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