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.5.2.0 starts on 9Jul2020 at 18:56:49 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 Fft bands division: nmany = 1 45 46 WARNING: The specified dis_win_min is ignored. 47 You should instead use bands_skipped = 'exclude_bands = ...' 48 to control the lower bound of band manifold. 49 50 Reading xml data from directory: 51 52 ./gan.save/ 53 54 IMPORTANT: XC functional enforced from input : 55 Exchange-correlation= PZ 56 ( 1 1 0 0 0 0 0) 57 Any further DFT definition will be discarded 58 Please, verify this is what you really want 59 60 61 G-vector sticks info 62 -------------------- 63 sticks: dense smooth PW G-vecs: dense smooth PW 64 Sum 385 385 139 10179 10179 2069 65 66 67 Check: negative core charge= -0.000043 68 Reading collected, re-writing distributed wavefunctions 69 70 -- 71 72 bravais-lattice index = 4 73 lattice parameter (a_0) = 5.9612 a.u. 74 unit-cell volume = 299.0148 (a.u.)^3 75 number of atoms/cell = 4 76 number of atomic types = 2 77 kinetic-energy cut-off = 40.0000 Ry 78 charge density cut-off = 160.0000 Ry 79 Exchange-correlation= PZ 80 ( 1 1 0 0 0 0 0) 81 82 83 celldm(1)= 5.96120 celldm(2)= 0.00000 celldm(3)= 1.62990 84 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 85 86 crystal axes: (cart. coord. in units of a_0) 87 a(1) = ( 1.0000 0.0000 0.0000 ) 88 a(2) = ( -0.5000 0.8660 0.0000 ) 89 a(3) = ( 0.0000 0.0000 1.6299 ) 90 91 reciprocal axes: (cart. coord. in units 2 pi/a_0) 92 b(1) = ( 1.0000 0.5774 0.0000 ) 93 b(2) = ( 0.0000 1.1547 0.0000 ) 94 b(3) = ( 0.0000 0.0000 0.6135 ) 95 96 97 Atoms inside the unit cell: 98 99 Cartesian axes 100 101 site n. atom mass positions (a_0 units) 102 1 Ga 69.7230 tau( 1) = ( 0.50000 0.28868 0.00000 ) 103 2 N 14.0070 tau( 2) = ( 0.50000 0.28868 0.61359 ) 104 3 Ga 69.7230 tau( 3) = ( -0.00000 0.57735 0.81495 ) 105 4 N 14.0070 tau( 4) = ( -0.00000 0.57735 1.42854 ) 106 107 13 Sym.Ops. (with q -> -q+G ) 108 109 110 G cutoff = 144.0216 ( 10179 G-vectors) FFT grid: ( 25, 25, 40) 111 number of k points= 8 112 cart. coord. in units 2pi/a_0 113 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 114 k( 2) = ( 0.0000000 0.0000000 0.3067673), wk = 0.2500000 115 k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.2500000 116 k( 4) = ( 0.0000000 0.5773503 0.3067673), wk = 0.2500000 117 k( 5) = ( 0.5000000 0.2886751 0.0000000), wk = 0.2500000 118 k( 6) = ( 0.5000000 0.2886751 0.3067673), wk = 0.2500000 119 k( 7) = ( 0.5000000 0.8660254 0.0000000), wk = 0.2500000 120 k( 8) = ( 0.5000000 0.8660254 0.3067673), wk = 0.2500000 121 122 PseudoPot. # 1 for Ga read from file: 123 ./Ga-LDA.upf 124 MD5 check sum: 876592653117dae7654c8939816812b6 125 Pseudo is Norm-conserving + core correction, Zval = 13.0 126 Generated using ONCVPSP code by D. R. Hamann 127 Using radial grid of 1858 points, 6 beta functions with: 128 l(1) = 0 129 l(2) = 0 130 l(3) = 1 131 l(4) = 1 132 l(5) = 2 133 l(6) = 2 134 135 PseudoPot. # 2 for N read from file: 136 ./N-LDA.upf 137 MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222 138 Pseudo is Norm-conserving + core correction, Zval = 5.0 139 Generated using ONCVPSP code by D. R. Hamann 140 Using radial grid of 1058 points, 4 beta functions with: 141 l(1) = 0 142 l(2) = 0 143 l(3) = 1 144 l(4) = 1 145 EPW : 0.26s CPU 0.30s WALL 146 147 EPW : 0.42s CPU 0.45s WALL 148 149 ------------------------------------------------------------------- 150 Wannierization on 2 x 2 x 2 electronic grid 151 ------------------------------------------------------------------- 152 153 Spin CASE ( default = unpolarized ) 154 155 Initializing Wannier90 156 157 158 Initial Wannier projections 159 160 ( 0.66667 0.33333 0.00000) : l = -3 mr = 1 161 ( 0.66667 0.33333 0.00000) : l = -3 mr = 2 162 ( 0.66667 0.33333 0.00000) : l = -3 mr = 3 163 ( 0.66667 0.33333 0.00000) : l = -3 mr = 4 164 ( 0.33333 0.66667 0.50000) : l = -3 mr = 1 165 ( 0.33333 0.66667 0.50000) : l = -3 mr = 2 166 ( 0.33333 0.66667 0.50000) : l = -3 mr = 3 167 ( 0.33333 0.66667 0.50000) : l = -3 mr = 4 168 ( 0.66667 0.33333 0.37646) : l = 1 mr = 1 169 ( 0.66667 0.33333 0.37646) : l = 1 mr = 2 170 ( 0.66667 0.33333 0.37646) : l = 1 mr = 3 171 ( 0.33333 0.66667 0.87646) : l = 1 mr = 1 172 ( 0.33333 0.66667 0.87646) : l = 1 mr = 2 173 ( 0.33333 0.66667 0.87646) : l = 1 mr = 3 174 175 - Number of bands is ( 18) 176 - Number of total bands is ( 30) 177 - Number of excluded bands is ( 12) 178 - Number of wannier functions is ( 14) 179 - All guiding functions are given 180 181 Reading data about k-point neighbours 182 183 - All neighbours are found 184 185 AMN 186 k points = 8 in 4 pools 187 1 of 2 on ionode 188 2 of 2 on ionode 189 190 AMN calculated 191 192 MMN 193 k points = 8 in 4 pools 194 1 of 2 on ionode 195 2 of 2 on ionode 196 MMN calculated 197 198 Running Wannier90 199 200 Wannier Function centers (cartesian, alat) and spreads (ang): 201 202 ( 0.50000 0.53838 0.10578) : 1.25690 203 ( 0.71623 0.16380 0.10577) : 1.25685 204 ( 0.50000 0.28859 -0.28544) : 1.39651 205 ( 0.28377 0.16380 0.10577) : 1.25686 206 ( 0.21623 0.70223 0.92072) : 1.25686 207 ( 0.00000 0.57743 0.52951) : 1.39651 208 ( -0.21623 0.70223 0.92072) : 1.25685 209 ( 0.00000 0.32765 0.92073) : 1.25690 210 ( 0.50000 0.28852 0.61652) : 0.80082 211 ( 0.50000 0.27872 0.61750) : 0.71643 212 ( 0.50000 0.29988 0.61751) : 0.71640 213 ( -0.00000 0.57751 1.43147) : 0.80082 214 ( -0.00000 0.58730 1.43245) : 0.71643 215 ( 0.00000 0.56614 1.43246) : 0.71640 216 217 ------------------------------------------------------------------- 218 WANNIER : 0.75s CPU 0.98s WALL ( 1 calls) 219 ------------------------------------------------------------------- 220 221 Calculating kgmap 222 223 Progress kgmap: ######################################## 224 kmaps : 0.02s CPU 0.20s WALL ( 1 calls) 225 Symmetries of Bravais lattice: 24 226 Symmetries of crystal: 12 227 228 229 =================================================================== 230 irreducible q point # 1 231 =================================================================== 232 233 Symmetries of small group of q: 12 234 in addition sym. q -> -q+G: 235 236 Number of q in the star = 1 237 List of q in the star: 238 1 0.000000000 0.000000000 0.000000000 239 Imposing acoustic sum rule on the dynamical matrix 240 Read dielectric tensor and effective charges 241 242 q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) 243 244 245 =================================================================== 246 irreducible q point # 2 247 =================================================================== 248 249 Symmetries of small group of q: 12 250 in addition sym. q -> -q+G: 251 252 Number of q in the star = 1 253 List of q in the star: 254 1 0.000000000 0.000000000 -0.306767286 255 256 q( 2 ) = ( 0.0000000 0.0000000 -0.3067673 ) 257 258 259 =================================================================== 260 irreducible q point # 3 261 =================================================================== 262 263 Symmetries of small group of q: 4 264 in addition sym. q -> -q+G: 265 266 Number of q in the star = 3 267 List of q in the star: 268 1 0.000000000 -0.577350269 0.000000000 269 2 0.500000000 0.288675135 0.000000000 270 3 -0.500000000 0.288675135 0.000000000 271 272 q( 3 ) = ( 0.0000000 -0.5773503 0.0000000 ) 273 q( 4 ) = ( 0.5000000 0.2886751 0.0000000 ) 274 q( 5 ) = ( -0.5000000 0.2886751 0.0000000 ) 275 276 277 =================================================================== 278 irreducible q point # 4 279 =================================================================== 280 281 Symmetries of small group of q: 4 282 in addition sym. q -> -q+G: 283 284 Number of q in the star = 3 285 List of q in the star: 286 1 0.000000000 -0.577350269 -0.306767286 287 2 0.500000000 0.288675135 -0.306767286 288 3 -0.500000000 0.288675135 -0.306767286 289 290 q( 6 ) = ( 0.0000000 -0.5773503 -0.3067673 ) 291 q( 7 ) = ( 0.5000000 0.2886751 -0.3067673 ) 292 q( 8 ) = ( -0.5000000 0.2886751 -0.3067673 ) 293 294 Writing epmatq on .epb files 295 296 297 The .epb files have been correctly written 298 299 300 Band disentanglement is used: nbndsub = 14 301 302 Computes the analytic long-range interaction for polar materials [lpolar] 303 304 Construct the Wigner-Seitz cell using Wannier centers and atomic positions 305 Number of WS vectors for electrons 35 306 Number of WS vectors for phonons 25 307 Number of WS vectors for electron-phonon 29 308 Maximum number of cores for efficient parallelization 116 309 310 Velocity matrix elements calculated 311 312 313 Bloch2wane: 1 / 8 314 Bloch2wane: 2 / 8 315 Bloch2wane: 3 / 8 316 Bloch2wane: 4 / 8 317 Bloch2wane: 5 / 8 318 Bloch2wane: 6 / 8 319 Bloch2wane: 7 / 8 320 Bloch2wane: 8 / 8 321 322 Bloch2wanp: 1 / 8 323 Bloch2wanp: 2 / 8 324 Bloch2wanp: 3 / 8 325 Bloch2wanp: 4 / 8 326 Bloch2wanp: 5 / 8 327 Bloch2wanp: 6 / 8 328 Bloch2wanp: 7 / 8 329 Bloch2wanp: 8 / 8 330 331 Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file 332 333 =================================================================== 334 Memory usage: VmHWM = 103Mb 335 VmPeak = 449Mb 336 =================================================================== 337 338 Using q-mesh file: ./MGA.txt 339 Size of q point mesh for interpolation: 178 340 Using k-mesh file: ./MGA.txt 341 Size of k point mesh for interpolation: 356 342 Max number of k points per pool: 90 343 344 Fermi energy coarse grid = 11.381868 eV 345 346 =================================================================== 347 348 Fermi energy is read from the input file: Ef = 11.800000 eV 349 350 =================================================================== 351 352 Skipping the first 12 bands: 353 354 The Fermi level will be determined with 12.00000 electrons 355 356 ibndmin = 1 ebndmin = 0.266 357 ibndmax = 14 ebndmax = 1.859 358 359 360 Number of ep-matrix elements per pool : 105840 ~= 826.88 Kb (@ 8 bytes/ DP) 361 Number selected, total 100 100 362 We only need to compute 178 q-points 363 364 Progression iq (fine) = 100/ 178 365 =================================================================== 366 Memory usage: VmHWM = 105Mb 367 VmPeak = 449Mb 368 =================================================================== 369 370 371 Unfolding on the coarse grid 372 elphon_wrap : 4.46s CPU 5.20s WALL ( 1 calls) 373 374 INITIALIZATION: 375 376 set_drhoc : 0.71s CPU 0.71s WALL ( 9 calls) 377 init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) 378 init_us_1 : 0.01s CPU 0.01s WALL ( 2 calls) 379 380 381 382 Electron-Phonon interpolation 383 ephwann : 10.65s CPU 11.44s WALL ( 1 calls) 384 ep-interp : 7.09s CPU 7.50s WALL ( 178 calls) 385 386 Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) 387 Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) 388 ep: step 1 : 0.00s CPU 0.00s WALL ( 96 calls) 389 ep: step 2 : 7.21s CPU 7.98s WALL ( 1 calls) 390 DynW2B : 0.01s CPU 0.01s WALL ( 178 calls) 391 HamW2B : 0.69s CPU 0.71s WALL ( 16333 calls) 392 ephW2Bp : 0.48s CPU 0.81s WALL ( 178 calls) 393 ephW2B : 1.30s CPU 1.32s WALL ( 8010 calls) 394 vmewan2bloch : 1.49s CPU 1.51s WALL ( 16020 calls) 395 vmewan2bloch : 1.49s CPU 1.51s WALL ( 16020 calls) 396 397 398 Total program execution 399 EPW : 16.27s CPU 18.08s WALL 400 401 402 Please consider citing: 403 S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) 404 405