mirror of https://github.com/phonopy/phonopy.git
148 lines
3.9 KiB
ReStructuredText
148 lines
3.9 KiB
ReStructuredText
.. _calculator_interfaces:
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Interfaces to calculators
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==========================
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.. contents::
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:depth: 3
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:local:
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The interfaces for VASP, WIEN2k, Quantum ESPRESSO (QE), ABINIT, Elk,
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SIESTA, CRYSTAL, DFTB+, TURBOMOLE, and FHI-AIMS are built in to the usual phonopy command. See the
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command options and how to invoke each of them at
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:ref:`force_calculators`. :ref:`LAMMPS interface
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<external_tools_phonolammps>` is provided as an external tool by Abel
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Carreras.
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.. _interfaces_to_force_calculators:
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List of force calculators
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-------------------------
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Short tutorials for the force calculators are found in the following
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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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The VASP DFPT
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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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Physical unit system for calculator
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------------------------------------
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Physical unit systems used for the calculators are as follows::
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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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For these sets of physical properties, phonon frequency is calculated
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in THz.
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Default file name, value, and conversion factor
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---------------------------------------------------
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Default unit cell file name for calculator
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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Without specifying ``-c`` option, default file name for unit cell is
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used as shown below::
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VASP | POSCAR
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WIEN2k | case.struct
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QE | unitcell.in
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ABINIT | unitcell.in
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SIESTA | input.fdf
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Elk | elk.in
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CRYSTAL | crystal.o
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DFTB+ | geo.gen
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TURBOMOLE | control
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CP2K | unitcell.inp
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FHI-AIMS | geometry.in
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Default displacement distances
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^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
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Without specifying ``DISPLACEMENT_DISTANCE`` tag or ``--amplitude``
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option, default displacement distance is used when creating supercells
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with displacements ``CREATE_DISPLACEMENTS = .TRUE.`` or ``-d``
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option. The default value is dependent on calculator, and the list is
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shown below::
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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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.. _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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::
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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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.. _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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::
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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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