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