1 2 BerkeleyGW trunk revision 7044 3 Epsilon code, Complex version, run on 28-Jun-2016 at 21:47:45 -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 Doing q exactly zero 77 78 Running with verbosity level 1 (default). 79 80 We will start a new calculation from scratch. 81 82 Experimental Features: 83 - FFTs Optimization Level: 0 84 - Frequency groups: 1 85 - Use HDF5 Parallel IO: F 86 87 88 We`ll perform a uniform sampling of the full BZ. 89 90 Computing the static inverse dielectric matrix 91 92 We are using matrix communication scheme 93 94 We are communicating via MPI 95 96 We are using a truncated Coulomb interaction: Cell Box 97 98 Reading header of WFN 99 Highest occupied band (unshifted grid) = 5 100 Valence max (unshifted grid) = -8.555236 eV 101 Conduction min (unshifted grid) = -1.640096 eV 102 Middle energy (unshifted grid) = -5.097666 eV 103 Fermi energy (unshifted grid) = -5.097666 eV 104 105 106 Calculation parameters: 107 - Cutoff of the dielectric matrix (Ry): 10.00 108 - Total number of bands in the calculation: 499 109 - Number of fully occupied valence bands: 5 110 - Number of partially occ. conduction bands: 0 111 - Monkhorst-Pack q-grid for epsilon(q): 1 1 1 112 113 Running with 1 valence pools 114 Number of conduction bands per processor: 21 115 Number of valence bands per processor: 5 116 117 Memory available: 2562.0 MB per PE 118 Memory required for execution: 35.3 MB per PE 119 Memory required for vcoul: 5.6 MB per PE 120 121 Number of electrons per unit cell (from ifmax) = 10.000000 122 Number of electrons per unit cell (from occupations) = 10.000000 123 Plasma Frequency = .466008 Ry 124 125 126 Started reading wavefunctions (WFN) with 499 state(s) at 21:47:45. 127 [ 21:47:45 | 0% ] state 1 / 499. 128 [ 21:47:45 | 0% ] state 3 / 499, remaining: 1 s. 129 [ 21:47:45 | 10% ] state 50 / 499, remaining: 1 s. 130 [ 21:47:45 | 20% ] state 100 / 499, remaining: 0 s. 131 [ 21:47:45 | 30% ] state 150 / 499, remaining: 0 s. 132 [ 21:47:45 | 40% ] state 200 / 499, remaining: 0 s. 133 [ 21:47:45 | 50% ] state 250 / 499, remaining: 0 s. 134 [ 21:47:45 | 60% ] state 300 / 499, remaining: 0 s. 135 [ 21:47:45 | 70% ] state 350 / 499, remaining: 0 s. 136 [ 21:47:45 | 80% ] state 400 / 499, remaining: 0 s. 137 [ 21:47:45 | 90% ] state 450 / 499, remaining: 0 s. 138 [ 21:47:45 | 100% ] state 499 / 499, remaining: 0 s. 139 Finished reading wavefunctions (WFN) at 21:47:45. 140 Elapsed time: 0 s. 141 142 Initializing eps0mat.h5 143 - Screened Coulomb cutoff: 10.000 Ry 144 - Total number of bands: 499 145 - Number of q-points: 1 146 147 Scissors parameters: 148 - Valence: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 149 - Conduction: es = 0.0000 eV, e0 = 0.0000 eV, edel = 0.0000 150 151 Q0 and |Q0| = 0.000000 0.000000 0.000000 0.000000 152 153 Summary of the WFN files: 154 - Number of k-points in WFN: 1 155 - Number of k-points in the full BZ of WFN: 1 156 157================================================================================ 158 21:47:45 Dealing with q = 0.000000 0.000000 0.000000 1 / 1 159================================================================================ 160 161 This is the special q->0 point. 162 Rank of the polarizability matrix (nmtx): 1237 163 164 BLACS processor grid: 4 x 6; BLOCKSIZE = 32 165 166 Number of k-points in the irreducible BZ(q) (nrk): 1 167 168 Started calculation of matrix elements with 5 transition(s) at 21:47:45. 169 [ 21:47:45 | 0% ] transition 1 / 5. 170 [ 21:47:45 | 20% ] transition 2 / 5. 171 [ 21:47:46 | 40% ] transition 3 / 5, remaining: 0 s. 172 [ 21:47:46 | 60% ] transition 4 / 5, remaining: 0 s. 173 [ 21:47:46 | 80% ] transition 5 / 5, remaining: 0 s. 174 Finished calculation of matrix elements at 21:47:46. 175 Elapsed time: 1 s. 176 177 Preparing simple convergence tests with 494 unoccupied bands. 178 179 Started building polarizability matrix with 24 processor(s) at 21:47:46. 180 [ 21:47:46 | 0% ] processor 1 / 24. 181 [ 21:47:46 | 8% ] processor 3 / 24, remaining: 0 s. 182 [ 21:47:46 | 17% ] processor 5 / 24, remaining: 0 s. 183 [ 21:47:46 | 29% ] processor 8 / 24, remaining: 0 s. 184 [ 21:47:46 | 38% ] processor 10 / 24, remaining: 0 s. 185 [ 21:47:46 | 46% ] processor 12 / 24, remaining: 0 s. 186 [ 21:47:46 | 58% ] processor 15 / 24, remaining: 0 s. 187 [ 21:47:46 | 67% ] processor 17 / 24, remaining: 0 s. 188 [ 21:47:46 | 79% ] processor 20 / 24, remaining: 0 s. 189 [ 21:47:46 | 88% ] processor 22 / 24, remaining: 0 s. 190 [ 21:47:46 | 96% ] processor 24 / 24, remaining: 0 s. 191 Finished building polarizability matrix at 21:47:46. 192 Elapsed time: 0 s. 193 194 q-pt 1: Head of Epsilon = 1.000000000000000E+000 0.000000000000000E+000 195 q-pt 1: Epsilon(2,2) = 1.165781078964538E+000 0.000000000000000E+000 196 q-pt 1: Head of Epsilon Inverse = 1.000000000000000E+000 1.522406778868515E-047 197 q-pt 1: Epsilon Inverse(2,2) = 9.281178814994264E-001 -9.673116257644110E-019 198 199 For q0 points, you should check the symmetry (eps(G,G') = eps*(-G,-G')) by 200 using the eps0sym code. Wavefunction convergence, as well as a finite q-shift 201 may cause this property of eps(G,G') to be broken. 202 203 Writing dielectric matrix to file 204 Ok 205 206 207 CPU (s) WALL (s) # 208 209FULLBZ: 0.010 0.007 1 210IRRBZ: 0.000 0.001 1 211SUBGRP: 0.000 0.000 1 212RQSTAR: 0.000 0.000 1 213GMAP: 0.000 0.001 1 214GVEC: 0.000 0.001 1 215INPUT: 0.410 0.542 1 216INPUT_Q: 0.000 0.000 1 217INPUT(Q) I/O 0.210 0.257 502 218INPUT(Q) COMM 0.040 0.040 502 219GENWF: 0.010 0.023 5 220GENWF (VAL): 0.000 0.010 5 221GENWF (COND): 0.010 0.013 1 222GENWF (C-Ekin): 0.000 0.002 1 223GENWF (C-Sort): 0.000 0.003 1 224JOB SETUP: 0.020 0.014 1 225Q LOOP SETUP: 0.000 0.002 1 226INIT CUTOFF: 0.000 0.001 1 227INIT SCALAPACK: 0.010 0.005 1 228INIT ARRAYS: 0.000 0.001 1 229MTXEL: 1.310 0.675 5 230MTXEL (DENOM): 0.000 0.000 105 231MTXEL (FFT): 1.310 0.675 5 232MTXEL EXP(DENOM): 0.000 0.000 0 233MTXEL EXP (FFT): 0.000 0.000 0 234CHI SUM (TOTAL): 0.350 0.191 1 235CHI SUM (COMM): 0.130 0.060 24 236CHI SUM (PREP): 0.010 0.027 24 237CHI SUM (ARRAY ALLOC): 0.000 0.000 0 238CHI SUM (ROW): 0.000 0.000 0 239CHI SUM (COLUMN): 0.000 0.000 0 240CHI SUM (zGEMM): 0.180 0.094 24 241CHI SUM (HT): 0.000 0.000 0 242EPSINV (TOTAL): 1.050 0.648 1 243EPSINV (VCOUL): 0.520 0.266 1 244EPSINV (I/O) 0.230 0.209 1 245EPSINV (INVERT) 0.290 0.163 1 246EPS (I/O) COMM 0.020 0.014 1 247EPS (I/O) IO 0.070 0.043 1 248CONVERGE TESTS: 0.010 0.003 1 249OPT FFT: 0.000 0.000 0 250OPT FFT (INIT): 0.000 0.000 0 251OPT FFT (COMM_FFT): 0.000 0.000 0 252OPT FFT (FFT): 0.000 0.000 0 253FFT ZERO 0.020 0.014 110 254FFT PUT 0.080 0.016 110 255FFT PLAN 0.280 0.141 1085 256FFT EXEC 1.070 0.566 1085 257FFT MLTPLY 0.030 0.020 105 258 259TOTAL: 3.170 2.116 260 261 262