1.. _calculator_interfaces: 2 3Interfaces to calculators 4========================== 5 6.. contents:: 7 :depth: 3 8 :local: 9 10The interfaces for VASP, WIEN2k, Quantum ESPRESSO (QE), ABINIT, Elk, 11SIESTA, CRYSTAL, DFTB+, TURBOMOLE, FHI-AIMS, and CASTEP are built in 12to the usual phonopy command. See the 13command options and how to invoke each of them at 14:ref:`force_calculators`. :ref:`LAMMPS interface 15<external_tools_phonolammps>` is provided as an external tool by Abel 16Carreras. 17 18.. _interfaces_to_force_calculators: 19 20List of force calculators 21------------------------- 22 23Short tutorials for the force calculators are found in the following 24pages. 25 26.. toctree:: 27 :maxdepth: 1 28 29 vasp 30 wien2k 31 qe 32 abinit 33 siesta 34 elk 35 crystal 36 dftb+ 37 turbomole 38 cp2k 39 aims 40 castep 41 Fleur 42 43The VASP DFPT 44interface reads ``vasprun.xml`` and creates ``FORCE_CONSTANTS`` file. 45 46.. toctree:: 47 :maxdepth: 1 48 49 vasp-dfpt 50 51Physical unit system for calculator 52------------------------------------ 53 54Physical unit systems used for the calculators are as follows:: 55 56 | Distance Atomic mass Force Force constants 57 ----------------------------------------------------------------- 58 VASP | Angstrom AMU eV/Angstrom eV/Angstrom^2 59 WIEN2k | au (bohr) AMU mRy/au mRy/au^2 60 QE | au (bohr) AMU Ry/au Ry/au^2 61 ABINIT | au (bohr) AMU eV/Angstrom eV/Angstrom.au 62 SIESTA | au (bohr) AMU eV/Angstrom eV/Angstrom.au 63 Elk | au (bohr) AMU hartree/au hartree/au^2 64 CRYSTAL | Angstrom AMU eV/Angstrom eV/Angstrom^2 65 TURBOMOLE | au (bohr) AMU hartree/au hartree/au^2 66 CP2K | Angstrom AMU hartree/au hartree/Angstrom.au 67 FHI-AIMS | Angstrom AMU eV/Angstrom eV/Angstrom^2 68 Fleur | au (bohr) AMU hartree/au hartree/au^2 69 70For these sets of physical properties, phonon frequency is calculated 71in THz. 72 73Default file name, value, and conversion factor 74--------------------------------------------------- 75 76Default unit cell file name for calculator 77^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 78 79Without specifying ``-c`` option, default file name for unit cell is 80used as shown below:: 81 82 VASP | POSCAR 83 WIEN2k | case.struct 84 QE | unitcell.in 85 ABINIT | unitcell.in 86 SIESTA | input.fdf 87 Elk | elk.in 88 CRYSTAL | crystal.o 89 DFTB+ | geo.gen 90 TURBOMOLE | control 91 CP2K | unitcell.inp 92 FHI-AIMS | geometry.in 93 Fleur | fleur.in 94 95Default displacement distances 96^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 97 98Without specifying ``DISPLACEMENT_DISTANCE`` tag or ``--amplitude`` 99option, default displacement distance is used when creating supercells 100with displacements ``CREATE_DISPLACEMENTS = .TRUE.`` or ``-d`` 101option. The default value is dependent on calculator, and the list is 102shown below:: 103 104 VASP | 0.01 Angstrom 105 WIEN2k | 0.02 au (bohr) 106 QE | 0.02 au (bohr) 107 ABINIT | 0.02 au (bohr) 108 SIESTA | 0.02 au (bohr) 109 Elk | 0.02 au (bohr) 110 CRYSTAL | 0.01 Angstrom 111 DFTB+ | 0.01 au (bohr) 112 TURBOMOLE | 0.02 au (bohr) 113 CP2K | 0.01 Angstrom 114 FHI-AIMS | 0.01 Angstrom 115 Fleur | 0.02 au (bohr) 116 117.. _frequency_default_value_interfaces: 118 119Default unit conversion factor of phonon frequency to THz 120^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 121 122:: 123 124 VASP | 15.633302 125 WIEN2k | 3.44595837 126 QE | 108.97077 127 ABINIT | 21.49068 128 SIESTA | 21.49068 129 Elk | 154.10794 130 CRYSTAL | 15.633302 131 DFTB+ | 154.10794 132 TURBOMOLE | 154.10794 133 CP2K | 112.10516 134 FHI-AIMS | 15.633302 135 Fleur | 154.10794 136 137.. _nac_default_value_interfaces: 138 139Default unit conversion factor for non-analytical term correction 140^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ 141 142:: 143 144 VASP | 14.399652 145 WIEN2k | 2000 146 QE | 2 147 ABINIT | 51.422090 148 SIESTA | 51.422090 149 Elk | 1 150 CRYSTAL | 14.399652 151 DFTB+ | 14.399652 152 TURBOMOLE | 1 153 CP2K | None (N/A) 154 FHI-AIMS | 14.399652 155 Fleur | 1 (but feature N/A) 156