1 2 ``:oss/ 3 `.+s+. .+ys--yh+ `./ss+. 4 -sh//yy+` +yy +yy -+h+-oyy 5 -yh- .oyy/.-sh. .syo-.:sy- /yh 6 `.-.` `yh+ -oyyyo. `/syys: oys `.` 7 `/+ssys+-` `sh+ ` oys` .:osyo` 8 -yh- ./syyooyo` .sys+/oyo--yh/ 9 `yy+ .-:-. `-/+/:` -sh- 10 /yh. oys 11 ``..---hho---------` .---------..` `.-----.` -hd+---. 12 `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` 13 +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` 14 -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs 15 -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` 16 .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: 17 `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ 18 `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` 19 +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` 20 syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo 21 /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh 22 -yh- ```````````````` ````````` `` `` oys 23 -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: 24 shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` 25 26 S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, 27 Comput. Phys. Commun. 209, 116 (2016) 28 29 30 Program EPW v.5.3.0 starts on 1Sep2020 at 9:12:14 31 32 This program is part of the open-source Quantum ESPRESSO suite 33 for quantum simulation of materials; please cite 34 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 35 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 36 URL http://www.quantum-espresso.org", 37 in publications or presentations arising from this work. More details at 38 http://www.quantum-espresso.org/quote 39 40 Parallel version (MPI), running on 4 processors 41 42 MPI processes distributed on 1 nodes 43 K-points division: npool = 4 44 Reading input from epw4.in 45 46 Reading supplied temperature list. 47 48 ------------------------------------------------------------------------ 49 RESTART - RESTART - RESTART - RESTART 50 Restart is done without reading PWSCF save file. 51 Be aware that some consistency checks are therefore not done. 52 ------------------------------------------------------------------------ 53 54 55 -- 56 57 bravais-lattice index = 0 58 lattice parameter (a_0) = 0.0000 a.u. 59 unit-cell volume = 0.0000 (a.u.)^3 60 number of atoms/cell = 0 61 number of atomic types = 0 62 kinetic-energy cut-off = 0.0000 Ry 63 charge density cut-off = 0.0000 Ry 64 Exchange-correlation= not set 65 ( -1 -1 -1 -1 -1 -1 -1) 66 67 68 celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000 69 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 70 71 crystal axes: (cart. coord. in units of a_0) 72 a(1) = ( 0.0000 0.0000 0.0000 ) 73 a(2) = ( 0.0000 0.0000 0.0000 ) 74 a(3) = ( 0.0000 0.0000 0.0000 ) 75 76 reciprocal axes: (cart. coord. in units 2 pi/a_0) 77 b(1) = ( 0.0000 0.0000 0.0000 ) 78 b(2) = ( 0.0000 0.0000 0.0000 ) 79 b(3) = ( 0.0000 0.0000 0.0000 ) 80 81 82 Atoms inside the unit cell: 83 84 Cartesian axes 85 86 site n. atom mass positions (a_0 units) 87 88 89 No symmetry! 90 91 G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0) 92 number of k points= 0 93 cart. coord. in units 2pi/a_0 94 95 =================================================================== 96 Solve anisotropic Eliashberg equations 97 =================================================================== 98 99 100 Finish reading freq file 101 102 Fermi level (eV) = 7.6644747151E+00 103 DOS(states/spin/eV/Unit Cell) = 9.1308569318E-01 104 Electron smearing (eV) = 1.0000000000E-01 105 Fermi window (eV) = 2.0000000000E+01 106 Nr irreducible k-points within the Fermi shell = 28 out of 28 107 108 5 bands within the Fermi window 109 110 111 Finish reading egnv file 112 113 114 Max nr of q-points = 216 115 116 117 Finish reading ikmap files 118 119 120 Start reading .ephmat files 121 122 123 Finish reading .ephmat files 124 125 Electron-phonon coupling strength = 0.8715331 126 127 Estimated Allen-Dynes Tc = 26.410306 K for muc = 0.16000 128 129 Estimated w_log in Allen-Dynes Tc = 61.468732 meV 130 131 Estimated BCS superconducting gap = 4.005521 meV 132 133 134 WARNING WARNING WARNING 135 136 The code may crash since tempsmax = 30.000 K is larger than Allen-Dynes Tc = 26.410 K 137 138 temp( 1) = 17.00000 K 139 140 Solve anisotropic Eliashberg equations on imaginary-axis 141 142 Total number of frequency points nsiw( 1) = 54 143 Cutoff frequency wscut = 0.5016 144 145 146 Size of allocated memory per pool: ~= 0.0334 Gb 147 iter ethr znormi deltai [meV] 148 1 2.319660E+00 1.842141E+00 5.045233E+00 149 2 1.046268E-01 1.838152E+00 5.713802E+00 150 3 1.138977E-01 1.832610E+00 6.525115E+00 151 4 8.885151E-02 1.828215E+00 7.134616E+00 152 5 1.922819E-01 1.815692E+00 8.594152E+00 153 6 1.168992E-01 1.822927E+00 7.817942E+00 154 7 1.390462E-02 1.822164E+00 7.905552E+00 155 8 1.784621E-03 1.822072E+00 7.920158E+00 156 Convergence was reached in nsiter = 8 157 158 iaxis_imag : 18.16s CPU 18.19s WALL ( 1 calls) 159 160 161 Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis 162 Cutoff frequency wscut = 0.5000 163 164 pade Re[znorm] Re[delta] [meV] 165 48 1.673367E+00 7.328132E+00 166 167 Convergence was reached for N = 48 Pade approximants 168 169 raxis_pade : 0.08s CPU 0.10s WALL ( 1 calls) 170 171 itemp = 1 total cpu time : 18.30 secs 172 173 174 temp( 2) = 20.00000 K 175 176 Solve anisotropic Eliashberg equations on imaginary-axis 177 178 Total number of frequency points nsiw( 2) = 46 179 Cutoff frequency wscut = 0.5035 180 181 182 Size of allocated memory per pool: ~= 0.0372 Gb 183 iter ethr znormi deltai [meV] 184 1 2.634223E+00 1.821334E+00 8.178218E+00 185 2 9.068172E-02 1.820045E+00 8.239481E+00 186 3 6.899058E-02 1.819340E+00 8.220390E+00 187 4 1.987348E-02 1.819781E+00 8.145507E+00 188 5 1.160557E-02 1.820480E+00 8.062323E+00 189 6 3.518963E-03 1.820678E+00 8.039078E+00 190 Convergence was reached in nsiter = 6 191 192 iaxis_imag : 28.33s CPU 28.41s WALL ( 2 calls) 193 194 195 Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis 196 Cutoff frequency wscut = 0.5000 197 198 pade Re[znorm] Re[delta] [meV] 199 42 1.677383E+00 7.446050E+00 200 201 Convergence was reached for N = 42 Pade approximants 202 203 raxis_pade : 0.16s CPU 0.20s WALL ( 2 calls) 204 205 itemp = 2 total cpu time : 28.61 secs 206 207 208 temp( 3) = 30.00000 K 209 210 Solve anisotropic Eliashberg equations on imaginary-axis 211 212 Total number of frequency points nsiw( 3) = 31 213 Cutoff frequency wscut = 0.5117 214 215 216 Size of allocated memory per pool: ~= 0.0371 Gb 217 iter ethr znormi deltai [meV] 218 1 2.691697E+00 1.821347E+00 8.042915E+00 219 2 9.841104E-02 1.820639E+00 8.036362E+00 220 3 8.046288E-02 1.820576E+00 7.940634E+00 221 4 2.992491E-02 1.821545E+00 7.800905E+00 222 5 2.602927E-02 1.823077E+00 7.617696E+00 223 6 6.406719E-03 1.823441E+00 7.574611E+00 224 Convergence was reached in nsiter = 6 225 226 iaxis_imag : 33.32s CPU 33.43s WALL ( 3 calls) 227 228 229 Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis 230 Cutoff frequency wscut = 0.5000 231 232 pade Re[znorm] Re[delta] [meV] 233 28 1.684948E+00 7.036544E+00 234 235 Convergence was reached for N = 28 Pade approximants 236 237 raxis_pade : 0.23s CPU 0.28s WALL ( 3 calls) 238 239 itemp = 3 total cpu time : 33.71 secs 240 241 242 Unfolding on the coarse grid 243 244 INITIALIZATION: 245 246 247 248 249 Electron-Phonon interpolation 250 251 252 ELIASHBERG : 80.58s CPU 80.77s WALL ( 1 calls) 253 254 Total program execution 255 EPW : 1m20.58s CPU 1m20.77s WALL 256 257 =============================================================================== 258 The functionality-dependent EPW.bib file was created with suggested citations. 259 Please consider citing the papers listed in EPW.bib. 260 =============================================================================== 261 262