14.399652
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WIEN2k | 2000
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QE | 2
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ABINIT | 51.422090
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SIESTA | 51.422090
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Elk | 1
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CRYSTAL | 14.399652
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DFTB+ | 14.399652
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TURBOMOLE | 1
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CP2K | None (N/A)
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FHI-AIMS | 14.399652
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Fleur | 1 (but feature N/A)
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CASTEP | 14.399652
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ABACUS | 51.422090
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LAMMPS | 14.399652
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```
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