1 2 BerkeleyGW trunk revision 7008 3 Sigma code, Complex version, run on 25-Apr-2016 at 18:43:27 -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 32 MPI task(s) 68 Using OpenMP. Number of threads per MPI task: 1 69 70 Compilation flags: 71 - Compiler: INTEL 72 - Para. flags: MPI, OMP 73 - Math flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5 74 - Debug flags: 75 76 Using the Generalized Plasmon Pole model 77 78 We are communicating via MPI 79 80 Computing CH as a partial sum over empty bands with the static remainder 81 82 Running with metal screening 83 84 We are using a truncated Coulomb interaction: Cell Wire 85 86 WARNING: Metal screening usually should have number_partial_occup > 0. 87 Cutoff for Monte-Carlo average of Coulomb potential: 1.000E-12 Ry 88 89 Reading exchange-correlation matrix elements from vxc.dat file 90 91 Treating W within the Hybertsen-Louie Generalized Plasmon Pole model 92 93 Memory available: 3921.1 MB per PE 94 95 Read from eps0mat.h5: 96 - Number of G-vectors in the charge-density grid: 226283 97 - Max. number of G-vectors for dielectric matrices: 873 98 - Cutoff of the dielectric matrix (Ry): 6.000 99 - Number of imaginary frequencies: 0 100 - Total number of frequencies: 1 101 - Frequency dependence: 0 102 - Number of q-points: 1 103 - Q grid: 1 1 128 104 105 Read from epsmat.h5: 106 - Number of G-vectors in the charge-density grid: 226283 107 - Max. number of G-vectors for dielectric matrices: 940 108 - Cutoff of the dielectric matrix: 6.000 109 - Number of imaginary frequencies: 0 110 - Total number of frequencies: 1 111 - Frequency dependence: 0 112 - Number of q-points: 31 113 - Q grid: 1 1 32 114 115 Reading header of WFN_inner 116 Highest occupied band (unshifted grid) = 40 117 Valence max (unshifted grid) = -.740513 eV 118 Conduction min (unshifted grid) = -.709624 eV 119 Middle energy (unshifted grid) = -.725068 eV 120 Fermi energy (unshifted grid) = -.725068 eV 121 122 123 Calculation parameters: 124 - Cutoff of the bare Coulomb interaction (Ry): 60.00 125 - Cutoff of the screened Coulomb interaction (Ry): 6.00 126 - Number of G-vectors up to the bare int. cutoff: 28343 127 - Number of G-vectors up to the screened int. cutoff: 873 128 - Total number of bands in the calculation: 80 129 - Number of fully occupied valence bands: 40 130 - Number of partially occ. conduction bands: 0 131 132 Memory required for execution: 125.9 MB per PE 133 Memory required for vcoul: 114.4 MB per PE 134 135 Number of electrons per unit cell (from ifmax) = 80.000000 136 Number of electrons per unit cell (from occupations) = 80.000000 137 Plasma Frequency = 1.056920 Ry 138 139 Q-grid symmetries are being used. 140 141 Parallelizatiion report: 142 - Using 32 processor(s), 2 pool(s), 16 processor(s) per pool. 143 - Each pool is computing 4 diagonal sigma matrix element(s). 144 - Each pool is computing 0 off-diagonal sigma matrix element(s). 145 - Each processor is holding 5 band(s). 146 147 148 Started reading wavefunctions (WFN_inner) with 2560 state(s) at 18:43:27. 149 [ 18:43:27 | 0% ] state 1 / 2560. 150 [ 18:43:27 | 0% ] state 3 / 2560, remaining: 5 s. 151 [ 18:43:30 | 10% ] state 256 / 2560, remaining: 32 s. 152 [ 18:43:33 | 20% ] state 512 / 2560, remaining: 25 s. 153 [ 18:43:35 | 30% ] state 768 / 2560, remaining: 19 s. 154 [ 18:43:37 | 40% ] state 1024 / 2560, remaining: 16 s. 155 [ 18:43:40 | 50% ] state 1280 / 2560, remaining: 13 s. 156 [ 18:43:41 | 60% ] state 1536 / 2560, remaining: 10 s. 157 [ 18:43:43 | 70% ] state 1792 / 2560, remaining: 7 s. 158 [ 18:43:46 | 80% ] state 2048 / 2560, remaining: 5 s. 159 [ 18:43:47 | 90% ] state 2304 / 2560, remaining: 2 s. 160 [ 18:43:50 | 100% ] state 2560 / 2560, remaining: 0 s. 161 Finished reading wavefunctions (WFN_inner) at 18:43:51. 162 Elapsed time: 24 s. 163 164 165 Scissors parameters 166 Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 167 Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 168 169 Scissors parameters (outer) 170 Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 171 Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 172 173 174 Data for sum rule: 175 - rho(0,1) = 80.000000 electrons 176 - wp = 14.380130 eV 177 178 Number of bands to compute diagonal self-energy matrix elements: 8 179 Bands: 180 - 37 181 - 38 182 - 39 183 - 40 184 - 41 185 - 42 186 - 43 187 - 44 188 Number of off-diagonal bands to compute self-energy matrix elements: 0 189 190 191 Total number of frequencies in the dielectric matrix: 1 192 Number of imag. frequencies in the dielectric matrix: 0 193 194 195 Started reading eps0mat.h5 with 1 q-point(s) at 18:43:51. 196 [ 18:43:51 | 0% ] q-point 1 / 1. 197 Finished reading eps0mat.h5 at 18:43:51. 198 Elapsed time: 0 s. 199 200 201 Started reading epsmat.h5 with 31 q-point(s) at 18:43:51. 202 [ 18:43:51 | 0% ] q-point 1 / 31. 203 [ 18:43:51 | 6% ] q-point 3 / 31, remaining: 1 s. 204 [ 18:43:51 | 10% ] q-point 4 / 31, remaining: 1 s. 205 [ 18:43:52 | 19% ] q-point 7 / 31, remaining: 1 s. 206 [ 18:43:52 | 29% ] q-point 10 / 31, remaining: 1 s. 207 [ 18:43:52 | 39% ] q-point 13 / 31, remaining: 1 s. 208 [ 18:43:52 | 48% ] q-point 16 / 31, remaining: 1 s. 209 [ 18:43:52 | 58% ] q-point 19 / 31, remaining: 1 s. 210 [ 18:43:52 | 68% ] q-point 22 / 31, remaining: 1 s. 211 [ 18:43:53 | 77% ] q-point 25 / 31, remaining: 0 s. 212 [ 18:43:53 | 87% ] q-point 28 / 31, remaining: 0 s. 213 Finished reading epsmat.h5 at 18:43:53. 214 Elapsed time: 2 s. 215 216 No k+G sampling uniformity to check, given selected truncation scheme. 217 218================================================================================ 219 18:43:53 Dealing with k = 0.000000 0.000000 0.375000 1 / 1 220================================================================================ 221 222 Reading vxc.dat 223 Number of k-points in the irreducible BZ(q) (nrq): 32 224 225 q neq indrq itrq kg0 226 227 0.00000 0.00000 0.00000 1 1 1 0 0 0 228 0.00000 0.00000 0.03125 1 2 1 0 0 0 229 0.00000 0.00000 0.06250 1 3 1 0 0 0 230 0.00000 0.00000 0.09375 1 4 1 0 0 0 231 0.00000 0.00000 0.12500 1 5 1 0 0 0 232 0.00000 0.00000 0.15625 1 6 1 0 0 0 233 0.00000 0.00000 0.18750 1 7 1 0 0 0 234 0.00000 0.00000 0.21875 1 8 1 0 0 0 235 0.00000 0.00000 0.25000 1 9 1 0 0 0 236 0.00000 0.00000 0.28125 1 10 1 0 0 0 237 0.00000 0.00000 0.31250 1 11 1 0 0 0 238 0.00000 0.00000 0.34375 1 12 1 0 0 0 239 0.00000 0.00000 0.37500 1 13 1 0 0 0 240 0.00000 0.00000 0.40625 1 14 1 0 0 0 241 0.00000 0.00000 0.43750 1 15 1 0 0 0 242 0.00000 0.00000 0.46875 1 16 1 0 0 0 243 0.00000 0.00000 0.50000 1 17 1 0 0 0 244 0.00000 0.00000 0.53125 1 18 1 0 0 0 245 0.00000 0.00000 0.56250 1 19 1 0 0 0 246 0.00000 0.00000 0.59375 1 20 1 0 0 0 247 0.00000 0.00000 0.62500 1 21 1 0 0 0 248 0.00000 0.00000 0.65625 1 22 1 0 0 0 249 0.00000 0.00000 0.68750 1 23 1 0 0 0 250 0.00000 0.00000 0.71875 1 24 1 0 0 0 251 0.00000 0.00000 0.75000 1 25 1 0 0 0 252 0.00000 0.00000 0.78125 1 26 1 0 0 0 253 0.00000 0.00000 0.81250 1 27 1 0 0 0 254 0.00000 0.00000 0.84375 1 28 1 0 0 0 255 0.00000 0.00000 0.87500 1 29 1 0 0 0 256 0.00000 0.00000 0.90625 1 30 1 0 0 0 257 0.00000 0.00000 0.93750 1 31 1 0 0 0 258 0.00000 0.00000 0.96875 1 32 1 0 0 0 259 260 Started calculating Sigma with 128 block(s) at 18:43:53. 261 [ 18:43:53 | 0% ] block 1 / 128. 262 [ 18:43:54 | 2% ] block 3 / 128, remaining: 56 s. 263 [ 18:43:58 | 9% ] block 13 / 128, remaining: 51 s. 264 [ 18:44:04 | 20% ] block 26 / 128, remaining: 44 s. 265 [ 18:44:09 | 30% ] block 39 / 128, remaining: 38 s. 266 [ 18:44:15 | 40% ] block 52 / 128, remaining: 33 s. 267 [ 18:44:21 | 50% ] block 65 / 128, remaining: 28 s. 268 [ 18:44:26 | 59% ] block 77 / 128, remaining: 23 s. 269 [ 18:44:32 | 70% ] block 90 / 128, remaining: 17 s. 270 [ 18:44:37 | 80% ] block 103 / 128, remaining: 11 s. 271 [ 18:44:43 | 90% ] block 116 / 128, remaining: 6 s. 272 Finished calculating Sigma at 18:44:48. 273 Elapsed time: 55 s. 274 275 Unsymmetrized values for ik = 13 spin = 1 276 277 n Emf Eo Vxc X SX-X CH Cor Sig 278 37 -3.467 -3.467 -13.787 -15.868 9.532 -7.255 2.278 -13.590 279 38 -2.255 -2.255 -13.974 -15.006 8.862 -7.379 1.483 -13.523 280 39 -2.254 -2.254 -13.974 -15.006 8.857 -7.372 1.484 -13.521 281 40 -1.670 -1.670 -13.954 -14.277 8.317 -7.388 0.929 -13.348 282 41 0.124 0.124 -14.073 -10.569 5.339 -7.499 -2.159 -12.728 283 42 0.448 0.448 -13.885 -9.828 4.818 -7.427 -2.609 -12.437 284 43 0.448 0.448 -13.885 -9.828 4.809 -7.417 -2.609 -12.437 285 44 1.197 1.197 -13.868 -9.016 4.235 -7.462 -3.227 -12.243 286 287 Symmetrized values from band-averaging: 288 289 k = 0.000000 0.000000 0.375000 ik = 13 spin = 1 290 291 n Emf Eo Vxc X Cor Eqp0 Eqp1 Znk 292 37 -3.467 -3.467 -13.787 -15.868 2.278 -3.269 -3.306 0.815 293 38 -2.255 -2.255 -13.974 -15.006 1.483 -1.803 -1.884 0.821 294 39 -2.254 -2.254 -13.974 -15.006 1.484 -1.802 -1.883 0.821 295 40 -1.670 -1.670 -13.954 -14.277 0.929 -1.063 -1.171 0.822 296 41 0.124 0.124 -14.073 -10.569 -2.159 1.470 1.214 0.810 297 42 0.448 0.448 -13.885 -9.828 -2.609 1.895 1.625 0.813 298 43 0.448 0.448 -13.885 -9.828 -2.609 1.897 1.625 0.813 299 44 1.197 1.197 -13.868 -9.016 -3.227 2.821 2.510 0.808 300 301================================================================================ 302 303 n = band index. 304 Emf = "inner" mean-field energy eigenvalue used to construct Sigma(E), 305 read from WFN_inner. 306 Eo = "outer" mean-field energy eigenvalue where we center the evaluation 307 frequency grid {E} of Sigma(E). Defaults to Emf, unless 308 you use WFN_outer and eqp_outer.dat / scissors_outer. 309 Vxc = exchange-correlation pot., calculated from VXC or read from vxc.dat. 310 X = bare exchange. 311 SX = screened exchange contrib. to Sigma(E) at energy E=Eo 312 CH = Coulomb hole contrib. to Sigma(E) at energy E=Eo 313 Cor = SX-X + CH = correlation portion of Sigma(E) at energy E=Eo. 314 Sig = X + Cor = self energy, Sigma(E), at energy E=Eo. 315 Eqp0 = Emf - Vxc + Sig(Eo) 316 (Eqp0 is the on-shell QP energy, not recommended for direct usage) 317 Eqp1 = Eqp0 + (dSig/dE) / (1 - dSig/dE) * (Eqp0 - Eo) 318 (Eqp1 is the off-shell QP energy obtained by solving the linearized 319 Dyson`s equation, and is the recommended quantity for QP properties.) 320 Znk = quasiparticle renormalization factor 321 322 Notes on the static remainder: 323 - Unprimed values, such as Eqp0, are evaluated WITH the static remainder 324 - Primed values, such as Eqp0`, are evaluated WITHOUT the static remainder 325 326 Notes on the finite_difference_form from sigma.inp file: 327 none : -2 => dSig/dE = 0 (skip the expansion) 328 backward: -1 => dSig/dE = (Sig(Eo) - Sig(Eo-dE)) / dE 329 central : 0 => dSig/dE = (Sig(Eo+dE) - Sig(Eo-dE)) / (2*dE) 330 forward : 1 => dSig/dE = (Sig(Eo+dE) - Sig(Eo)) / dE 331 default : 2 => forward for diagonal and none for off-diagonal 332 dE is finite_difference_spacing from Sigma.inp file. 333 We are using the form #2 with dE = 1.000 eV. 334 335 General notes: 336 - All energies are reported here in eV. 337 - Both Emf and Vxc contain the average pot. Vxc0, so Vxc0 doesn`t affect Sigma. 338 - Eqp1 and Eqp0 are Eqs. (36-37) from Hybertsen & Louie PRB 34 5390. 339 - We recommend you use Eqp1 for QP properties of materials. 340 341================================================================================ 342 343 344WARNING: |Eqp0 - Eo| > finite_difference_spacing. Linear extrapolation for eqp1 345may be inaccurate. You should test the validity of eqp1 by rerunning the 346calculation with the self energy evaluated at the eqp0 energies. For that, 347use the eqp_outer.dat file, created with eqp.py script and point WFN_outer to 348WFN_inner, if you were not already using WFN_outer. 349 350 351 CPU (s) WALL (s) # 352 353FULLBZ: -0.000 0.003 2 354IRRBZ: -0.000 0.000 1 355SUBGRP: -0.000 0.000 1 356GMAP: 0.160 0.164 32 357INPUT: 0.970 24.371 1 358INPUT I/O 0.510 13.798 8387 359INPUT COMM 0.290 0.335 8387 360INPUT (READ): 0.860 23.938 8385 361INPUT (WRITE): 0.010 0.041 2560 362INPUT_OUTER: 0.000 0.001 1 363GENWF: 0.790 0.824 32 364WF COMM: -0.000 0.000 1 365WF_CH COMM: 0.000 0.000 0 366EPSCOPY: 0.580 1.946 1 367EPSCOPY IO: 0.490 1.346 32 368EPSCOPY COMM: 0.000 0.000 0 369READ NEPS: 0.000 0.006 1 370EPSREAD: 0.130 0.103 32 371MTXEL: 29.300 29.368 128 372MTXEL_CH: 0.270 0.259 4 373MTXEL COMM: -0.000 0.000 32 374VCOUL: 2.390 2.478 32 375VXC: 0.000 0.023 2 376BARE X: 0.100 0.117 129 377MTXEL_COR TOT: 20.960 21.098 128 378M.COR INIT: 0.060 0.086 128 379M.COR EPSINIT: 1.350 1.377 128 380M.COR COMM: 0.170 0.175 2048 381M.COR PP PREP: 0.570 0.650 7208 382M.COR SX+CH: 18.820 18.955 10240 383M.COR RA SX: 0.000 0.000 0 384M.COR RA CH: 0.000 0.000 0 385M.COR RA CH2: 0.000 0.000 0 386M.COR RA SUM: 0.000 0.000 0 387M.COR CD RES: 0.000 0.000 0 388M.COR CD INT: 0.000 0.000 0 389M.COR CD SUM: 0.000 0.000 0 390M.COR REMAIN: 0.510 0.485 10240 391FFT ZERO 3.740 3.676 776 392FFT PUT 0.600 0.496 776 393FFT PLAN 0.510 0.643 1452 394FFT EXEC 19.030 19.205 1452 395FFT MLTPLY 4.620 4.584 644 396 397TOTAL: 56.430 81.599 398 399