1 2 BerkeleyGW trunk revision 6943 3 Sigma code, Complex version, run on 05-Apr-2016 at 13:24:01 -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 2 MPI task(s) 68 69 Compilation flags: 70 - Compiler: GNU 71 - Para. flags: MPI 72 - Math flags: USESCALAPACK, USEFFTW3 73 - Debug flags: 74 75 Using the Generalized Plasmon Pole model 76 77 We are communicating via MPI 78 79 Computing CH as a partial sum over empty bands 80 81 Running with semiconductor screening 82 83 We are using no truncation 84 85 Reading exchange-correlation matrix elements from vxc.dat file 86 87 Treating W within the Hybertsen-Louie Generalized Plasmon Pole model 88 89 Memory available: 215.3 MB per PE 90 Reading header of WFN_inner 91 Highest occupied band (unshifted grid) = 4 92 Valence max (unshifted grid) = 5.551619 eV 93 Conduction min (unshifted grid) = 6.066319 eV 94 Middle energy (unshifted grid) = 5.808969 eV 95 Fermi energy (unshifted grid) = 5.808969 eV 96 97 98 Calculation parameters: 99 - Cutoff of the bare Coulomb interaction (Ry): 10.00 100 - Cutoff of the screened Coulomb interaction (Ry): 10.00 101 - Number of G-vectors up to the bare int. cutoff: 169 102 - Number of G-vectors up to the screened int. cutoff: 169 103 - Total number of bands in the calculation: 11 104 - Number of fully occupied valence bands: 4 105 - Number of partially occ. conduction bands: 0 106 107 Memory required for execution: 1.6 MB per PE 108 Memory required for vcoul: 114.4 MB per PE 109 110 Number of electrons per unit cell (from ifmax) = 8.000000 111 Number of electrons per unit cell (from occupations) = 8.000000 112 Plasma Frequency = 1.148512 Ry 113 114 Q-grid symmetries are being used. 115 116 Parallelizatiion report: 117 - Using 2 processor(s), 1 pool(s), 2 processor(s) per pool. 118 - Each pool is computing 8 diagonal sigma matrix element(s). 119 - Each pool is computing 0 off-diagonal sigma matrix element(s). 120 - Each pool is holding 5 to 6 band(s). 121 - Note: distribution is not ideal because the total number of bands 122 (11) is not divisible by the number of processors per pool (2). 123 124 125 Started reading wavefunctions (WFN_inner) with 33 state(s) at 13:24:01. 126 [ 13:24:01 | 0% ] state 1 / 33. 127 [ 13:24:01 | 6% ] state 3 / 33, remaining: 0 s. 128 [ 13:24:01 | 9% ] state 4 / 33, remaining: 0 s. 129 [ 13:24:01 | 18% ] state 7 / 33, remaining: 0 s. 130 [ 13:24:01 | 27% ] state 10 / 33, remaining: 0 s. 131 [ 13:24:01 | 39% ] state 14 / 33, remaining: 0 s. 132 [ 13:24:01 | 48% ] state 17 / 33, remaining: 0 s. 133 [ 13:24:01 | 58% ] state 20 / 33, remaining: 0 s. 134 [ 13:24:01 | 70% ] state 24 / 33, remaining: 0 s. 135 [ 13:24:01 | 79% ] state 27 / 33, remaining: 0 s. 136 [ 13:24:01 | 88% ] state 30 / 33, remaining: 0 s. 137 [ 13:24:01 | 97% ] state 33 / 33, remaining: 0 s. 138 Finished reading wavefunctions (WFN_inner) at 13:24:01. 139 Elapsed time: 0 s. 140 141 142 Scissors parameters 143 Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 144 Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 145 146 Scissors parameters (outer) 147 Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 148 Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 149 150 151 Data for sum rule: 152 - rho(0,1) = 8.000000 electrons 153 - wp = 15.626301 eV 154 155 Number of bands to compute diagonal self-energy matrix elements: 8 156 Bands: 157 - 1 158 - 2 159 - 3 160 - 4 161 - 5 162 - 6 163 - 7 164 - 8 165 Number of off-diagonal bands to compute self-energy matrix elements: 0 166 167 168 Total number of frequencies in the dielectric matrix: 1 169 Number of imag. frequencies in the dielectric matrix: 0 170 171 172 Started reading eps0mat with 1 q-point(s) at 13:24:01. 173 [ 13:24:01 | 0% ] q-point 1 / 1. 174 Finished reading eps0mat at 13:24:01. 175 Elapsed time: 0 s. 176 177 178 Started reading epsmat with 2 q-point(s) at 13:24:01. 179 [ 13:24:01 | 0% ] q-point 1 / 2. 180 [ 13:24:01 | 50% ] q-point 2 / 2. 181 Finished reading epsmat at 13:24:01. 182 Elapsed time: 0 s. 183 184 k+G sampling: 0.612372 0.577350 0.540062 (reciprocal lattice units) 185 186================================================================================ 187 13:24:01 Dealing with k = 0.000000 0.000000 0.000000 1 / 3 188================================================================================ 189 190 Reading vxc.dat 191 Number of k-points in the irreducible BZ(q) (nrq): 3 192 193 q neq indrq itrq kg0 194 195 0.00000 0.00000 0.00000 1 1 24 0 0 0 196 0.00000 0.00000 0.50000 4 2 21 0 0 0 197 0.00000 0.50000 0.50000 3 3 24 0 1 1 198 199 Started calculating Sigma with 24 block(s) at 13:24:01. 200 [ 13:24:09 | 0% ] block 1 / 24. 201 [ 13:24:09 | 8% ] block 3 / 24, remaining: 0 s. 202 [ 13:24:09 | 17% ] block 5 / 24, remaining: 0 s. 203 [ 13:24:09 | 29% ] block 8 / 24, remaining: 0 s. 204 [ 13:24:09 | 38% ] block 10 / 24, remaining: 0 s. 205 [ 13:24:09 | 46% ] block 12 / 24, remaining: 0 s. 206 [ 13:24:09 | 58% ] block 15 / 24, remaining: 0 s. 207 [ 13:24:09 | 67% ] block 17 / 24, remaining: 0 s. 208 [ 13:24:09 | 79% ] block 20 / 24, remaining: 0 s. 209 [ 13:24:09 | 88% ] block 22 / 24, remaining: 0 s. 210 [ 13:24:09 | 96% ] block 24 / 24, remaining: 0 s. 211 Finished calculating Sigma at 13:24:09. 212 Elapsed time: 8 s. 213 214 Unsymmetrized values for ik = 1 spin = 1 215 216 n Emf Eo Vxc X SX-X CH Cor Sig 217 1 -7.528 -7.528 -10.743 -16.883 11.549 -5.603 5.946 -10.936 218 2 5.552 5.552 -11.271 -13.675 8.855 -5.676 3.179 -10.496 219 3 5.552 5.552 -11.271 -13.933 8.886 -5.585 3.301 -10.632 220 4 5.552 5.552 -11.271 -12.776 8.681 -5.887 2.794 -9.982 221 5 6.066 6.066 -10.174 -5.000 2.726 -5.873 -3.147 -8.147 222 6 9.032 9.032 -9.377 -4.194 2.227 -5.120 -2.894 -7.087 223 7 9.032 9.032 -9.377 -4.689 2.698 -5.250 -2.552 -7.240 224 8 9.032 9.032 -9.377 -4.542 2.181 -4.924 -2.743 -7.285 225 226 Symmetrized values from band-averaging: 227 228 k = 0.000000 0.000000 0.000000 ik = 1 spin = 1 229 230 n Emf Eo Vxc X Cor Eqp0 Eqp1 Znk 231 1 -7.528 -7.528 -10.743 -16.883 5.946 -7.722 -7.659 0.677 232 2 5.552 5.552 -11.271 -13.461 3.091 6.453 6.290 0.820 233 3 5.552 5.552 -11.271 -13.461 3.091 6.453 6.290 0.820 234 4 5.552 5.552 -11.271 -13.461 3.091 6.453 6.290 0.820 235 5 6.066 6.066 -10.174 -5.000 -3.147 8.093 7.695 0.804 236 6 9.032 9.032 -9.377 -4.475 -2.729 11.205 10.796 0.812 237 7 9.032 9.032 -9.377 -4.475 -2.729 11.205 10.796 0.812 238 8 9.032 9.032 -9.377 -4.475 -2.729 11.205 10.796 0.812 239 240================================================================================ 241 13:24:09 Dealing with k = 0.000000 0.000000 0.500000 2 / 3 242================================================================================ 243 244 Reading vxc.dat 245 Number of k-points in the irreducible BZ(q) (nrq): 4 246 247 q neq indrq itrq kg0 248 249 0.00000 0.00000 0.00000 1 1 24 0 0 0 250 0.00000 0.00000 0.50000 1 2 21 0 0 0 251 0.50000 0.50000 0.50000 3 2 23 1 1 1 252 0.00000 0.50000 0.50000 3 3 24 0 1 1 253 254 Started calculating Sigma with 32 block(s) at 13:24:09. 255 [ 13:24:09 | 0% ] block 1 / 32. 256 [ 13:24:09 | 6% ] block 3 / 32, remaining: 0 s. 257 [ 13:24:09 | 9% ] block 4 / 32, remaining: 0 s. 258 [ 13:24:09 | 19% ] block 7 / 32, remaining: 0 s. 259 [ 13:24:09 | 28% ] block 10 / 32, remaining: 0 s. 260 [ 13:24:09 | 38% ] block 13 / 32, remaining: 0 s. 261 [ 13:24:09 | 50% ] block 17 / 32, remaining: 0 s. 262 [ 13:24:09 | 59% ] block 20 / 32, remaining: 0 s. 263 [ 13:24:09 | 69% ] block 23 / 32, remaining: 0 s. 264 [ 13:24:09 | 78% ] block 26 / 32, remaining: 0 s. 265 [ 13:24:09 | 88% ] block 29 / 32, remaining: 0 s. 266 Finished calculating Sigma at 13:24:09. 267 Elapsed time: 0 s. 268 269 Unsymmetrized values for ik = 2 spin = 1 270 271 n Emf Eo Vxc X SX-X CH Cor Sig 272 1 -5.799 -5.799 -11.262 -16.830 11.312 -5.753 5.559 -11.271 273 2 -1.478 -1.478 -9.811 -13.095 8.729 -5.325 3.405 -9.691 274 3 4.145 4.145 -10.869 -13.199 8.574 -5.503 3.071 -10.128 275 4 4.145 4.145 -10.869 -13.111 8.492 -5.428 3.064 -10.047 276 5 6.402 6.402 -9.434 -4.645 2.461 -5.433 -2.972 -7.618 277 6 10.325 10.325 -9.123 -3.856 2.143 -5.182 -3.039 -6.895 278 7 10.325 10.325 -9.123 -4.432 2.334 -5.079 -2.745 -7.177 279 8 13.182 13.182 -7.130 -1.897 0.937 -4.528 -3.591 -5.488 280 281 Symmetrized values from band-averaging: 282 283 k = 0.000000 0.000000 0.500000 ik = 2 spin = 1 284 285 n Emf Eo Vxc X Cor Eqp0 Eqp1 Znk 286 1 -5.799 -5.799 -11.262 -16.830 5.559 -5.808 -5.805 0.694 287 2 -1.478 -1.478 -9.811 -13.095 3.405 -1.358 -1.384 0.779 288 3 4.145 4.145 -10.869 -13.155 3.068 4.926 4.782 0.816 289 4 4.145 4.145 -10.869 -13.155 3.068 4.926 4.782 0.816 290 5 6.402 6.402 -9.434 -4.645 -2.972 8.219 7.870 0.808 291 6 10.325 10.325 -9.123 -4.144 -2.892 12.412 12.019 0.812 292 7 10.325 10.325 -9.123 -4.144 -2.892 12.412 12.019 0.812 293 8 13.182 13.182 -7.130 -1.897 -3.591 14.824 14.501 0.803 294 295================================================================================ 296 13:24:09 Dealing with k = 0.000000 0.500000 0.500000 3 / 3 297================================================================================ 298 299 Reading vxc.dat 300 Number of k-points in the irreducible BZ(q) (nrq): 4 301 302 q neq indrq itrq kg0 303 304 0.00000 0.00000 0.00000 1 1 24 0 0 0 305 0.00000 0.00000 0.50000 4 2 21 0 0 0 306 0.00000 0.50000 0.50000 1 3 24 0 1 1 307 0.50000 0.00000 0.50000 2 3 16 0 0 0 308 309 Started calculating Sigma with 32 block(s) at 13:24:09. 310 [ 13:24:09 | 0% ] block 1 / 32. 311 [ 13:24:09 | 6% ] block 3 / 32, remaining: 0 s. 312 [ 13:24:09 | 9% ] block 4 / 32, remaining: 0 s. 313 [ 13:24:09 | 19% ] block 7 / 32, remaining: 0 s. 314 [ 13:24:09 | 28% ] block 10 / 32, remaining: 0 s. 315 [ 13:24:09 | 38% ] block 13 / 32, remaining: 0 s. 316 [ 13:24:09 | 50% ] block 17 / 32, remaining: 0 s. 317 [ 13:24:09 | 59% ] block 20 / 32, remaining: 0 s. 318 [ 13:24:09 | 69% ] block 23 / 32, remaining: 0 s. 319 [ 13:24:09 | 78% ] block 26 / 32, remaining: 0 s. 320 [ 13:24:09 | 88% ] block 29 / 32, remaining: 0 s. 321 Finished calculating Sigma at 13:24:09. 322 Elapsed time: 0 s. 323 324 Unsymmetrized values for ik = 3 spin = 1 325 326 n Emf Eo Vxc X SX-X CH Cor Sig 327 1 -4.813 -4.813 -11.478 -16.750 11.142 -5.867 5.275 -11.475 328 2 -1.584 -1.584 -10.008 -13.500 8.930 -5.347 3.583 -9.917 329 3 2.480 2.480 -10.353 -13.031 8.393 -5.246 3.148 -9.883 330 4 2.480 2.480 -10.353 -12.613 8.392 -5.410 2.981 -9.632 331 5 7.230 7.230 -8.082 -3.571 1.936 -5.063 -3.127 -6.697 332 6 7.300 7.300 -8.689 -4.122 2.106 -5.102 -2.996 -7.118 333 7 15.980 15.980 -10.181 -3.780 2.245 -5.954 -3.709 -7.489 334 8 15.980 15.980 -10.181 -4.042 2.238 -5.813 -3.575 -7.617 335 336 Symmetrized values from band-averaging: 337 338 k = 0.000000 0.500000 0.500000 ik = 3 spin = 1 339 340 n Emf Eo Vxc X Cor Eqp0 Eqp1 Znk 341 1 -4.813 -4.813 -11.478 -16.750 5.275 -4.811 -4.811 0.739 342 2 -1.584 -1.584 -10.008 -13.500 3.583 -1.493 -1.512 0.790 343 3 2.480 2.480 -10.353 -12.822 3.065 3.076 2.963 0.811 344 4 2.480 2.480 -10.353 -12.822 3.065 3.076 2.963 0.811 345 5 7.230 7.230 -8.082 -3.571 -3.127 8.615 8.356 0.813 346 6 7.300 7.300 -8.689 -4.122 -2.996 8.871 8.572 0.810 347 7 15.980 15.980 -10.181 -3.911 -3.642 18.607 18.040 0.784 348 8 15.980 15.980 -10.181 -3.911 -3.642 18.607 18.040 0.784 349 350================================================================================ 351 352 n = band index. 353 Emf = "inner" mean-field energy eigenvalue used to construct Sigma(E), 354 read from WFN_inner. 355 Eo = "outer" mean-field energy eigenvalue where we center the evaluation 356 frequency grid {E} of Sigma(E). Defaults to Emf, unless 357 you use WFN_outer and eqp_outer.dat / scissors_outer. 358 Vxc = exchange-correlation pot., calculated from VXC or read from vxc.dat. 359 X = bare exchange. 360 SX = screened exchange contrib. to Sigma(E) at energy E=Eo 361 CH = Coulomb hole contrib. to Sigma(E) at energy E=Eo 362 Cor = SX-X + CH = correlation portion of Sigma(E) at energy E=Eo. 363 Sig = X + Cor = self energy, Sigma(E), at energy E=Eo. 364 Eqp0 = Emf - Vxc + Sig(Eo) 365 (Eqp0 is the on-shell QP energy, not recommended for direct usage) 366 Eqp1 = Eqp0 + (dSig/dE) / (1 - dSig/dE) * (Eqp0 - Eo) 367 (Eqp1 is the off-shell QP energy obtained by solving the linearized 368 Dyson`s equation, and is the recommended quantity for QP properties.) 369 Znk = quasiparticle renormalization factor 370 371 Notes on the finite_difference_form from sigma.inp file: 372 none : -2 => dSig/dE = 0 (skip the expansion) 373 backward: -1 => dSig/dE = (Sig(Eo) - Sig(Eo-dE)) / dE 374 central : 0 => dSig/dE = (Sig(Eo+dE) - Sig(Eo-dE)) / (2*dE) 375 forward : 1 => dSig/dE = (Sig(Eo+dE) - Sig(Eo)) / dE 376 default : 2 => forward for diagonal and none for off-diagonal 377 dE is finite_difference_spacing from Sigma.inp file. 378 We are using the form #2 with dE = 1.000 eV. 379 380 General notes: 381 - All energies are reported here in eV. 382 - Both Emf and Vxc contain the average pot. Vxc0, so Vxc0 doesn`t affect Sigma. 383 - Eqp1 and Eqp0 are Eqs. (36-37) from Hybertsen & Louie PRB 34 5390. 384 - We recommend you use Eqp1 for QP properties of materials. 385 386================================================================================ 387 388 389WARNING: |Eqp0 - Eo| > finite_difference_spacing. Linear extrapolation for eqp1 390may be inaccurate. You should test the validity of eqp1 by rerunning the 391calculation with the self energy evaluated at the eqp0 energies. For that, 392use the eqp_outer.dat file, created with eqp.py script and point WFN_outer to 393WFN_inner, if you were not already using WFN_outer. 394 395 396 CPU (s) WALL (s) # 397 398FULLBZ: 0.000 0.000 2 399IRRBZ: 0.000 0.001 3 400SUBGRP: 0.000 0.000 3 401GMAP: 0.000 0.000 11 402INPUT: 0.009 0.015 1 403INPUT I/O 0.000 0.001 42 404INPUT COMM 0.000 0.000 42 405INPUT (READ): 0.001 0.001 40 406INPUT (WRITE): 0.000 0.000 36 407INPUT_OUTER: 0.000 0.000 1 408GENWF: 0.001 0.002 11 409WF COMM: 0.000 0.000 3 410WF_CH COMM: 0.000 0.000 0 411EPSCOPY: 0.007 0.007 1 412EPSCOPY IO: 0.002 0.001 487 413EPSCOPY COMM: 0.003 0.001 1461 414READ NEPS: 0.000 0.001 1 415EPSREAD: 0.001 0.001 11 416MTXEL: 0.079 0.079 88 417MTXEL_CH: 0.000 0.000 0 418MTXEL COMM: 0.000 0.000 11 419VCOUL: 7.622 7.642 11 420VXC: 0.000 0.000 6 421BARE X: 0.000 0.002 91 422MTXEL_COR TOT: 0.558 0.565 88 423M.COR INIT: 0.002 0.001 88 424M.COR EPSINIT: 0.179 0.180 88 425M.COR COMM: 0.002 0.002 176 426M.COR PP PREP: 0.109 0.104 7128 427M.COR SX+CH: 0.373 0.380 968 428M.COR RA SX: 0.000 0.000 0 429M.COR RA CH: 0.000 0.000 0 430M.COR RA CH2: 0.000 0.000 0 431M.COR RA SUM: 0.000 0.000 0 432M.COR CD RES: 0.000 0.000 0 433M.COR CD INT: 0.000 0.000 0 434M.COR CD SUM: 0.000 0.000 0 435M.COR REMAIN: 0.000 0.000 0 436FFT ZERO 0.003 0.004 616 437FFT PUT 0.003 0.002 616 438FFT PLAN 0.041 0.038 1144 439FFT EXEC 0.020 0.023 1144 440FFT MLTPLY 0.003 0.006 528 441 442TOTAL: 8.287 8.321 443 444