1input_description -distribution {Quantum Espresso} -package PWscf -program dynmat.x {
2
3    toc {}
4
5    intro {
6	@b {Purpose of dynmat.x:}
7
8	- reads a dynamical matrix file produced by the phonon code
9
10	- adds the non-analytical part (if Z* and epsilon are read from
11          file), applies the chosen Acoustic Sum Rule (if q=0)
12
13	- diagonalise the dynamical matrix
14
15	- calculates IR and Raman cross sections (if Z* and Raman
16	  tensors are read from file, respectively)
17
18	- writes the results to files, both for inspection and for
19          plotting
20
21
22        @b {Structure of the input data:}
23	========================================================================
24
25        @b &INPUT
26	   ...specs of namelist variables...
27	@b /
28    }
29
30    namelist INPUT {
31
32	var fildyn -type CHARACTER {
33	    info {
34		input file containing the dynamical matrix
35	    }
36	    default { 'matdyn' }
37	}
38
39	dimension q -start 1 -end 3 -type REAL {
40	    info {
41		calculate LO modes (add non-analytic terms) along the direction q (Cartesian axis)
42	    }
43	    default { q = (0,0,0) }
44	}
45
46	dimension amass -start 1 -end ntyp -type REAL {
47	    info {
48		mass for each atom type
49	    }
50	    default { amass is read from file @ref fildyn }
51	}
52
53	var  asr -type  CHARACTER {
54	    default { 'no' }
55            options {
56                info {
57                    Indicates the type of Acoustic Sum Rule imposed.
58
59                    Allowed values:
60                }
61                opt -val 'no' {
62                    no Acoustic Sum Rules imposed @b (default)
63                }
64                opt -val 'simple' {
65                    previous implementation of the asr used
66                    (3 translational asr imposed by correction of
67                     the diagonal elements of the dynamical matrix)
68                }
69                opt -val 'crystal' {
70                    3 translational asr imposed by optimized
71                    correction of the dyn. matrix (projection)
72                }
73                opt -val 'one-dim' {
74                    3 translational asr + 1 rotational asr imposed
75                    by optimized correction of the dyn. mat. (the
76                    rotation axis is the direction of periodicity; it
77                    will work only if this axis considered is one of
78                    the Cartesian axis).
79                }
80                opt -val 'zero-dim' {
81                    3 translational asr + 3 rotational asr imposed
82                    by optimized correction of the dyn. mat.
83                }
84
85                info {
86                    Note that in certain cases, not all the rotational asr
87                    can be applied (e.g. if there are only 2 atoms in a
88                    molecule or if all the atoms are aligned, etc.).  In
89                    these cases the supplementary asr are canceled during
90                    the orthonormalization procedure (see below).
91
92                    Finally, in all cases except @b 'no' a simple correction
93                    on the effective charges is performed (same as in the
94                    previous implementation).
95                }
96            }
97        }
98
99        var axis -type INTEGER {
100            info {
101                indicates the rotation axis for a 1D system (1=Ox, 2=Oy, 3=Oz)
102            }
103            default { 3 }
104        }
105
106        var lperm -type LOGICAL {
107            info {
108                if .true. then calculate Gamma-point mode contributions to
109                dielectric permittivity tensor
110            }
111            default { .false. }
112        }
113
114        var lplasma -type LOGICAL {
115            info {
116                if .true. then calculate Gamma-point mode effective plasma
117                frequencies, automatically triggers @ref lperm = .true.
118            }
119            default { .false. }
120        }
121
122        var filout -type CHARACTER {
123            info {
124                output file containing phonon frequencies and normalized
125                phonon displacements (i.e. eigenvectors divided by the
126                square root of the mass and then normalized; they are
127                not orthogonal)
128            }
129            default { 'dynmat.out' }
130        }
131
132        var fileig -type CHARACTER {
133            info {
134                output file containing phonon frequencies and eigenvectors
135                of the dynamical matrix (they are orthogonal)
136            }
137            default { ' ' }
138        }
139        var filmol -type CHARACTER {
140            info {
141                as above, in a format suitable for molden
142            }
143            default { 'dynmat.mold' }
144        }
145        var filxsf -type CHARACTER {
146            info {
147                as above, in axsf format suitable for xcrysden
148            }
149            default { 'dynmat.axsf' }
150        }
151        var loto_2d -type LOGICAL {
152            info {
153                set to .true. to activate two-dimensional treatment of LO-TO splitting.
154            }
155            default { '.false.' }
156        }
157        var el_ph_nsig -type INTEGER {
158            info {
159                The number of double-delta smearing values used in an electron-phonon
160                coupling calculation.
161            }
162        }
163        var el_ph_sigma -type REAL {
164            info {
165                The spacing of double-delta smearing values used in an electron-phonon
166                coupling calculation.
167            }
168        }
169    }
170}
171