1 2 BerkeleyGW trunk revision 7030 3 Sigma code, Complex version, run on 28-Jun-2016 at 21:47:57 -0700 4 5 ..o. 6 .oxxo. 7 .oxxxxo... 8 oxxxxxxo. 9 .oxxxxxxx. 10 .ooooooxxo.. 11 .oooooooxo.. 12 .oooooxxo... 13 .........oxooo...... 14 ............................ 15 ................................. 16 .................................... 17 . ..oo. .... .................................oooxxxxxxxo. 18 .............oxxxx@ox@@@x@x.....................o...........ooooooooooxx. 19 .o.........oox@x.oo........xxx@@............ooxxxxo..........ooooxxxxxoxo 20 .x........x@xxo...............o@xxo........oxxx@@@xoooooooooooooooxxxo... 21 .o......ox@@o..................oox@o.....ooxxx@xoooxxxxxxxoooooooooooo.... 22 o..ooooo@@xoooo....ooo...........x@o.....ooxxxxo .oxxxxxxxxxxooooooo.... 23 . .oooo@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@....ooooox. .oxx@@@@@xxoo........ 24 .ooooxxxxxxxooooooxooooooooooooooxo...oooooxx. ..ox@xxxoo......... 25 .ooooooxxxx@xoooooooooooooxxoooooooooooxxxxx. .oxxooooooooxxo. 26 .oooooxxxxx@@@xxxxxxxxxxxxxxxxxxxxxxxxoxxxxo. .oxxxxxxxxo. 27 ....oooxxxxx@@@xo..oxxx@@@@@@xxxxoxxoooooooxx. .oxxxoo.. 28 .....ooxxxx@@xo. ........ .ooooooooxxo 29 ..oooxxxx@@@o .oooooooxoo. 30 ....oxooxxxxx. .ooo..oooo. 31 .....o.ooxxxxxo. .oooooooxo. 32 ......ooooxxxxxxo. .ooooooxoo.. 33........ooxxxxxxxo.. .o....oxoo... 34.......ooooxxxxxxxo. ........oooo. 35.ooooooo..ooxxxxoooo. .........ooo... 36..oxo...ooooxxxoooo.. .ooo......oooo... 37 .ooooo....o. .oxxxoo....ooo.... 38 .oooooo... ...ooooo...ooo.. 39 ... .oo....... 40 ....ooo... 41 __ __ 42 ______ [ | [ | ._____ _ _ 43|_ _ \ | | _ | | / ___ \| | | | 44 | |_) | .---. _. _.| | / | .---. | | .---. _ _ / / \_|\ \ /\ / / 45 | __'./ /__\\[ /`\_| '' < / /__\\ | |/ /__\\| \ | | | _____ \ \/ \/ / 46 _| |__| | \__. | | | |`\ \ | \___. | || \___. \ \/ / \ \.___| | \ /\ / 47|_______/ \.__./[_] [__| \_] \.__./[___]\.__./ \ / \.____./ \/ \/ 48 / / 49 /_/ 50-------------------------------------------------------------------------------- 51 Please cite the following papers when using results from BerkeleyGW: 52 53 Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L. 54 Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package 55 for the Calculation of the Quasiparticle and Optical Properties of Materials 56 and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012) 57 58 Mark S. Hybertsen and Steven G. Louie, "Electron correlation in semiconductors 59 and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390 60 (1986) 61 62 Michael Rohlfing and Steven G. Louie, "Electron-hole excitations and optical 63 spectra from first principles," Phys. Rev. B 62, 4927 (2000) 64-------------------------------------------------------------------------------- 65 66 Running MPI version (parallel) 67 Running with 24 MPI task(s) 68 Using OpenMP. Number of threads per MPI task: 2 69 70 Compilation flags: 71 - Compiler: INTEL 72 - Para. flags: MPI, OMP 73 - Math flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5 74 - Debug flags: 75 76 Running with verbosity level 1 (default). 77 78 Using the Generalized Plasmon Pole model 79 80 We are communicating via MPI 81 82 Computing CH as a partial sum over empty bands 83 84 Running with semiconductor screening 85 86 We are using a truncated Coulomb interaction: Cell Box 87 88 Cutoff for Monte-Carlo average of Coulomb potential: 1.000E-012 Ry 89 90 Reading exchange-correlation matrix elements from vxc.dat file 91 92 Treating W within the Hybertsen-Louie Generalized Plasmon Pole model 93 94 Memory available: 2558.2 MB per PE 95 96 Read from eps0mat.h5: 97 - Number of G-vectors in the charge-density grid: 145165 98 - Max. number of G-vectors for dielectric matrices: 1237 99 - Cutoff of the dielectric matrix (Ry): 10.000 100 - Number of imaginary frequencies: 0 101 - Total number of frequencies: 1 102 - Frequency dependence: 0 103 - Number of q-points: 1 104 - Q grid: 1 1 1 105 106 Reading header of WFN_inner 107 Highest occupied band (unshifted grid) = 5 108 Valence max (unshifted grid) = -8.555236 eV 109 Conduction min (unshifted grid) = -1.640096 eV 110 Middle energy (unshifted grid) = -5.097666 eV 111 Fermi energy (unshifted grid) = -5.097666 eV 112 113 114 Calculation parameters: 115 - Cutoff of the bare Coulomb interaction (Ry): 60.00 116 - Cutoff of the screened Coulomb interaction (Ry): 10.00 117 - Number of G-vectors up to the bare int. cutoff: 18037 118 - Number of G-vectors up to the screened int. cutoff: 1237 119 - Total number of bands in the calculation: 499 120 - Number of fully occupied valence bands: 5 121 - Number of partially occ. conduction bands: 0 122 123 Memory required for execution: 45.4 MB per PE 124 Memory required for vcoul: 5.6 MB per PE 125 126 Number of electrons per unit cell (from ifmax) = 10.000000 127 Number of electrons per unit cell (from occupations) = 10.000000 128 Plasma Frequency = .466008 Ry 129 130 Q-grid symmetries are not being used. 131 132 Parallelization report: 133 - Using 24 processor(s), 1 pool(s), 24 processor(s) per pool. 134 - Each pool is computing 37 diagonal sigma matrix element(s). 135 - Each pool is computing 0 off-diagonal sigma matrix element(s). 136 - Each pool is holding 16 to 21 band(s). 137 - Note: distribution is not ideal because the total number of bands 138 (499) is not divisible by the number of processors per pool (24). 139 140 141 Started reading wavefunctions (WFN_inner) with 499 state(s) at 21:47:58. 142 [ 21:47:58 | 0% ] state 1 / 499. 143 [ 21:47:58 | 0% ] state 3 / 499, remaining: 1 s. 144 [ 21:47:58 | 10% ] state 50 / 499, remaining: 1 s. 145 [ 21:47:58 | 20% ] state 100 / 499, remaining: 0 s. 146 [ 21:47:58 | 30% ] state 150 / 499, remaining: 0 s. 147 [ 21:47:58 | 40% ] state 200 / 499, remaining: 0 s. 148 [ 21:47:58 | 50% ] state 250 / 499, remaining: 0 s. 149 [ 21:47:58 | 60% ] state 300 / 499, remaining: 0 s. 150 [ 21:47:58 | 70% ] state 350 / 499, remaining: 0 s. 151 [ 21:47:58 | 80% ] state 400 / 499, remaining: 0 s. 152 [ 21:47:58 | 90% ] state 450 / 499, remaining: 0 s. 153 [ 21:47:58 | 100% ] state 499 / 499, remaining: 0 s. 154 Finished reading wavefunctions (WFN_inner) at 21:47:58. 155 Elapsed time: 0 s. 156 157 158 Scissors parameters: 159 - Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 160 - Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 161 162 Scissors parameters (outer): 163 - Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 164 - Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 165 166 167 Data for sum rule: 168 - rho(0,1) = 10.000000 electrons 169 - wp = 6.340366 eV 170 171 Number of bands to compute diagonal self-energy matrix elements: 37 172 Bands: 173 - 1 174 - 2 175 - 3 176 - 4 177 - 5 178 - 6 179 - 7 180 - 8 181 - 9 182 - 10 183 - 11 184 - 12 185 - 13 186 - 14 187 - 15 188 - 16 189 - 17 190 - 18 191 - 19 192 - 20 193 - 21 194 - 22 195 - 23 196 - 24 197 - 25 198 - 26 199 - 27 200 - 28 201 - 29 202 - 30 203 - 31 204 - 32 205 - 33 206 - 34 207 - 35 208 - 36 209 - 37 210 Number of off-diagonal bands to compute self-energy matrix elements: 0 211 212 213 Total number of frequencies in the dielectric matrix: 1 214 Number of imag. frequencies in the dielectric matrix: 0 215 216 217 Started reading eps0mat.h5 with 1 q-point(s) at 21:47:58. 218 [ 21:47:58 | 0% ] q-point 1 / 1. 219 Finished reading eps0mat.h5 at 21:47:59. 220 Elapsed time: 1 s. 221 222 Number of k-points in WFN_inner: 1 223 Number of k-points in the full BZ of WFN_inner: 1 224 No k+G sampling uniformity to check, given selected truncation scheme. 225 226================================================================================ 227 21:47:59 Dealing with k = 0.000000 0.000000 0.000000 1 / 1 228================================================================================ 229 230 Reading vxc.dat 231 Number of q-points in the irreducible BZ(k) (nrq): 1 232 233 Started calculating Sigma with 37 block(s) at 21:47:59. 234 [ 21:47:59 | 0% ] block 1 / 37. 235 [ 21:48:01 | 5% ] block 3 / 37, remaining: 40 s. 236 [ 21:48:02 | 8% ] block 4 / 37, remaining: 39 s. 237 [ 21:48:07 | 19% ] block 8 / 37, remaining: 34 s. 238 [ 21:48:12 | 30% ] block 12 / 37, remaining: 30 s. 239 [ 21:48:15 | 38% ] block 15 / 37, remaining: 26 s. 240 [ 21:48:20 | 49% ] block 19 / 37, remaining: 22 s. 241 [ 21:48:24 | 59% ] block 23 / 37, remaining: 17 s. 242 [ 21:48:28 | 68% ] block 26 / 37, remaining: 14 s. 243 [ 21:48:32 | 78% ] block 30 / 37, remaining: 9 s. 244 [ 21:48:37 | 89% ] block 34 / 37, remaining: 5 s. 245 Finished calculating Sigma at 21:48:41. 246 Elapsed time: 42 s. 247 248 Unsymmetrized values for ik = 1 spin = 1 249 250 n Emf Eo Vxc X SX-X CH Cor Sig 251 1 -28.703 -28.703 -20.560 -33.269 12.353 -6.691 5.663 -27.606 252 2 -13.613 -13.613 -18.816 -27.116 9.183 -6.643 2.541 -24.576 253 3 -11.537 -11.537 -17.577 -23.316 6.720 -6.055 0.665 -22.651 254 4 -11.537 -11.537 -17.577 -23.316 6.720 -6.055 0.665 -22.651 255 5 -8.555 -8.555 -13.801 -19.428 5.756 -5.523 0.233 -19.195 256 6 -1.640 -1.640 -13.752 -7.572 4.250 -5.496 -1.246 -8.818 257 7 -1.640 -1.640 -13.752 -7.572 4.250 -5.496 -1.246 -8.818 258 8 -0.065 -0.065 -1.801 -0.580 0.270 -0.502 -0.232 -0.812 259 9 2.361 2.361 -2.072 -0.444 0.186 -0.521 -0.335 -0.778 260 10 2.530 2.530 -1.325 -0.120 0.038 -0.259 -0.222 -0.342 261 11 2.703 2.703 -2.182 -0.488 0.200 -0.610 -0.410 -0.898 262 12 2.703 2.703 -2.182 -0.488 0.200 -0.610 -0.410 -0.898 263 13 2.787 2.787 -1.829 -0.435 0.205 -0.476 -0.272 -0.706 264 14 3.655 3.655 -1.882 -0.622 0.304 -0.600 -0.296 -0.918 265 15 4.851 4.851 -2.375 -0.347 0.123 -0.599 -0.476 -0.823 266 16 5.524 5.524 -1.855 -0.482 0.222 -0.519 -0.298 -0.779 267 17 5.548 5.548 -2.283 -0.531 0.230 -0.604 -0.375 -0.906 268 18 5.548 5.548 -2.283 -0.531 0.230 -0.604 -0.375 -0.906 269 19 5.697 5.697 -1.119 -0.110 0.041 -0.230 -0.190 -0.300 270 20 5.727 5.727 -1.283 -0.145 0.057 -0.257 -0.200 -0.344 271 21 5.727 5.727 -1.283 -0.145 0.057 -0.257 -0.200 -0.344 272 22 5.733 5.733 -1.061 -0.037 0.006 -0.179 -0.173 -0.210 273 23 6.092 6.092 -2.274 -0.671 0.336 -0.707 -0.372 -1.043 274 24 6.093 6.093 -2.414 -0.548 0.257 -0.798 -0.540 -1.089 275 25 6.093 6.093 -2.414 -0.548 0.257 -0.798 -0.540 -1.089 276 26 7.395 7.395 -2.279 -0.719 0.364 -0.794 -0.430 -1.149 277 27 8.280 8.280 -1.618 -0.187 0.072 -0.368 -0.296 -0.484 278 28 8.301 8.301 -1.575 -0.110 0.029 -0.367 -0.338 -0.448 279 29 8.754 8.754 -1.655 -0.305 0.129 -0.422 -0.294 -0.598 280 30 8.754 8.754 -1.655 -0.305 0.129 -0.422 -0.294 -0.598 281 31 8.763 8.763 -2.425 -0.708 0.372 -0.794 -0.422 -1.131 282 32 9.044 9.044 -1.691 -0.240 0.102 -0.473 -0.370 -0.610 283 33 9.044 9.044 -1.691 -0.240 0.102 -0.473 -0.370 -0.610 284 34 9.480 9.480 -2.128 -0.472 0.242 -0.620 -0.378 -0.850 285 35 9.960 9.960 -3.660 -0.814 0.373 -1.164 -0.791 -1.605 286 36 11.188 11.188 -3.265 -0.926 0.445 -1.015 -0.570 -1.496 287 37 11.735 11.735 -2.505 -0.513 0.237 -0.750 -0.513 -1.026 288 289 Symmetrized values from band-averaging: 290 291 k = 0.000000 0.000000 0.000000 ik = 1 spin = 1 292 293 n Emf Eo Vxc X Cor Eqp0 Eqp1 Znk 294 1 -28.703 -28.703 -20.560 -33.269 5.663 -35.749 -34.547 0.829 295 2 -13.613 -13.613 -18.816 -27.116 2.541 -19.373 -18.785 0.898 296 3 -11.537 -11.537 -17.577 -23.316 0.665 -16.611 -16.151 0.909 297 4 -11.537 -11.537 -17.577 -23.316 0.665 -16.611 -16.151 0.909 298 5 -8.555 -8.555 -13.801 -19.428 0.233 -13.949 -13.479 0.913 299 6 -1.640 -1.640 -13.752 -7.572 -1.246 3.294 2.926 0.925 300 7 -1.640 -1.640 -13.752 -7.572 -1.246 3.294 2.926 0.925 301 8 -0.065 -0.065 -1.801 -0.580 -0.232 0.924 0.915 0.990 302 9 2.361 2.361 -2.072 -0.444 -0.335 3.655 3.640 0.988 303 10 2.530 2.530 -1.325 -0.120 -0.222 3.513 3.506 0.993 304 11 2.703 2.703 -2.182 -0.488 -0.410 3.987 3.970 0.987 305 12 2.703 2.703 -2.182 -0.488 -0.410 3.987 3.970 0.987 306 13 2.787 2.787 -1.829 -0.435 -0.272 3.909 3.897 0.990 307 14 3.655 3.655 -1.882 -0.622 -0.296 4.620 4.609 0.989 308 15 4.851 4.851 -2.375 -0.347 -0.476 6.403 6.380 0.985 309 16 5.524 5.524 -1.855 -0.482 -0.298 6.600 6.588 0.990 310 17 5.548 5.548 -2.283 -0.531 -0.375 6.925 6.906 0.986 311 18 5.548 5.548 -2.283 -0.531 -0.375 6.925 6.906 0.986 312 19 5.697 5.697 -1.119 -0.110 -0.190 6.517 6.512 0.994 313 20 5.727 5.727 -1.283 -0.145 -0.200 6.666 6.659 0.993 314 21 5.727 5.727 -1.283 -0.145 -0.200 6.666 6.659 0.993 315 22 5.733 5.733 -1.061 -0.037 -0.173 6.584 6.579 0.994 316 23 6.092 6.092 -2.274 -0.671 -0.372 7.323 7.307 0.987 317 24 6.093 6.093 -2.414 -0.548 -0.540 7.418 7.396 0.983 318 25 6.093 6.093 -2.414 -0.548 -0.540 7.418 7.396 0.983 319 26 7.395 7.395 -2.279 -0.719 -0.430 8.524 8.508 0.985 320 27 8.280 8.280 -1.618 -0.187 -0.296 9.414 9.403 0.990 321 28 8.301 8.301 -1.575 -0.110 -0.338 9.428 9.416 0.989 322 29 8.754 8.754 -1.655 -0.305 -0.294 9.811 9.799 0.989 323 30 8.754 8.754 -1.655 -0.305 -0.294 9.811 9.799 0.989 324 31 8.763 8.763 -2.425 -0.708 -0.422 10.057 10.038 0.985 325 32 9.044 9.044 -1.691 -0.240 -0.370 10.125 10.112 0.988 326 33 9.044 9.044 -1.691 -0.240 -0.370 10.125 10.112 0.988 327 34 9.480 9.480 -2.128 -0.472 -0.378 10.758 10.742 0.987 328 35 9.960 9.960 -3.660 -0.814 -0.791 12.015 11.966 0.976 329 36 11.188 11.188 -3.265 -0.926 -0.570 12.957 12.920 0.979 330 37 11.735 11.735 -2.505 -0.513 -0.513 13.214 13.187 0.982 331 332================================================================================ 333 334 n = band index. 335 Emf = "inner" mean-field energy eigenvalue used to construct Sigma(E), 336 read from WFN_inner. 337 Eo = "outer" mean-field energy eigenvalue where we center the evaluation 338 frequency grid {E} of Sigma(E). Defaults to Emf, unless 339 you use WFN_outer and eqp_outer.dat / scissors_outer. 340 Vxc = exchange-correlation pot., calculated from VXC or read from vxc.dat. 341 X = bare exchange. 342 SX = screened exchange contrib. to Sigma(E) at energy E=Eo 343 CH = Coulomb hole contrib. to Sigma(E) at energy E=Eo 344 Cor = SX-X + CH = correlation portion of Sigma(E) at energy E=Eo. 345 Sig = X + Cor = self energy, Sigma(E), at energy E=Eo. 346 Eqp0 = on-shell QP energy = Emf - Vxc + Sig(Eo) 347 Eqp0 is *not* the recommended quantity to use for QP properties. 348 Eqp1 = off-shell solution to the linearized Dyson`s equation 349 = Eqp0 + (dSig/dE) / (1 - dSig/dE) * (Eqp0 - Eo), 350 or a full linear interpolation if more freq. points where computed. 351 Eqp1 is the recommended quantity to use for QP properties. 352 Znk = quasiparticle renormalization factor 353 354 Notes on the finite_difference_form from sigma.inp file: 355 none : -2 => dSig/dE = 0 (skip the expansion) 356 backward: -1 => dSig/dE = (Sig(Eo) - Sig(Eo-dE)) / dE 357 central : 0 => dSig/dE = (Sig(Eo+dE) - Sig(Eo-dE)) / (2*dE) 358 forward : 1 => dSig/dE = (Sig(Eo+dE) - Sig(Eo)) / dE 359 default : 2 => forward for diagonal and none for off-diagonal 360 dE is finite_difference_spacing from Sigma.inp file. 361 We are using the form #2 with dE = 1.000 eV. 362 363 General notes: 364 - All energies are reported here in eV. 365 - Both Emf and Vxc contain the average pot. Vxc0, so Vxc0 doesn`t affect Sigma. 366 - Eqp1 and Eqp0 are Eqs. (36-37) from Hybertsen & Louie PRB 34 5390. 367 - We recommend you use Eqp1 for QP properties of materials. 368 369================================================================================ 370 371 372WARNING: |Eqp0 - Eo| > finite_difference_spacing. Linear extrapolation for eqp1 373may be inaccurate. You should test the validity of eqp1 by rerunning the 374calculation with the self energy evaluated at the eqp0 energies. For that, 375use the eqp_outer.dat file, created with eqp.py script and point WFN_outer to 376WFN_inner, if you were not already using WFN_outer. 377 378 379 CPU (s) WALL (s) # 380 381FULLBZ: 0.000 0.002 2 382IRRBZ: 0.000 0.000 1 383SUBGRP: 0.000 0.000 1 384GMAP: 0.000 0.004 1 385INPUT: 0.530 0.762 1 386INPUT I/O 0.120 0.289 504 387INPUT COMM 0.050 0.063 504 388INPUT (READ): 0.220 0.413 502 389INPUT (WRITE): 0.000 0.005 499 390INPUT_OUTER: 0.000 0.000 1 391GENWF: 0.020 0.012 1 392WF COMM: 0.000 0.000 1 393WF_CH COMM: 0.000 0.000 0 394EPSCOPY: 0.370 0.546 1 395EPSCOPY IO: 0.360 0.482 1 396EPSCOPY COMM: 0.000 0.000 0 397READ NEPS: 0.000 0.015 1 398EPSREAD: 0.010 0.005 1 399MTXEL: 49.880 25.082 37 400MTXEL_CH: 0.000 0.000 0 401MTXEL COMM: 0.000 0.000 1 402VCOUL: 0.330 0.230 1 403VXC: 0.000 0.018 2 404BARE X: 0.080 0.030 38 405MTXEL_COR TOT: 34.070 17.109 37 406M.COR INIT: 0.030 0.012 37 407M.COR EPSINIT: 0.320 0.163 37 408M.COR COMM: 1.060 0.440 888 409M.COR PP PREP: 0.150 0.074 1144 410M.COR SX+CH: 32.510 16.430 18463 411M.COR RA SX: 0.000 0.000 0 412M.COR RA CH: 0.000 0.000 0 413M.COR RA CH2: 0.000 0.000 0 414M.COR RA SUM: 0.000 0.000 0 415M.COR CD RES: 0.000 0.000 0 416M.COR CD INT: 0.000 0.000 0 417M.COR CD SUM: 0.000 0.000 0 418M.COR REMAIN: 0.000 0.000 0 419FFT ZERO 3.830 1.916 814 420FFT PUT 0.530 0.297 814 421FFT PLAN 0.870 0.446 2461 422FFT EXEC 37.670 18.822 2461 423FFT MLTPLY 5.270 2.705 777 424 425TOTAL: 85.350 43.883 426 427