1
2 BerkeleyGW trunk revision 7044
3 Epsilon code, Complex version, run on 28-Jun-2016 at 21:47:45 -0700
4
5                                                                 ..o.
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27   ....oooxxxxx@@@xo..oxxx@@@@@@xxxxoxxoooooooxx.                  .oxxxoo..
28  .....ooxxxx@@xo.       ........    .ooooooooxxo
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31  .....o.ooxxxxxo.                     .oooooooxo.
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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