1 2 Program PHONON v.6.5 starts on 20Mar2020 at 14:53:48 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI), running on 1 processors 13 14 MPI processes distributed on 1 nodes 15 16 Reading xml data from directory: 17 18 ./aluminum.save/ 19 Message from routine qexsd_readschema : 20 input info not found or not readable in xml file 21 22 IMPORTANT: XC functional enforced from input : 23 Exchange-correlation= PZ 24 ( 1 1 0 0 0 0 0) 25 Any further DFT definition will be discarded 26 Please, verify this is what you really want 27 28 29 G-vector sticks info 30 -------------------- 31 sticks: dense smooth PW G-vecs: dense smooth PW 32 Sum 121 121 43 869 869 181 33 34 Reading collected, re-writing distributed wavefunctions 35 36 37 Dynamical matrices for ( 4, 4, 4) uniform grid of q-points 38 ( 8 q-points): 39 N xq(1) xq(2) xq(3) 40 1 0.000000000 0.000000000 0.000000000 41 2 -0.250000000 0.250000000 -0.250000000 42 3 0.500000000 -0.500000000 0.500000000 43 4 0.000000000 0.500000000 0.000000000 44 5 0.750000000 -0.250000000 0.750000000 45 6 0.500000000 0.000000000 0.500000000 46 7 0.000000000 -1.000000000 0.000000000 47 8 -0.500000000 -1.000000000 0.000000000 48 49 Calculation of q = 0.0000000 0.0000000 0.0000000 50 51 Electron-phonon coefficients for Al 52 53 bravais-lattice index = 2 54 lattice parameter (alat) = 7.5000 a.u. 55 unit-cell volume = 105.4688 (a.u.)^3 56 number of atoms/cell = 1 57 number of atomic types = 1 58 kinetic-energy cut-off = 15.0000 Ry 59 charge density cut-off = 60.0000 Ry 60 convergence threshold = 1.0E-10 61 beta = 0.7000 62 number of iterations used = 4 63 Exchange-correlation= PZ 64 ( 1 1 0 0 0 0 0) 65 66 67 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 68 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 69 70 crystal axes: (cart. coord. in units of alat) 71 a(1) = ( -0.5000 0.0000 0.5000 ) 72 a(2) = ( 0.0000 0.5000 0.5000 ) 73 a(3) = ( -0.5000 0.5000 0.0000 ) 74 75 reciprocal axes: (cart. coord. in units 2 pi/alat) 76 b(1) = ( -1.0000 -1.0000 1.0000 ) 77 b(2) = ( 1.0000 1.0000 1.0000 ) 78 b(3) = ( -1.0000 1.0000 -1.0000 ) 79 80 81 Atoms inside the unit cell: 82 83 Cartesian axes 84 85 site n. atom mass positions (alat units) 86 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 87 88 Computing dynamical matrix for 89 q = ( 0.0000000 0.0000000 0.0000000 ) 90 91 49 Sym.Ops. (with q -> -q+G ) 92 93 94 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 95 96 number of k points= 29 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 97 98 PseudoPot. # 1 for Al read from file: 99 ./Al.pz-vbc.UPF 100 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 101 Pseudo is Norm-conserving, Zval = 3.0 102 Generated by new atomic code, or converted to UPF format 103 Using radial grid of 171 points, 2 beta functions with: 104 l(1) = 0 105 l(2) = 1 106 107 Mode symmetry, O_h (m-3m) point group: 108 109 110 Atomic displacements: 111 There are 1 irreducible representations 112 113 Representation 1 3 modes -T_1u G_15 G_4- To be done 114 115 116 PHONON : 0.15s CPU 0.16s WALL 117 118 Reading dVscf from file aldv 119 Reading dynamics matrix from file al.dyn1 120 121 Diagonalizing the dynamical matrix 122 123 q = ( 0.000000000 0.000000000 0.000000000 ) 124 125 ************************************************************************** 126 freq ( 1) = 0.169231 [THz] = 5.644932 [cm-1] 127 freq ( 2) = 0.169231 [THz] = 5.644932 [cm-1] 128 freq ( 3) = 0.169231 [THz] = 5.644932 [cm-1] 129 ************************************************************************** 130 electron-phonon interaction ... 131 132 Gaussian Broadening: 0.005 Ry, ngauss= 0 133 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 134 lambda( 1)= 0.0000 gamma= 0.00 GHz 135 lambda( 2)= 0.0000 gamma= 0.00 GHz 136 lambda( 3)= 0.0000 gamma= 0.00 GHz 137 Gaussian Broadening: 0.010 Ry, ngauss= 0 138 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 139 lambda( 1)= 0.0000 gamma= 0.00 GHz 140 lambda( 2)= 0.0000 gamma= 0.00 GHz 141 lambda( 3)= 0.0000 gamma= 0.00 GHz 142 Gaussian Broadening: 0.015 Ry, ngauss= 0 143 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 144 lambda( 1)= 0.0000 gamma= 0.00 GHz 145 lambda( 2)= 0.0000 gamma= 0.00 GHz 146 lambda( 3)= 0.0000 gamma= 0.00 GHz 147 Gaussian Broadening: 0.020 Ry, ngauss= 0 148 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 149 lambda( 1)= 0.0000 gamma= 0.03 GHz 150 lambda( 2)= 0.0000 gamma= 0.03 GHz 151 lambda( 3)= 0.0000 gamma= 0.03 GHz 152 Gaussian Broadening: 0.025 Ry, ngauss= 0 153 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 154 lambda( 1)= 0.0000 gamma= 0.09 GHz 155 lambda( 2)= 0.0000 gamma= 0.09 GHz 156 lambda( 3)= 0.0000 gamma= 0.09 GHz 157 Gaussian Broadening: 0.030 Ry, ngauss= 0 158 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 159 lambda( 1)= 0.0000 gamma= 0.17 GHz 160 lambda( 2)= 0.0000 gamma= 0.17 GHz 161 lambda( 3)= 0.0000 gamma= 0.17 GHz 162 Gaussian Broadening: 0.035 Ry, ngauss= 0 163 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 164 lambda( 1)= 0.0000 gamma= 0.26 GHz 165 lambda( 2)= 0.0000 gamma= 0.26 GHz 166 lambda( 3)= 0.0000 gamma= 0.26 GHz 167 Gaussian Broadening: 0.040 Ry, ngauss= 0 168 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 169 lambda( 1)= 0.0000 gamma= 0.37 GHz 170 lambda( 2)= 0.0000 gamma= 0.37 GHz 171 lambda( 3)= 0.0000 gamma= 0.37 GHz 172 Gaussian Broadening: 0.045 Ry, ngauss= 0 173 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 174 lambda( 1)= 0.0000 gamma= 0.49 GHz 175 lambda( 2)= 0.0000 gamma= 0.49 GHz 176 lambda( 3)= 0.0000 gamma= 0.49 GHz 177 Gaussian Broadening: 0.050 Ry, ngauss= 0 178 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 179 lambda( 1)= 0.0000 gamma= 0.63 GHz 180 lambda( 2)= 0.0000 gamma= 0.63 GHz 181 lambda( 3)= 0.0000 gamma= 0.63 GHz 182 183 184 Number of q in the star = 1 185 List of q in the star: 186 1 0.000000000 0.000000000 0.000000000 187 188 Calculation of q = -0.2500000 0.2500000 -0.2500000 189 190 Subspace diagonalization in iterative solution of the eigenvalue problem: 191 a serial algorithm will be used 192 193 194 G-vector sticks info 195 -------------------- 196 sticks: dense smooth PW G-vecs: dense smooth PW 197 Sum 121 121 55 869 869 259 198 199 200 Title: 201 Electron-phonon coefficients for Al 202 203 204 bravais-lattice index = 2 205 lattice parameter (alat) = 7.5000 a.u. 206 unit-cell volume = 105.4688 (a.u.)^3 207 number of atoms/cell = 1 208 number of atomic types = 1 209 number of electrons = 3.00 210 number of Kohn-Sham states= 6 211 kinetic-energy cutoff = 15.0000 Ry 212 charge density cutoff = 60.0000 Ry 213 Exchange-correlation= PZ 214 ( 1 1 0 0 0 0 0) 215 216 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 217 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 218 219 crystal axes: (cart. coord. in units of alat) 220 a(1) = ( -0.500000 0.000000 0.500000 ) 221 a(2) = ( 0.000000 0.500000 0.500000 ) 222 a(3) = ( -0.500000 0.500000 0.000000 ) 223 224 reciprocal axes: (cart. coord. in units 2 pi/alat) 225 b(1) = ( -1.000000 -1.000000 1.000000 ) 226 b(2) = ( 1.000000 1.000000 1.000000 ) 227 b(3) = ( -1.000000 1.000000 -1.000000 ) 228 229 230 PseudoPot. # 1 for Al read from file: 231 ./Al.pz-vbc.UPF 232 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 233 Pseudo is Norm-conserving, Zval = 3.0 234 Generated by new atomic code, or converted to UPF format 235 Using radial grid of 171 points, 2 beta functions with: 236 l(1) = 0 237 l(2) = 1 238 239 atomic species valence mass pseudopotential 240 Al 3.00 26.98000 Al( 1.00) 241 242 48 Sym. Ops., with inversion, found 243 244 245 246 Cartesian axes 247 248 site n. atom positions (alat units) 249 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 250 251 number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 252 253 Number of k-points >= 100: set verbosity='high' to print them. 254 255 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 256 257 Estimated max dynamical RAM per process > 0.53 MB 258 259 The potential is recalculated from file : 260 ./_ph0/aluminum.q_2/aluminum.save/charge-density 261 262 Starting wfcs are 4 atomic + 2 random wfcs 263 264 Band Structure Calculation 265 Davidson diagonalization with overlap 266 267 ethr = 3.33E-10, avg # of iterations = 13.6 268 269 total cpu time spent up to now is 2.2 secs 270 271 End of band structure calculation 272 273 Number of k-points >= 100: set verbosity='high' to print the bands. 274 275 the Fermi energy is 8.1776 ev 276 277 Writing output data file ./_ph0/aluminum.q_2/aluminum.save/ 278 279 Electron-phonon coefficients for Al 280 281 bravais-lattice index = 2 282 lattice parameter (alat) = 7.5000 a.u. 283 unit-cell volume = 105.4688 (a.u.)^3 284 number of atoms/cell = 1 285 number of atomic types = 1 286 kinetic-energy cut-off = 15.0000 Ry 287 charge density cut-off = 60.0000 Ry 288 convergence threshold = 1.0E-10 289 beta = 0.7000 290 number of iterations used = 4 291 Exchange-correlation= PZ 292 ( 1 1 0 0 0 0 0) 293 294 295 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 296 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 297 298 crystal axes: (cart. coord. in units of alat) 299 a(1) = ( -0.5000 0.0000 0.5000 ) 300 a(2) = ( 0.0000 0.5000 0.5000 ) 301 a(3) = ( -0.5000 0.5000 0.0000 ) 302 303 reciprocal axes: (cart. coord. in units 2 pi/alat) 304 b(1) = ( -1.0000 -1.0000 1.0000 ) 305 b(2) = ( 1.0000 1.0000 1.0000 ) 306 b(3) = ( -1.0000 1.0000 -1.0000 ) 307 308 309 Atoms inside the unit cell: 310 311 Cartesian axes 312 313 site n. atom mass positions (alat units) 314 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 315 316 Computing dynamical matrix for 317 q = ( -0.2500000 0.2500000 -0.2500000 ) 318 319 6 Sym.Ops. (no q -> -q+G ) 320 321 322 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 323 324 number of k points= 240 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 325 326 PseudoPot. # 1 for Al read from file: 327 ./Al.pz-vbc.UPF 328 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 329 Pseudo is Norm-conserving, Zval = 3.0 330 Generated by new atomic code, or converted to UPF format 331 Using radial grid of 171 points, 2 beta functions with: 332 l(1) = 0 333 l(2) = 1 334 335 Mode symmetry, C_3v (3m) point group: 336 337 338 Atomic displacements: 339 There are 2 irreducible representations 340 341 Representation 1 1 modes -A_1 L_1 To be done 342 343 Representation 2 2 modes -E L_3 To be done 344 345 346 PHONON : 3.43s CPU 3.54s WALL 347 348 Reading dVscf from file aldv 349 Reading dynamics matrix from file al.dyn2 350 351 Diagonalizing the dynamical matrix 352 353 q = ( -0.250000000 0.250000000 -0.250000000 ) 354 355 ************************************************************************** 356 freq ( 1) = 3.512865 [THz] = 117.176558 [cm-1] 357 freq ( 2) = 3.512865 [THz] = 117.176558 [cm-1] 358 freq ( 3) = 6.337242 [THz] = 211.387635 [cm-1] 359 ************************************************************************** 360 electron-phonon interaction ... 361 362 Gaussian Broadening: 0.005 Ry, ngauss= 0 363 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 364 lambda( 1)= 0.0022 gamma= 0.04 GHz 365 lambda( 2)= 0.0023 gamma= 0.04 GHz 366 lambda( 3)= 0.0285 gamma= 1.47 GHz 367 Gaussian Broadening: 0.010 Ry, ngauss= 0 368 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 369 lambda( 1)= 0.0202 gamma= 0.45 GHz 370 lambda( 2)= 0.0209 gamma= 0.46 GHz 371 lambda( 3)= 0.2322 gamma= 16.75 GHz 372 Gaussian Broadening: 0.015 Ry, ngauss= 0 373 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 374 lambda( 1)= 0.0248 gamma= 0.62 GHz 375 lambda( 2)= 0.0253 gamma= 0.63 GHz 376 lambda( 3)= 0.2281 gamma= 18.57 GHz 377 Gaussian Broadening: 0.020 Ry, ngauss= 0 378 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 379 lambda( 1)= 0.0284 gamma= 0.75 GHz 380 lambda( 2)= 0.0282 gamma= 0.75 GHz 381 lambda( 3)= 0.2029 gamma= 17.50 GHz 382 Gaussian Broadening: 0.025 Ry, ngauss= 0 383 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 384 lambda( 1)= 0.0326 gamma= 0.89 GHz 385 lambda( 2)= 0.0321 gamma= 0.88 GHz 386 lambda( 3)= 0.1883 gamma= 16.82 GHz 387 Gaussian Broadening: 0.030 Ry, ngauss= 0 388 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 389 lambda( 1)= 0.0371 gamma= 1.05 GHz 390 lambda( 2)= 0.0366 gamma= 1.03 GHz 391 lambda( 3)= 0.1845 gamma= 16.96 GHz 392 Gaussian Broadening: 0.035 Ry, ngauss= 0 393 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 394 lambda( 1)= 0.0416 gamma= 1.20 GHz 395 lambda( 2)= 0.0410 gamma= 1.19 GHz 396 lambda( 3)= 0.1880 gamma= 17.70 GHz 397 Gaussian Broadening: 0.040 Ry, ngauss= 0 398 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 399 lambda( 1)= 0.0459 gamma= 1.36 GHz 400 lambda( 2)= 0.0452 gamma= 1.34 GHz 401 lambda( 3)= 0.1957 gamma= 18.82 GHz 402 Gaussian Broadening: 0.045 Ry, ngauss= 0 403 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 404 lambda( 1)= 0.0498 gamma= 1.50 GHz 405 lambda( 2)= 0.0489 gamma= 1.47 GHz 406 lambda( 3)= 0.2053 gamma= 20.10 GHz 407 Gaussian Broadening: 0.050 Ry, ngauss= 0 408 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 409 lambda( 1)= 0.0532 gamma= 1.62 GHz 410 lambda( 2)= 0.0521 gamma= 1.59 GHz 411 lambda( 3)= 0.2153 gamma= 21.39 GHz 412 413 414 Number of q in the star = 8 415 List of q in the star: 416 1 -0.250000000 0.250000000 -0.250000000 417 2 0.250000000 -0.250000000 -0.250000000 418 3 0.250000000 -0.250000000 0.250000000 419 4 0.250000000 0.250000000 0.250000000 420 5 -0.250000000 -0.250000000 -0.250000000 421 6 -0.250000000 -0.250000000 0.250000000 422 7 -0.250000000 0.250000000 0.250000000 423 8 0.250000000 0.250000000 -0.250000000 424 425 Calculation of q = 0.5000000 -0.5000000 0.5000000 426 427 G-vector sticks info 428 -------------------- 429 sticks: dense smooth PW G-vecs: dense smooth PW 430 Sum 121 121 61 869 869 331 431 432 433 Title: 434 Electron-phonon coefficients for Al 435 436 437 bravais-lattice index = 2 438 lattice parameter (alat) = 7.5000 a.u. 439 unit-cell volume = 105.4688 (a.u.)^3 440 number of atoms/cell = 1 441 number of atomic types = 1 442 number of electrons = 3.00 443 number of Kohn-Sham states= 6 444 kinetic-energy cutoff = 15.0000 Ry 445 charge density cutoff = 60.0000 Ry 446 Exchange-correlation= PZ 447 ( 1 1 0 0 0 0 0) 448 449 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 450 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 451 452 crystal axes: (cart. coord. in units of alat) 453 a(1) = ( -0.500000 0.000000 0.500000 ) 454 a(2) = ( 0.000000 0.500000 0.500000 ) 455 a(3) = ( -0.500000 0.500000 0.000000 ) 456 457 reciprocal axes: (cart. coord. in units 2 pi/alat) 458 b(1) = ( -1.000000 -1.000000 1.000000 ) 459 b(2) = ( 1.000000 1.000000 1.000000 ) 460 b(3) = ( -1.000000 1.000000 -1.000000 ) 461 462 463 PseudoPot. # 1 for Al read from file: 464 ./Al.pz-vbc.UPF 465 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 466 Pseudo is Norm-conserving, Zval = 3.0 467 Generated by new atomic code, or converted to UPF format 468 Using radial grid of 171 points, 2 beta functions with: 469 l(1) = 0 470 l(2) = 1 471 472 atomic species valence mass pseudopotential 473 Al 3.00 26.98000 Al( 1.00) 474 475 48 Sym. Ops., with inversion, found 476 477 478 479 Cartesian axes 480 481 site n. atom positions (alat units) 482 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 483 484 number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 485 486 Number of k-points >= 100: set verbosity='high' to print them. 487 488 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 489 490 Estimated max dynamical RAM per process > 0.53 MB 491 492 The potential is recalculated from file : 493 ./_ph0/aluminum.q_3/aluminum.save/charge-density 494 495 Starting wfcs are 4 atomic + 2 random wfcs 496 497 Band Structure Calculation 498 Davidson diagonalization with overlap 499 500 ethr = 3.33E-10, avg # of iterations = 13.8 501 502 total cpu time spent up to now is 3.4 secs 503 504 End of band structure calculation 505 506 Number of k-points >= 100: set verbosity='high' to print the bands. 507 508 the Fermi energy is 8.1776 ev 509 510 Writing output data file ./_ph0/aluminum.q_3/aluminum.save/ 511 512 Electron-phonon coefficients for Al 513 514 bravais-lattice index = 2 515 lattice parameter (alat) = 7.5000 a.u. 516 unit-cell volume = 105.4688 (a.u.)^3 517 number of atoms/cell = 1 518 number of atomic types = 1 519 kinetic-energy cut-off = 15.0000 Ry 520 charge density cut-off = 60.0000 Ry 521 convergence threshold = 1.0E-10 522 beta = 0.7000 523 number of iterations used = 4 524 Exchange-correlation= PZ 525 ( 1 1 0 0 0 0 0) 526 527 528 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 529 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 530 531 crystal axes: (cart. coord. in units of alat) 532 a(1) = ( -0.5000 0.0000 0.5000 ) 533 a(2) = ( 0.0000 0.5000 0.5000 ) 534 a(3) = ( -0.5000 0.5000 0.0000 ) 535 536 reciprocal axes: (cart. coord. in units 2 pi/alat) 537 b(1) = ( -1.0000 -1.0000 1.0000 ) 538 b(2) = ( 1.0000 1.0000 1.0000 ) 539 b(3) = ( -1.0000 1.0000 -1.0000 ) 540 541 542 Atoms inside the unit cell: 543 544 Cartesian axes 545 546 site n. atom mass positions (alat units) 547 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 548 549 Computing dynamical matrix for 550 q = ( 0.5000000 -0.5000000 0.5000000 ) 551 552 13 Sym.Ops. (with q -> -q+G ) 553 554 555 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 556 557 number of k points= 130 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 558 559 PseudoPot. # 1 for Al read from file: 560 ./Al.pz-vbc.UPF 561 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 562 Pseudo is Norm-conserving, Zval = 3.0 563 Generated by new atomic code, or converted to UPF format 564 Using radial grid of 171 points, 2 beta functions with: 565 l(1) = 0 566 l(2) = 1 567 568 Mode symmetry, D_3d (-3m) point group: 569 570 571 Atomic displacements: 572 There are 2 irreducible representations 573 574 Representation 1 1 modes -A_2u L_2' To be done 575 576 Representation 2 2 modes -E_u L_3' To be done 577 578 579 PHONON : 6.13s CPU 6.30s WALL 580 581 Reading dVscf from file aldv 582 Reading dynamics matrix from file al.dyn3 583 584 Diagonalizing the dynamical matrix 585 586 q = ( 0.500000000 -0.500000000 0.500000000 ) 587 588 ************************************************************************** 589 freq ( 1) = 4.438808 [THz] = 148.062713 [cm-1] 590 freq ( 2) = 4.438808 [THz] = 148.062713 [cm-1] 591 freq ( 3) = 9.422660 [THz] = 314.306122 [cm-1] 592 ************************************************************************** 593 electron-phonon interaction ... 594 595 Gaussian Broadening: 0.005 Ry, ngauss= 0 596 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 597 lambda( 1)= 0.0000 gamma= 0.00 GHz 598 lambda( 2)= 0.0000 gamma= 0.00 GHz 599 lambda( 3)= 0.0000 gamma= 0.00 GHz 600 Gaussian Broadening: 0.010 Ry, ngauss= 0 601 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 602 lambda( 1)= 0.0293 gamma= 1.04 GHz 603 lambda( 2)= 0.0263 gamma= 0.93 GHz 604 lambda( 3)= 0.0398 gamma= 6.36 GHz 605 Gaussian Broadening: 0.015 Ry, ngauss= 0 606 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 607 lambda( 1)= 0.0674 gamma= 2.69 GHz 608 lambda( 2)= 0.0610 gamma= 2.44 GHz 609 lambda( 3)= 0.1003 gamma= 18.06 GHz 610 Gaussian Broadening: 0.020 Ry, ngauss= 0 611 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 612 lambda( 1)= 0.0786 gamma= 3.33 GHz 613 lambda( 2)= 0.0723 gamma= 3.06 GHz 614 lambda( 3)= 0.1262 gamma= 24.07 GHz 615 Gaussian Broadening: 0.025 Ry, ngauss= 0 616 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 617 lambda( 1)= 0.0833 gamma= 3.65 GHz 618 lambda( 2)= 0.0785 gamma= 3.44 GHz 619 lambda( 3)= 0.1412 gamma= 27.90 GHz 620 Gaussian Broadening: 0.030 Ry, ngauss= 0 621 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 622 lambda( 1)= 0.0860 gamma= 3.88 GHz 623 lambda( 2)= 0.0829 gamma= 3.74 GHz 624 lambda( 3)= 0.1501 gamma= 30.49 GHz 625 Gaussian Broadening: 0.035 Ry, ngauss= 0 626 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 627 lambda( 1)= 0.0876 gamma= 4.05 GHz 628 lambda( 2)= 0.0860 gamma= 3.97 GHz 629 lambda( 3)= 0.1550 gamma= 32.26 GHz 630 Gaussian Broadening: 0.040 Ry, ngauss= 0 631 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 632 lambda( 1)= 0.0888 gamma= 4.19 GHz 633 lambda( 2)= 0.0884 gamma= 4.17 GHz 634 lambda( 3)= 0.1582 gamma= 33.65 GHz 635 Gaussian Broadening: 0.045 Ry, ngauss= 0 636 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 637 lambda( 1)= 0.0898 gamma= 4.31 GHz 638 lambda( 2)= 0.0903 gamma= 4.34 GHz 639 lambda( 3)= 0.1608 gamma= 34.80 GHz 640 Gaussian Broadening: 0.050 Ry, ngauss= 0 641 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 642 lambda( 1)= 0.0904 gamma= 4.41 GHz 643 lambda( 2)= 0.0916 gamma= 4.46 GHz 644 lambda( 3)= 0.1628 gamma= 35.73 GHz 645 646 647 Number of q in the star = 4 648 List of q in the star: 649 1 0.500000000 -0.500000000 0.500000000 650 2 0.500000000 0.500000000 0.500000000 651 3 -0.500000000 0.500000000 0.500000000 652 4 0.500000000 0.500000000 -0.500000000 653 654 Calculation of q = 0.0000000 0.5000000 0.0000000 655 656 G-vector sticks info 657 -------------------- 658 sticks: dense smooth PW G-vecs: dense smooth PW 659 Sum 121 121 55 869 869 259 660 661 662 Title: 663 Electron-phonon coefficients for Al 664 665 666 bravais-lattice index = 2 667 lattice parameter (alat) = 7.5000 a.u. 668 unit-cell volume = 105.4688 (a.u.)^3 669 number of atoms/cell = 1 670 number of atomic types = 1 671 number of electrons = 3.00 672 number of Kohn-Sham states= 6 673 kinetic-energy cutoff = 15.0000 Ry 674 charge density cutoff = 60.0000 Ry 675 Exchange-correlation= PZ 676 ( 1 1 0 0 0 0 0) 677 678 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 679 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 680 681 crystal axes: (cart. coord. in units of alat) 682 a(1) = ( -0.500000 0.000000 0.500000 ) 683 a(2) = ( 0.000000 0.500000 0.500000 ) 684 a(3) = ( -0.500000 0.500000 0.000000 ) 685 686 reciprocal axes: (cart. coord. in units 2 pi/alat) 687 b(1) = ( -1.000000 -1.000000 1.000000 ) 688 b(2) = ( 1.000000 1.000000 1.000000 ) 689 b(3) = ( -1.000000 1.000000 -1.000000 ) 690 691 692 PseudoPot. # 1 for Al read from file: 693 ./Al.pz-vbc.UPF 694 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 695 Pseudo is Norm-conserving, Zval = 3.0 696 Generated by new atomic code, or converted to UPF format 697 Using radial grid of 171 points, 2 beta functions with: 698 l(1) = 0 699 l(2) = 1 700 701 atomic species valence mass pseudopotential 702 Al 3.00 26.98000 Al( 1.00) 703 704 48 Sym. Ops., with inversion, found 705 706 707 708 Cartesian axes 709 710 site n. atom positions (alat units) 711 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 712 713 number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 714 715 Number of k-points >= 100: set verbosity='high' to print them. 716 717 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 718 719 Estimated max dynamical RAM per process > 0.53 MB 720 721 The potential is recalculated from file : 722 ./_ph0/aluminum.q_4/aluminum.save/charge-density 723 724 Starting wfcs are 4 atomic + 2 random wfcs 725 726 Band Structure Calculation 727 Davidson diagonalization with overlap 728 729 ethr = 3.33E-10, avg # of iterations = 13.3 730 731 total cpu time spent up to now is 5.3 secs 732 733 End of band structure calculation 734 735 Number of k-points >= 100: set verbosity='high' to print the bands. 736 737 the Fermi energy is 8.1776 ev 738 739 Writing output data file ./_ph0/aluminum.q_4/aluminum.save/ 740 741 Electron-phonon coefficients for Al 742 743 bravais-lattice index = 2 744 lattice parameter (alat) = 7.5000 a.u. 745 unit-cell volume = 105.4688 (a.u.)^3 746 number of atoms/cell = 1 747 number of atomic types = 1 748 kinetic-energy cut-off = 15.0000 Ry 749 charge density cut-off = 60.0000 Ry 750 convergence threshold = 1.0E-10 751 beta = 0.7000 752 number of iterations used = 4 753 Exchange-correlation= PZ 754 ( 1 1 0 0 0 0 0) 755 756 757 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 758 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 759 760 crystal axes: (cart. coord. in units of alat) 761 a(1) = ( -0.5000 0.0000 0.5000 ) 762 a(2) = ( 0.0000 0.5000 0.5000 ) 763 a(3) = ( -0.5000 0.5000 0.0000 ) 764 765 reciprocal axes: (cart. coord. in units 2 pi/alat) 766 b(1) = ( -1.0000 -1.0000 1.0000 ) 767 b(2) = ( 1.0000 1.0000 1.0000 ) 768 b(3) = ( -1.0000 1.0000 -1.0000 ) 769 770 771 Atoms inside the unit cell: 772 773 Cartesian axes 774 775 site n. atom mass positions (alat units) 776 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 777 778 Computing dynamical matrix for 779 q = ( 0.0000000 0.5000000 0.0000000 ) 780 781 8 Sym.Ops. (no q -> -q+G ) 782 783 784 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 785 786 number of k points= 200 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 787 788 PseudoPot. # 1 for Al read from file: 789 ./Al.pz-vbc.UPF 790 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 791 Pseudo is Norm-conserving, Zval = 3.0 792 Generated by new atomic code, or converted to UPF format 793 Using radial grid of 171 points, 2 beta functions with: 794 l(1) = 0 795 l(2) = 1 796 797 Mode symmetry, C_4v (4mm) point group: 798 799 800 Atomic displacements: 801 There are 2 irreducible representations 802 803 Representation 1 1 modes -A_1 G_1 D_1 To be done 804 805 Representation 2 2 modes -E G_5 D_5 To be done 806 807 808 PHONON : 9.16s CPU 9.42s WALL 809 810 Reading dVscf from file aldv 811 Reading dynamics matrix from file al.dyn4 812 813 Diagonalizing the dynamical matrix 814 815 q = ( 0.000000000 0.500000000 0.000000000 ) 816 817 ************************************************************************** 818 freq ( 1) = 4.200502 [THz] = 140.113680 [cm-1] 819 freq ( 2) = 4.200502 [THz] = 140.113680 [cm-1] 820 freq ( 3) = 6.475071 [THz] = 215.985116 [cm-1] 821 ************************************************************************** 822 electron-phonon interaction ... 823 824 Gaussian Broadening: 0.005 Ry, ngauss= 0 825 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 826 lambda( 1)= 0.0004 gamma= 0.01 GHz 827 lambda( 2)= 0.0004 gamma= 0.01 GHz 828 lambda( 3)= 0.0021 gamma= 0.11 GHz 829 Gaussian Broadening: 0.010 Ry, ngauss= 0 830 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 831 lambda( 1)= 0.0592 gamma= 1.88 GHz 832 lambda( 2)= 0.0592 gamma= 1.88 GHz 833 lambda( 3)= 0.0611 gamma= 4.60 GHz 834 Gaussian Broadening: 0.015 Ry, ngauss= 0 835 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 836 lambda( 1)= 0.1026 gamma= 3.67 GHz 837 lambda( 2)= 0.1026 gamma= 3.67 GHz 838 lambda( 3)= 0.0896 gamma= 7.62 GHz 839 Gaussian Broadening: 0.020 Ry, ngauss= 0 840 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 841 lambda( 1)= 0.1110 gamma= 4.21 GHz 842 lambda( 2)= 0.1110 gamma= 4.21 GHz 843 lambda( 3)= 0.1116 gamma= 10.05 GHz 844 Gaussian Broadening: 0.025 Ry, ngauss= 0 845 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 846 lambda( 1)= 0.1149 gamma= 4.51 GHz 847 lambda( 2)= 0.1149 gamma= 4.51 GHz 848 lambda( 3)= 0.1428 gamma= 13.32 GHz 849 Gaussian Broadening: 0.030 Ry, ngauss= 0 850 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 851 lambda( 1)= 0.1209 gamma= 4.88 GHz 852 lambda( 2)= 0.1209 gamma= 4.88 GHz 853 lambda( 3)= 0.1730 gamma= 16.60 GHz 854 Gaussian Broadening: 0.035 Ry, ngauss= 0 855 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 856 lambda( 1)= 0.1285 gamma= 5.32 GHz 857 lambda( 2)= 0.1285 gamma= 5.32 GHz 858 lambda( 3)= 0.1968 gamma= 19.34 GHz 859 Gaussian Broadening: 0.040 Ry, ngauss= 0 860 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 861 lambda( 1)= 0.1365 gamma= 5.77 GHz 862 lambda( 2)= 0.1365 gamma= 5.77 GHz 863 lambda( 3)= 0.2146 gamma= 21.55 GHz 864 Gaussian Broadening: 0.045 Ry, ngauss= 0 865 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 866 lambda( 1)= 0.1438 gamma= 6.18 GHz 867 lambda( 2)= 0.1438 gamma= 6.18 GHz 868 lambda( 3)= 0.2282 gamma= 23.33 GHz 869 Gaussian Broadening: 0.050 Ry, ngauss= 0 870 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 871 lambda( 1)= 0.1498 gamma= 6.54 GHz 872 lambda( 2)= 0.1498 gamma= 6.54 GHz 873 lambda( 3)= 0.2386 gamma= 24.74 GHz 874 875 876 Number of q in the star = 6 877 List of q in the star: 878 1 0.000000000 0.500000000 0.000000000 879 2 0.000000000 -0.500000000 0.000000000 880 3 0.500000000 0.000000000 0.000000000 881 4 0.000000000 0.000000000 0.500000000 882 5 0.000000000 0.000000000 -0.500000000 883 6 -0.500000000 0.000000000 0.000000000 884 885 Calculation of q = 0.7500000 -0.2500000 0.7500000 886 887 G-vector sticks info 888 -------------------- 889 sticks: dense smooth PW G-vecs: dense smooth PW 890 Sum 121 121 61 869 869 339 891 892 893 Title: 894 Electron-phonon coefficients for Al 895 896 897 bravais-lattice index = 2 898 lattice parameter (alat) = 7.5000 a.u. 899 unit-cell volume = 105.4688 (a.u.)^3 900 number of atoms/cell = 1 901 number of atomic types = 1 902 number of electrons = 3.00 903 number of Kohn-Sham states= 6 904 kinetic-energy cutoff = 15.0000 Ry 905 charge density cutoff = 60.0000 Ry 906 Exchange-correlation= PZ 907 ( 1 1 0 0 0 0 0) 908 909 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 910 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 911 912 crystal axes: (cart. coord. in units of alat) 913 a(1) = ( -0.500000 0.000000 0.500000 ) 914 a(2) = ( 0.000000 0.500000 0.500000 ) 915 a(3) = ( -0.500000 0.500000 0.000000 ) 916 917 reciprocal axes: (cart. coord. in units 2 pi/alat) 918 b(1) = ( -1.000000 -1.000000 1.000000 ) 919 b(2) = ( 1.000000 1.000000 1.000000 ) 920 b(3) = ( -1.000000 1.000000 -1.000000 ) 921 922 923 PseudoPot. # 1 for Al read from file: 924 ./Al.pz-vbc.UPF 925 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 926 Pseudo is Norm-conserving, Zval = 3.0 927 Generated by new atomic code, or converted to UPF format 928 Using radial grid of 171 points, 2 beta functions with: 929 l(1) = 0 930 l(2) = 1 931 932 atomic species valence mass pseudopotential 933 Al 3.00 26.98000 Al( 1.00) 934 935 48 Sym. Ops., with inversion, found 936 937 938 939 Cartesian axes 940 941 site n. atom positions (alat units) 942 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 943 944 number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 945 946 Number of k-points >= 100: set verbosity='high' to print them. 947 948 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 949 950 Estimated max dynamical RAM per process > 0.53 MB 951 952 The potential is recalculated from file : 953 ./_ph0/aluminum.q_5/aluminum.save/charge-density 954 955 Starting wfcs are 4 atomic + 2 random wfcs 956 957 Band Structure Calculation 958 Davidson diagonalization with overlap 959 960 ethr = 3.33E-10, avg # of iterations = 13.4 961 962 total cpu time spent up to now is 10.5 secs 963 964 End of band structure calculation 965 966 Number of k-points >= 100: set verbosity='high' to print the bands. 967 968 the Fermi energy is 8.1776 ev 969 970 Writing output data file ./_ph0/aluminum.q_5/aluminum.save/ 971 972 Electron-phonon coefficients for Al 973 974 bravais-lattice index = 2 975 lattice parameter (alat) = 7.5000 a.u. 976 unit-cell volume = 105.4688 (a.u.)^3 977 number of atoms/cell = 1 978 number of atomic types = 1 979 kinetic-energy cut-off = 15.0000 Ry 980 charge density cut-off = 60.0000 Ry 981 convergence threshold = 1.0E-10 982 beta = 0.7000 983 number of iterations used = 4 984 Exchange-correlation= PZ 985 ( 1 1 0 0 0 0 0) 986 987 988 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 989 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 990 991 crystal axes: (cart. coord. in units of alat) 992 a(1) = ( -0.5000 0.0000 0.5000 ) 993 a(2) = ( 0.0000 0.5000 0.5000 ) 994 a(3) = ( -0.5000 0.5000 0.0000 ) 995 996 reciprocal axes: (cart. coord. in units 2 pi/alat) 997 b(1) = ( -1.0000 -1.0000 1.0000 ) 998 b(2) = ( 1.0000 1.0000 1.0000 ) 999 b(3) = ( -1.0000 1.0000 -1.0000 ) 1000 1001 1002 Atoms inside the unit cell: 1003 1004 Cartesian axes 1005 1006 site n. atom mass positions (alat units) 1007 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 1008 1009 Computing dynamical matrix for 1010 q = ( 0.7500000 -0.2500000 0.7500000 ) 1011 1012 2 Sym.Ops. (no q -> -q+G ) 1013 1014 1015 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 1016 1017 number of k points= 576 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1018 1019 PseudoPot. # 1 for Al read from file: 1020 ./Al.pz-vbc.UPF 1021 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1022 Pseudo is Norm-conserving, Zval = 3.0 1023 Generated by new atomic code, or converted to UPF format 1024 Using radial grid of 171 points, 2 beta functions with: 1025 l(1) = 0 1026 l(2) = 1 1027 1028 Mode symmetry, C_s (m) point group: 1029 1030 1031 Atomic displacements: 1032 There are 3 irreducible representations 1033 1034 Representation 1 1 modes -A' To be done 1035 1036 Representation 2 1 modes -A' To be done 1037 1038 Representation 3 1 modes -A'' To be done 1039 1040 1041 PHONON : 15.67s CPU 16.14s WALL 1042 1043 Reading dVscf from file aldv 1044 Reading dynamics matrix from file al.dyn5 1045 1046 Diagonalizing the dynamical matrix 1047 1048 q = ( 0.750000000 -0.250000000 0.750000000 ) 1049 1050 ************************************************************************** 1051 freq ( 1) = 5.392366 [THz] = 179.869983 [cm-1] 1052 freq ( 2) = 6.718298 [THz] = 224.098299 [cm-1] 1053 freq ( 3) = 8.795520 [THz] = 293.386982 [cm-1] 1054 ************************************************************************** 1055 electron-phonon interaction ... 1056 1057 Gaussian Broadening: 0.005 Ry, ngauss= 0 1058 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 1059 lambda( 1)= 0.0085 gamma= 0.32 GHz 1060 lambda( 2)= 0.0210 gamma= 1.21 GHz 1061 lambda( 3)= 0.0283 gamma= 2.80 GHz 1062 Gaussian Broadening: 0.010 Ry, ngauss= 0 1063 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 1064 lambda( 1)= 0.0619 gamma= 3.23 GHz 1065 lambda( 2)= 0.1348 gamma= 10.93 GHz 1066 lambda( 3)= 0.2010 gamma= 27.94 GHz 1067 Gaussian Broadening: 0.015 Ry, ngauss= 0 1068 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 1069 lambda( 1)= 0.0789 gamma= 4.65 GHz 1070 lambda( 2)= 0.1335 gamma= 12.22 GHz 1071 lambda( 3)= 0.2252 gamma= 35.33 GHz 1072 Gaussian Broadening: 0.020 Ry, ngauss= 0 1073 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 1074 lambda( 1)= 0.0855 gamma= 5.34 GHz 1075 lambda( 2)= 0.1171 gamma= 11.35 GHz 1076 lambda( 3)= 0.2246 gamma= 37.33 GHz 1077 Gaussian Broadening: 0.025 Ry, ngauss= 0 1078 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 1079 lambda( 1)= 0.0864 gamma= 5.59 GHz 1080 lambda( 2)= 0.1046 gamma= 10.50 GHz 1081 lambda( 3)= 0.2162 gamma= 37.21 GHz 1082 Gaussian Broadening: 0.030 Ry, ngauss= 0 1083 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 1084 lambda( 1)= 0.0867 gamma= 5.77 GHz 1085 lambda( 2)= 0.0976 gamma= 10.08 GHz 1086 lambda( 3)= 0.2084 gamma= 36.88 GHz 1087 Gaussian Broadening: 0.035 Ry, ngauss= 0 1088 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 1089 lambda( 1)= 0.0876 gamma= 5.97 GHz 1090 lambda( 2)= 0.0945 gamma= 10.00 GHz 1091 lambda( 3)= 0.2035 gamma= 36.92 GHz 1092 Gaussian Broadening: 0.040 Ry, ngauss= 0 1093 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 1094 lambda( 1)= 0.0889 gamma= 6.19 GHz 1095 lambda( 2)= 0.0938 gamma= 10.14 GHz 1096 lambda( 3)= 0.2015 gamma= 37.33 GHz 1097 Gaussian Broadening: 0.045 Ry, ngauss= 0 1098 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 1099 lambda( 1)= 0.0904 gamma= 6.41 GHz 1100 lambda( 2)= 0.0943 gamma= 10.38 GHz 1101 lambda( 3)= 0.2014 gamma= 37.98 GHz 1102 Gaussian Broadening: 0.050 Ry, ngauss= 0 1103 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 1104 lambda( 1)= 0.0918 gamma= 6.60 GHz 1105 lambda( 2)= 0.0955 gamma= 10.66 GHz 1106 lambda( 3)= 0.2023 gamma= 38.70 GHz 1107 1108 1109 Number of q in the star = 24 1110 List of q in the star: 1111 1 0.750000000 -0.250000000 0.750000000 1112 2 0.750000000 -0.250000000 -0.750000000 1113 3 -0.750000000 -0.250000000 -0.750000000 1114 4 -0.750000000 -0.250000000 0.750000000 1115 5 -0.750000000 0.250000000 -0.750000000 1116 6 -0.250000000 0.750000000 -0.750000000 1117 7 -0.750000000 0.750000000 -0.250000000 1118 8 0.750000000 0.250000000 0.750000000 1119 9 -0.750000000 0.250000000 0.750000000 1120 10 0.750000000 0.250000000 -0.750000000 1121 11 -0.750000000 0.750000000 0.250000000 1122 12 -0.250000000 0.750000000 0.750000000 1123 13 0.250000000 0.750000000 -0.750000000 1124 14 -0.250000000 -0.750000000 -0.750000000 1125 15 0.750000000 0.750000000 -0.250000000 1126 16 0.750000000 -0.750000000 0.250000000 1127 17 -0.750000000 -0.750000000 -0.250000000 1128 18 0.250000000 -0.750000000 0.750000000 1129 19 -0.750000000 -0.750000000 0.250000000 1130 20 0.250000000 0.750000000 0.750000000 1131 21 -0.250000000 -0.750000000 0.750000000 1132 22 0.750000000 0.750000000 0.250000000 1133 23 0.250000000 -0.750000000 -0.750000000 1134 24 0.750000000 -0.750000000 -0.250000000 1135 1136 Calculation of q = 0.5000000 0.0000000 0.5000000 1137 1138 G-vector sticks info 1139 -------------------- 1140 sticks: dense smooth PW G-vecs: dense smooth PW 1141 Sum 121 121 61 869 869 307 1142 1143 1144 Title: 1145 Electron-phonon coefficients for Al 1146 1147 1148 bravais-lattice index = 2 1149 lattice parameter (alat) = 7.5000 a.u. 1150 unit-cell volume = 105.4688 (a.u.)^3 1151 number of atoms/cell = 1 1152 number of atomic types = 1 1153 number of electrons = 3.00 1154 number of Kohn-Sham states= 6 1155 kinetic-energy cutoff = 15.0000 Ry 1156 charge density cutoff = 60.0000 Ry 1157 Exchange-correlation= PZ 1158 ( 1 1 0 0 0 0 0) 1159 1160 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 1161 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1162 1163 crystal axes: (cart. coord. in units of alat) 1164 a(1) = ( -0.500000 0.000000 0.500000 ) 1165 a(2) = ( 0.000000 0.500000 0.500000 ) 1166 a(3) = ( -0.500000 0.500000 0.000000 ) 1167 1168 reciprocal axes: (cart. coord. in units 2 pi/alat) 1169 b(1) = ( -1.000000 -1.000000 1.000000 ) 1170 b(2) = ( 1.000000 1.000000 1.000000 ) 1171 b(3) = ( -1.000000 1.000000 -1.000000 ) 1172 1173 1174 PseudoPot. # 1 for Al read from file: 1175 ./Al.pz-vbc.UPF 1176 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1177 Pseudo is Norm-conserving, Zval = 3.0 1178 Generated by new atomic code, or converted to UPF format 1179 Using radial grid of 171 points, 2 beta functions with: 1180 l(1) = 0 1181 l(2) = 1 1182 1183 atomic species valence mass pseudopotential 1184 Al 3.00 26.98000 Al( 1.00) 1185 1186 48 Sym. Ops., with inversion, found 1187 1188 1189 1190 Cartesian axes 1191 1192 site n. atom positions (alat units) 1193 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 1194 1195 number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1196 1197 Number of k-points >= 100: set verbosity='high' to print them. 1198 1199 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 1200 1201 Estimated max dynamical RAM per process > 0.53 MB 1202 1203 The potential is recalculated from file : 1204 ./_ph0/aluminum.q_6/aluminum.save/charge-density 1205 1206 Starting wfcs are 4 atomic + 2 random wfcs 1207 1208 Band Structure Calculation 1209 Davidson diagonalization with overlap 1210 1211 ethr = 3.33E-10, avg # of iterations = 13.4 1212 1213 total cpu time spent up to now is 13.5 secs 1214 1215 End of band structure calculation 1216 1217 Number of k-points >= 100: set verbosity='high' to print the bands. 1218 1219 the Fermi energy is 8.1776 ev 1220 1221 Writing output data file ./_ph0/aluminum.q_6/aluminum.save/ 1222 1223 Electron-phonon coefficients for Al 1224 1225 bravais-lattice index = 2 1226 lattice parameter (alat) = 7.5000 a.u. 1227 unit-cell volume = 105.4688 (a.u.)^3 1228 number of atoms/cell = 1 1229 number of atomic types = 1 1230 kinetic-energy cut-off = 15.0000 Ry 1231 charge density cut-off = 60.0000 Ry 1232 convergence threshold = 1.0E-10 1233 beta = 0.7000 1234 number of iterations used = 4 1235 Exchange-correlation= PZ 1236 ( 1 1 0 0 0 0 0) 1237 1238 1239 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 1240 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1241 1242 crystal axes: (cart. coord. in units of alat) 1243 a(1) = ( -0.5000 0.0000 0.5000 ) 1244 a(2) = ( 0.0000 0.5000 0.5000 ) 1245 a(3) = ( -0.5000 0.5000 0.0000 ) 1246 1247 reciprocal axes: (cart. coord. in units 2 pi/alat) 1248 b(1) = ( -1.0000 -1.0000 1.0000 ) 1249 b(2) = ( 1.0000 1.0000 1.0000 ) 1250 b(3) = ( -1.0000 1.0000 -1.0000 ) 1251 1252 1253 Atoms inside the unit cell: 1254 1255 Cartesian axes 1256 1257 site n. atom mass positions (alat units) 1258 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 1259 1260 Computing dynamical matrix for 1261 q = ( 0.5000000 0.0000000 0.5000000 ) 1262 1263 4 Sym.Ops. (no q -> -q+G ) 1264 1265 1266 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 1267 1268 number of k points= 328 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1269 1270 PseudoPot. # 1 for Al read from file: 1271 ./Al.pz-vbc.UPF 1272 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1273 Pseudo is Norm-conserving, Zval = 3.0 1274 Generated by new atomic code, or converted to UPF format 1275 Using radial grid of 171 points, 2 beta functions with: 1276 l(1) = 0 1277 l(2) = 1 1278 1279 Mode symmetry, C_2v (mm2) point group: 1280 1281 1282 Atomic displacements: 1283 There are 3 irreducible representations 1284 1285 Representation 1 1 modes -A_1 D_1 S_1 To be done 1286 1287 Representation 2 1 modes -B_1 D_3 S_3 To be done 1288 1289 Representation 3 1 modes -B_2 D_4 S_4 To be done 1290 1291 1292 PHONON : 21.09s CPU 21.71s WALL 1293 1294 Reading dVscf from file aldv 1295 Reading dynamics matrix from file al.dyn6 1296 1297 Diagonalizing the dynamical matrix 1298 1299 q = ( 0.500000000 0.000000000 0.500000000 ) 1300 1301 ************************************************************************** 1302 freq ( 1) = 4.864117 [THz] = 162.249465 [cm-1] 1303 freq ( 2) = 6.528764 [THz] = 217.776128 [cm-1] 1304 freq ( 3) = 8.467440 [THz] = 282.443411 [cm-1] 1305 ************************************************************************** 1306 electron-phonon interaction ... 1307 1308 Gaussian Broadening: 0.005 Ry, ngauss= 0 1309 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 1310 lambda( 1)= 0.0231 gamma= 0.70 GHz 1311 lambda( 2)= 0.0561 gamma= 3.06 GHz 1312 lambda( 3)= 1.3275 gamma= 121.72 GHz 1313 Gaussian Broadening: 0.010 Ry, ngauss= 0 1314 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 1315 lambda( 1)= 0.0651 gamma= 2.77 GHz 1316 lambda( 2)= 0.0805 gamma= 6.17 GHz 1317 lambda( 3)= 0.8798 gamma= 113.35 GHz 1318 Gaussian Broadening: 0.015 Ry, ngauss= 0 1319 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 1320 lambda( 1)= 0.0534 gamma= 2.56 GHz 1321 lambda( 2)= 0.1119 gamma= 9.67 GHz 1322 lambda( 3)= 0.5477 gamma= 79.62 GHz 1323 Gaussian Broadening: 0.020 Ry, ngauss= 0 1324 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 1325 lambda( 1)= 0.0426 gamma= 2.17 GHz 1326 lambda( 2)= 0.1258 gamma= 11.52 GHz 1327 lambda( 3)= 0.3882 gamma= 59.80 GHz 1328 Gaussian Broadening: 0.025 Ry, ngauss= 0 1329 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 1330 lambda( 1)= 0.0364 gamma= 1.91 GHz 1331 lambda( 2)= 0.1254 gamma= 11.90 GHz 1332 lambda( 3)= 0.3071 gamma= 48.99 GHz 1333 Gaussian Broadening: 0.030 Ry, ngauss= 0 1334 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 1335 lambda( 1)= 0.0336 gamma= 1.82 GHz 1336 lambda( 2)= 0.1248 gamma= 12.17 GHz 1337 lambda( 3)= 0.2649 gamma= 43.46 GHz 1338 Gaussian Broadening: 0.035 Ry, ngauss= 0 1339 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 1340 lambda( 1)= 0.0326 gamma= 1.81 GHz 1341 lambda( 2)= 0.1264 gamma= 12.63 GHz 1342 lambda( 3)= 0.2426 gamma= 40.79 GHz 1343 Gaussian Broadening: 0.040 Ry, ngauss= 0 1344 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 1345 lambda( 1)= 0.0325 gamma= 1.84 GHz 1346 lambda( 2)= 0.1291 gamma= 13.18 GHz 1347 lambda( 3)= 0.2302 gamma= 39.53 GHz 1348 Gaussian Broadening: 0.045 Ry, ngauss= 0 1349 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 1350 lambda( 1)= 0.0328 gamma= 1.89 GHz 1351 lambda( 2)= 0.1319 gamma= 13.71 GHz 1352 lambda( 3)= 0.2225 gamma= 38.89 GHz 1353 Gaussian Broadening: 0.050 Ry, ngauss= 0 1354 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 1355 lambda( 1)= 0.0332 gamma= 1.94 GHz 1356 lambda( 2)= 0.1343 gamma= 14.15 GHz 1357 lambda( 3)= 0.2170 gamma= 38.48 GHz 1358 1359 1360 Number of q in the star = 12 1361 List of q in the star: 1362 1 0.500000000 0.000000000 0.500000000 1363 2 -0.500000000 0.000000000 0.500000000 1364 3 -0.500000000 0.000000000 -0.500000000 1365 4 0.500000000 0.000000000 -0.500000000 1366 5 0.000000000 0.500000000 -0.500000000 1367 6 -0.500000000 0.500000000 0.000000000 1368 7 0.000000000 0.500000000 0.500000000 1369 8 0.000000000 -0.500000000 -0.500000000 1370 9 0.500000000 0.500000000 0.000000000 1371 10 0.500000000 -0.500000000 0.000000000 1372 11 -0.500000000 -0.500000000 0.000000000 1373 12 0.000000000 -0.500000000 0.500000000 1374 1375 Calculation of q = 0.0000000 -1.0000000 0.0000000 1376 1377 G-vector sticks info 1378 -------------------- 1379 sticks: dense smooth PW G-vecs: dense smooth PW 1380 Sum 121 121 61 869 869 331 1381 1382 1383 Title: 1384 Electron-phonon coefficients for Al 1385 1386 1387 bravais-lattice index = 2 1388 lattice parameter (alat) = 7.5000 a.u. 1389 unit-cell volume = 105.4688 (a.u.)^3 1390 number of atoms/cell = 1 1391 number of atomic types = 1 1392 number of electrons = 3.00 1393 number of Kohn-Sham states= 6 1394 kinetic-energy cutoff = 15.0000 Ry 1395 charge density cutoff = 60.0000 Ry 1396 Exchange-correlation= PZ 1397 ( 1 1 0 0 0 0 0) 1398 1399 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 1400 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1401 1402 crystal axes: (cart. coord. in units of alat) 1403 a(1) = ( -0.500000 0.000000 0.500000 ) 1404 a(2) = ( 0.000000 0.500000 0.500000 ) 1405 a(3) = ( -0.500000 0.500000 0.000000 ) 1406 1407 reciprocal axes: (cart. coord. in units 2 pi/alat) 1408 b(1) = ( -1.000000 -1.000000 1.000000 ) 1409 b(2) = ( 1.000000 1.000000 1.000000 ) 1410 b(3) = ( -1.000000 1.000000 -1.000000 ) 1411 1412 1413 PseudoPot. # 1 for Al read from file: 1414 ./Al.pz-vbc.UPF 1415 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1416 Pseudo is Norm-conserving, Zval = 3.0 1417 Generated by new atomic code, or converted to UPF format 1418 Using radial grid of 171 points, 2 beta functions with: 1419 l(1) = 0 1420 l(2) = 1 1421 1422 atomic species valence mass pseudopotential 1423 Al 3.00 26.98000 Al( 1.00) 1424 1425 48 Sym. Ops., with inversion, found 1426 1427 1428 1429 Cartesian axes 1430 1431 site n. atom positions (alat units) 1432 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 1433 1434 number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1435 1436 Number of k-points >= 100: set verbosity='high' to print them. 1437 1438 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 1439 1440 Estimated max dynamical RAM per process > 0.53 MB 1441 1442 The potential is recalculated from file : 1443 ./_ph0/aluminum.q_7/aluminum.save/charge-density 1444 1445 Starting wfcs are 4 atomic + 2 random wfcs 1446 1447 Band Structure Calculation 1448 Davidson diagonalization with overlap 1449 1450 ethr = 3.33E-10, avg # of iterations = 13.2 1451 1452 total cpu time spent up to now is 14.6 secs 1453 1454 End of band structure calculation 1455 1456 Number of k-points >= 100: set verbosity='high' to print the bands. 1457 1458 the Fermi energy is 8.1776 ev 1459 1460 Writing output data file ./_ph0/aluminum.q_7/aluminum.save/ 1461 1462 Electron-phonon coefficients for Al 1463 1464 bravais-lattice index = 2 1465 lattice parameter (alat) = 7.5000 a.u. 1466 unit-cell volume = 105.4688 (a.u.)^3 1467 number of atoms/cell = 1 1468 number of atomic types = 1 1469 kinetic-energy cut-off = 15.0000 Ry 1470 charge density cut-off = 60.0000 Ry 1471 convergence threshold = 1.0E-10 1472 beta = 0.7000 1473 number of iterations used = 4 1474 Exchange-correlation= PZ 1475 ( 1 1 0 0 0 0 0) 1476 1477 1478 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 1479 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1480 1481 crystal axes: (cart. coord. in units of alat) 1482 a(1) = ( -0.5000 0.0000 0.5000 ) 1483 a(2) = ( 0.0000 0.5000 0.5000 ) 1484 a(3) = ( -0.5000 0.5000 0.0000 ) 1485 1486 reciprocal axes: (cart. coord. in units 2 pi/alat) 1487 b(1) = ( -1.0000 -1.0000 1.0000 ) 1488 b(2) = ( 1.0000 1.0000 1.0000 ) 1489 b(3) = ( -1.0000 1.0000 -1.0000 ) 1490 1491 1492 Atoms inside the unit cell: 1493 1494 Cartesian axes 1495 1496 site n. atom mass positions (alat units) 1497 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 1498 1499 Computing dynamical matrix for 1500 q = ( 0.0000000 -1.0000000 0.0000000 ) 1501 1502 17 Sym.Ops. (with q -> -q+G ) 1503 1504 1505 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 1506 1507 number of k points= 118 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1508 1509 PseudoPot. # 1 for Al read from file: 1510 ./Al.pz-vbc.UPF 1511 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1512 Pseudo is Norm-conserving, Zval = 3.0 1513 Generated by new atomic code, or converted to UPF format 1514 Using radial grid of 171 points, 2 beta functions with: 1515 l(1) = 0 1516 l(2) = 1 1517 1518 Mode symmetry, D_4h(4/mmm) point group: 1519 1520 1521 Atomic displacements: 1522 There are 2 irreducible representations 1523 1524 Representation 1 1 modes -A_2u X_4' M_4' To be done 1525 1526 Representation 2 2 modes -E_u X_5' M_5' To be done 1527 1528 1529 PHONON : 23.91s CPU 24.60s WALL 1530 1531 Reading dVscf from file aldv 1532 Reading dynamics matrix from file al.dyn7 1533 1534 Diagonalizing the dynamical matrix 1535 1536 q = ( 0.000000000 -1.000000000 0.000000000 ) 1537 1538 ************************************************************************** 1539 freq ( 1) = 6.062807 [THz] = 202.233476 [cm-1] 1540 freq ( 2) = 6.062807 [THz] = 202.233476 [cm-1] 1541 freq ( 3) = 9.881161 [THz] = 329.600048 [cm-1] 1542 ************************************************************************** 1543 electron-phonon interaction ... 1544 1545 Gaussian Broadening: 0.005 Ry, ngauss= 0 1546 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 1547 lambda( 1)= 0.0244 gamma= 1.15 GHz 1548 lambda( 2)= 0.0244 gamma= 1.15 GHz 1549 lambda( 3)= 0.0002 gamma= 0.02 GHz 1550 Gaussian Broadening: 0.010 Ry, ngauss= 0 1551 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 1552 lambda( 1)= 0.1841 gamma= 12.16 GHz 1553 lambda( 2)= 0.1841 gamma= 12.16 GHz 1554 lambda( 3)= 0.0906 gamma= 15.89 GHz 1555 Gaussian Broadening: 0.015 Ry, ngauss= 0 1556 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 1557 lambda( 1)= 0.1730 gamma= 12.89 GHz 1558 lambda( 2)= 0.1728 gamma= 12.88 GHz 1559 lambda( 3)= 0.1863 gamma= 36.88 GHz 1560 Gaussian Broadening: 0.020 Ry, ngauss= 0 1561 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 1562 lambda( 1)= 0.1524 gamma= 12.03 GHz 1563 lambda( 2)= 0.1518 gamma= 11.99 GHz 1564 lambda( 3)= 0.2008 gamma= 42.11 GHz 1565 Gaussian Broadening: 0.025 Ry, ngauss= 0 1566 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 1567 lambda( 1)= 0.1402 gamma= 11.47 GHz 1568 lambda( 2)= 0.1392 gamma= 11.38 GHz 1569 lambda( 3)= 0.1846 gamma= 40.11 GHz 1570 Gaussian Broadening: 0.030 Ry, ngauss= 0 1571 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 1572 lambda( 1)= 0.1319 gamma= 11.09 GHz 1573 lambda( 2)= 0.1306 gamma= 10.98 GHz 1574 lambda( 3)= 0.1656 gamma= 37.00 GHz 1575 Gaussian Broadening: 0.035 Ry, ngauss= 0 1576 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 1577 lambda( 1)= 0.1255 gamma= 10.81 GHz 1578 lambda( 2)= 0.1241 gamma= 10.69 GHz 1579 lambda( 3)= 0.1526 gamma= 34.93 GHz 1580 Gaussian Broadening: 0.040 Ry, ngauss= 0 1581 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 1582 lambda( 1)= 0.1206 gamma= 10.62 GHz 1583 lambda( 2)= 0.1191 gamma= 10.48 GHz 1584 lambda( 3)= 0.1459 gamma= 34.11 GHz 1585 Gaussian Broadening: 0.045 Ry, ngauss= 0 1586 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 1587 lambda( 1)= 0.1171 gamma= 10.49 GHz 1588 lambda( 2)= 0.1155 gamma= 10.35 GHz 1589 lambda( 3)= 0.1431 gamma= 34.07 GHz 1590 Gaussian Broadening: 0.050 Ry, ngauss= 0 1591 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 1592 lambda( 1)= 0.1147 gamma= 10.43 GHz 1593 lambda( 2)= 0.1130 gamma= 10.27 GHz 1594 lambda( 3)= 0.1425 gamma= 34.40 GHz 1595 1596 1597 Number of q in the star = 3 1598 List of q in the star: 1599 1 0.000000000 -1.000000000 0.000000000 1600 2 -1.000000000 0.000000000 0.000000000 1601 3 0.000000000 0.000000000 -1.000000000 1602 1603 Calculation of q = -0.5000000 -1.0000000 0.0000000 1604 1605 G-vector sticks info 1606 -------------------- 1607 sticks: dense smooth PW G-vecs: dense smooth PW 1608 Sum 121 121 61 869 869 331 1609 1610 1611 Title: 1612 Electron-phonon coefficients for Al 1613 1614 1615 bravais-lattice index = 2 1616 lattice parameter (alat) = 7.5000 a.u. 1617 unit-cell volume = 105.4688 (a.u.)^3 1618 number of atoms/cell = 1 1619 number of atomic types = 1 1620 number of electrons = 3.00 1621 number of Kohn-Sham states= 6 1622 kinetic-energy cutoff = 15.0000 Ry 1623 charge density cutoff = 60.0000 Ry 1624 Exchange-correlation= PZ 1625 ( 1 1 0 0 0 0 0) 1626 1627 celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000 1628 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 1629 1630 crystal axes: (cart. coord. in units of alat) 1631 a(1) = ( -0.500000 0.000000 0.500000 ) 1632 a(2) = ( 0.000000 0.500000 0.500000 ) 1633 a(3) = ( -0.500000 0.500000 0.000000 ) 1634 1635 reciprocal axes: (cart. coord. in units 2 pi/alat) 1636 b(1) = ( -1.000000 -1.000000 1.000000 ) 1637 b(2) = ( 1.000000 1.000000 1.000000 ) 1638 b(3) = ( -1.000000 1.000000 -1.000000 ) 1639 1640 1641 PseudoPot. # 1 for Al read from file: 1642 ./Al.pz-vbc.UPF 1643 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1644 Pseudo is Norm-conserving, Zval = 3.0 1645 Generated by new atomic code, or converted to UPF format 1646 Using radial grid of 171 points, 2 beta functions with: 1647 l(1) = 0 1648 l(2) = 1 1649 1650 atomic species valence mass pseudopotential 1651 Al 3.00 26.98000 Al( 1.00) 1652 1653 48 Sym. Ops., with inversion, found 1654 1655 1656 1657 Cartesian axes 1658 1659 site n. atom positions (alat units) 1660 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 1661 1662 number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1663 1664 Number of k-points >= 100: set verbosity='high' to print them. 1665 1666 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 1667 1668 Estimated max dynamical RAM per process > 0.53 MB 1669 1670 The potential is recalculated from file : 1671 ./_ph0/aluminum.q_8/aluminum.save/charge-density 1672 1673 Starting wfcs are 4 atomic + 2 random wfcs 1674 1675 Band Structure Calculation 1676 Davidson diagonalization with overlap 1677 1678 ethr = 3.33E-10, avg # of iterations = 13.3 1679 1680 total cpu time spent up to now is 16.2 secs 1681 1682 End of band structure calculation 1683 1684 Number of k-points >= 100: set verbosity='high' to print the bands. 1685 1686 the Fermi energy is 8.1776 ev 1687 1688 Writing output data file ./_ph0/aluminum.q_8/aluminum.save/ 1689 1690 Electron-phonon coefficients for Al 1691 1692 bravais-lattice index = 2 1693 lattice parameter (alat) = 7.5000 a.u. 1694 unit-cell volume = 105.4688 (a.u.)^3 1695 number of atoms/cell = 1 1696 number of atomic types = 1 1697 kinetic-energy cut-off = 15.0000 Ry 1698 charge density cut-off = 60.0000 Ry 1699 convergence threshold = 1.0E-10 1700 beta = 0.7000 1701 number of iterations used = 4 1702 Exchange-correlation= PZ 1703 ( 1 1 0 0 0 0 0) 1704 1705 1706 celldm(1)= 7.50000 celldm(2)= 0.00000 celldm(3)= 0.00000 1707 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 1708 1709 crystal axes: (cart. coord. in units of alat) 1710 a(1) = ( -0.5000 0.0000 0.5000 ) 1711 a(2) = ( 0.0000 0.5000 0.5000 ) 1712 a(3) = ( -0.5000 0.5000 0.0000 ) 1713 1714 reciprocal axes: (cart. coord. in units 2 pi/alat) 1715 b(1) = ( -1.0000 -1.0000 1.0000 ) 1716 b(2) = ( 1.0000 1.0000 1.0000 ) 1717 b(3) = ( -1.0000 1.0000 -1.0000 ) 1718 1719 1720 Atoms inside the unit cell: 1721 1722 Cartesian axes 1723 1724 site n. atom mass positions (alat units) 1725 1 Al 26.9800 tau( 1) = ( 0.00000 0.00000 0.00000 ) 1726 1727 Computing dynamical matrix for 1728 q = ( -0.5000000 -1.0000000 0.0000000 ) 1729 1730 8 Sym.Ops. (no q -> -q+G ) 1731 1732 1733 G cutoff = 85.4897 ( 869 G-vectors) FFT grid: ( 15, 15, 15) 1734 1735 number of k points= 174 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 1736 1737 PseudoPot. # 1 for Al read from file: 1738 ./Al.pz-vbc.UPF 1739 MD5 check sum: f06ceae8da0fe5c02c98e3688433298c 1740 Pseudo is Norm-conserving, Zval = 3.0 1741 Generated by new atomic code, or converted to UPF format 1742 Using radial grid of 171 points, 2 beta functions with: 1743 l(1) = 0 1744 l(2) = 1 1745 1746 Mode symmetry, D_2d (-42m) point group: 1747 1748 1749 Atomic displacements: 1750 There are 2 irreducible representations 1751 1752 Representation 1 1 modes -B_2 X_3 W_2 To be done 1753 1754 Representation 2 2 modes -E X_5 W_3 To be done 1755 1756 1757 PHONON : 26.66s CPU 27.42s WALL 1758 1759 Reading dVscf from file aldv 1760 Reading dynamics matrix from file al.dyn8 1761 1762 Diagonalizing the dynamical matrix 1763 1764 q = ( -0.500000000 -1.000000000 0.000000000 ) 1765 1766 ************************************************************************** 1767 freq ( 1) = 6.453902 [THz] = 215.278984 [cm-1] 1768 freq ( 2) = 7.608435 [THz] = 253.790089 [cm-1] 1769 freq ( 3) = 7.608435 [THz] = 253.790089 [cm-1] 1770 ************************************************************************** 1771 electron-phonon interaction ... 1772 1773 Gaussian Broadening: 0.005 Ry, ngauss= 0 1774 DOS = 1.339210 states/spin/Ry/Unit Cell at Ef= 8.321794 eV 1775 lambda( 1)= 0.0002 gamma= 0.01 GHz 1776 lambda( 2)= 0.0004 gamma= 0.03 GHz 1777 lambda( 3)= 0.0004 gamma= 0.03 GHz 1778 Gaussian Broadening: 0.010 Ry, ngauss= 0 1779 DOS = 1.881761 states/spin/Ry/Unit Cell at Ef= 8.327154 eV 1780 lambda( 1)= 0.0336 gamma= 2.51 GHz 1781 lambda( 2)= 0.0634 gamma= 6.60 GHz 1782 lambda( 3)= 0.0634 gamma= 6.60 GHz 1783 Gaussian Broadening: 0.015 Ry, ngauss= 0 1784 DOS = 2.123229 states/spin/Ry/Unit Cell at Ef= 8.328622 eV 1785 lambda( 1)= 0.0693 gamma= 5.85 GHz 1786 lambda( 2)= 0.1079 gamma= 12.67 GHz 1787 lambda( 3)= 0.1080 gamma= 12.68 GHz 1788 Gaussian Broadening: 0.020 Ry, ngauss= 0 1789 DOS = 2.249739 states/spin/Ry/Unit Cell at Ef= 8.324320 eV 1790 lambda( 1)= 0.0748 gamma= 6.69 GHz 1791 lambda( 2)= 0.1141 gamma= 14.19 GHz 1792 lambda( 3)= 0.1147 gamma= 14.27 GHz 1793 Gaussian Broadening: 0.025 Ry, ngauss= 0 1794 DOS = 2.329803 states/spin/Ry/Unit Cell at Ef= 8.317862 eV 1795 lambda( 1)= 0.0727 gamma= 6.74 GHz 1796 lambda( 2)= 0.1154 gamma= 14.86 GHz 1797 lambda( 3)= 0.1166 gamma= 15.01 GHz 1798 Gaussian Broadening: 0.030 Ry, ngauss= 0 1799 DOS = 2.396029 states/spin/Ry/Unit Cell at Ef= 8.311297 eV 1800 lambda( 1)= 0.0706 gamma= 6.73 GHz 1801 lambda( 2)= 0.1196 gamma= 15.83 GHz 1802 lambda( 3)= 0.1210 gamma= 16.02 GHz 1803 Gaussian Broadening: 0.035 Ry, ngauss= 0 1804 DOS = 2.455226 states/spin/Ry/Unit Cell at Ef= 8.305263 eV 1805 lambda( 1)= 0.0701 gamma= 6.84 GHz 1806 lambda( 2)= 0.1268 gamma= 17.20 GHz 1807 lambda( 3)= 0.1282 gamma= 17.40 GHz 1808 Gaussian Broadening: 0.040 Ry, ngauss= 0 1809 DOS = 2.507873 states/spin/Ry/Unit Cell at Ef= 8.299956 eV 1810 lambda( 1)= 0.0711 gamma= 7.09 GHz 1811 lambda( 2)= 0.1359 gamma= 18.84 GHz 1812 lambda( 3)= 0.1374 gamma= 19.05 GHz 1813 Gaussian Broadening: 0.045 Ry, ngauss= 0 1814 DOS = 2.552966 states/spin/Ry/Unit Cell at Ef= 8.295412 eV 1815 lambda( 1)= 0.0731 gamma= 7.43 GHz 1816 lambda( 2)= 0.1455 gamma= 20.53 GHz 1817 lambda( 3)= 0.1469 gamma= 20.73 GHz 1818 Gaussian Broadening: 0.050 Ry, ngauss= 0 1819 DOS = 2.589582 states/spin/Ry/Unit Cell at Ef= 8.291554 eV 1820 lambda( 1)= 0.0756 gamma= 7.79 GHz 1821 lambda( 2)= 0.1542 gamma= 22.07 GHz 1822 lambda( 3)= 0.1556 gamma= 22.28 GHz 1823 1824 1825 Number of q in the star = 6 1826 List of q in the star: 1827 1 -0.500000000 -1.000000000 0.000000000 1828 2 0.000000000 1.000000000 0.500000000 1829 3 0.000000000 -1.000000000 -0.500000000 1830 4 0.500000000 1.000000000 0.000000000 1831 5 -1.000000000 -0.500000000 0.000000000 1832 6 0.000000000 -0.500000000 -1.000000000 1833 1834 init_run : 0.06s CPU 0.06s WALL ( 7 calls) 1835 electrons : 15.38s CPU 15.93s WALL ( 7 calls) 1836 1837 Called by init_run: 1838 wfcinit : 0.00s CPU 0.00s WALL ( 7 calls) 1839 potinit : 0.00s CPU 0.00s WALL ( 7 calls) 1840 hinit0 : 0.03s CPU 0.03s WALL ( 7 calls) 1841 1842 Called by electrons: 1843 c_bands : 15.37s CPU 15.92s WALL ( 7 calls) 1844 v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls) 1845 1846 Called by c_bands: 1847 init_us_2 : 0.09s CPU 0.10s WALL ( 4925 calls) 1848 cegterg : 14.14s CPU 14.61s WALL ( 1845 calls) 1849 1850 Called by sum_band: 1851 1852 Called by *egterg: 1853 h_psi : 10.79s CPU 11.03s WALL ( 27346 calls) 1854 g_psi : 0.13s CPU 0.16s WALL ( 23735 calls) 1855 cdiaghg : 2.81s CPU 2.97s WALL ( 25501 calls) 1856 1857 Called by h_psi: 1858 h_psi:calbec : 0.21s CPU 0.23s WALL ( 27346 calls) 1859 vloc_psi : 10.31s CPU 10.49s WALL ( 27346 calls) 1860 add_vuspsi : 0.16s CPU 0.17s WALL ( 27346 calls) 1861 1862 General routines 1863 calbec : 0.19s CPU 0.19s WALL ( 30994 calls) 1864 fft : 0.01s CPU 0.01s WALL ( 24 calls) 1865 ffts : 0.11s CPU 0.12s WALL ( 2736 calls) 1866 fftw : 12.09s CPU 12.11s WALL ( 297142 calls) 1867 davcio : 0.03s CPU 0.07s WALL ( 8079 calls) 1868 1869 Parallel routines 1870 1871 PHONON : 28.02s CPU 28.79s WALL 1872 1873 INITIALIZATION: 1874 phq_setup : 0.03s CPU 0.03s WALL ( 8 calls) 1875 phq_init : 0.06s CPU 0.07s WALL ( 8 calls) 1876 1877 phq_init : 0.06s CPU 0.07s WALL ( 8 calls) 1878 init_vloc : 0.00s CPU 0.00s WALL ( 8 calls) 1879 init_us_1 : 0.02s CPU 0.02s WALL ( 8 calls) 1880 1881 1882 1883 1884 dvqpsi_us : 1.73s CPU 1.77s WALL ( 2736 calls) 1885 1886 dvqpsi_us : 1.73s CPU 1.77s WALL ( 2736 calls) 1887 dvqpsi_us_on : 0.08s CPU 0.08s WALL ( 2736 calls) 1888 1889 1890 h_psi : 10.79s CPU 11.03s WALL ( 27346 calls) 1891 1892 h_psi : 10.79s CPU 11.03s WALL ( 27346 calls) 1893 add_vuspsi : 0.16s CPU 0.17s WALL ( 27346 calls) 1894 1895 1896 1897 General routines 1898 calbec : 0.19s CPU 0.19s WALL ( 30994 calls) 1899 fft : 0.01s CPU 0.01s WALL ( 24 calls) 1900 ffts : 0.11s CPU 0.12s WALL ( 2736 calls) 1901 fftw : 12.09s CPU 12.11s WALL ( 297142 calls) 1902 davcio : 0.03s CPU 0.07s WALL ( 8079 calls) 1903 1904 1905 PHONON : 28.02s CPU 28.79s WALL 1906 1907 1908 This run was terminated on: 14:54:16 20Mar2020 1909 1910=------------------------------------------------------------------------------= 1911 JOB DONE. 1912=------------------------------------------------------------------------------= 1913