
 BerkeleyGW trunk revision 7008
 Sigma code, Complex version, run on 25-Apr-2016 at 18:43:27 -0700

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--------------------------------------------------------------------------------
 Please cite the following papers when using results from BerkeleyGW:

 Jack Deslippe, Georgy Samsonidze, David A. Strubbe, Manish Jain, Marvin L.
 Cohen, and Steven G. Louie, "BerkeleyGW: A Massively Parallel Computer Package
 for the Calculation of the Quasiparticle and Optical Properties of Materials
 and Nanostructures," Comput. Phys. Commun. 183, 1269 (2012)

 Mark S. Hybertsen and Steven G. Louie, "Electron correlation in semiconductors
 and insulators: Band gaps and quasiparticle energies," Phys. Rev. B 34, 5390
 (1986)

 Michael Rohlfing and Steven G. Louie, "Electron-hole excitations and optical
 spectra from first principles," Phys. Rev. B 62, 4927 (2000)
--------------------------------------------------------------------------------

 Running MPI version (parallel)
 Running with 32 MPI task(s)
 Using OpenMP. Number of threads per MPI task: 1

 Compilation flags:
 - Compiler: INTEL
 - Para. flags: MPI, OMP
 - Math  flags: USESCALAPACK, UNPACKED, USEFFTW3, HDF5
 - Debug flags: 

 Using the Generalized Plasmon Pole model

 We are communicating via MPI

 Computing CH as a partial sum over empty bands with the static remainder

 Running with metal screening

 We are using a truncated Coulomb interaction: Cell Wire

 WARNING: Metal screening usually should have number_partial_occup > 0.
 Cutoff for Monte-Carlo average of Coulomb potential:    1.000E-12 Ry

 Reading exchange-correlation matrix elements from vxc.dat file

 Treating W within the Hybertsen-Louie Generalized Plasmon Pole model
 
 Memory available: 3921.1 MB per PE
 
 Read from eps0mat.h5:
 - Number of G-vectors in the charge-density grid: 226283
 - Max. number of G-vectors for dielectric matrices: 873
 - Cutoff of the dielectric matrix (Ry): 6.000
 - Number of imaginary frequencies: 0
 - Total number of frequencies: 1
 - Frequency dependence: 0
 - Number of q-points: 1
 - Q grid: 1 1 128
 
 Read from epsmat.h5:
 - Number of G-vectors in the charge-density grid: 226283
 - Max. number of G-vectors for dielectric matrices: 940
 - Cutoff of the dielectric matrix: 6.000
 - Number of imaginary frequencies: 0
 - Total number of frequencies: 1
 - Frequency dependence: 0
 - Number of q-points: 31
 - Q grid: 1 1 32
 
 Reading header of WFN_inner
 Highest occupied band (unshifted grid) = 40
 Valence max    (unshifted grid) = -.740513 eV
 Conduction min (unshifted grid) = -.709624 eV
 Middle energy  (unshifted grid) = -.725068 eV
 Fermi  energy  (unshifted grid) = -.725068 eV

 
 Calculation parameters:
 - Cutoff of the bare Coulomb interaction (Ry): 60.00
 - Cutoff of the screened Coulomb interaction (Ry): 6.00
 - Number of G-vectors up to the bare int. cutoff: 28343
 - Number of G-vectors up to the screened int. cutoff: 873
 - Total number of bands in the calculation: 80
 - Number of fully occupied valence bands: 40
 - Number of partially occ. conduction bands: 0
 
 Memory required for execution: 125.9 MB per PE
 Memory required for vcoul: 114.4 MB per PE
 
 Number of electrons per unit cell (from ifmax) = 80.000000
 Number of electrons per unit cell (from occupations) = 80.000000
 Plasma Frequency = 1.056920 Ry

 Q-grid symmetries are being used.
 
 Parallelizatiion report:
 - Using 32 processor(s), 2 pool(s), 16 processor(s) per pool.
 - Each pool is computing 4 diagonal sigma matrix element(s).
 - Each pool is computing 0 off-diagonal sigma matrix element(s).
 - Each processor is holding 5 band(s).
 
 
 Started reading wavefunctions (WFN_inner) with 2560 state(s) at 18:43:27.
 [ 18:43:27 |   0% ] state    1 / 2560.
 [ 18:43:27 |   0% ] state    3 / 2560, remaining: 5 s.
 [ 18:43:30 |  10% ] state  256 / 2560, remaining: 32 s.
 [ 18:43:33 |  20% ] state  512 / 2560, remaining: 25 s.
 [ 18:43:35 |  30% ] state  768 / 2560, remaining: 19 s.
 [ 18:43:37 |  40% ] state 1024 / 2560, remaining: 16 s.
 [ 18:43:40 |  50% ] state 1280 / 2560, remaining: 13 s.
 [ 18:43:41 |  60% ] state 1536 / 2560, remaining: 10 s.
 [ 18:43:43 |  70% ] state 1792 / 2560, remaining: 7 s.
 [ 18:43:46 |  80% ] state 2048 / 2560, remaining: 5 s.
 [ 18:43:47 |  90% ] state 2304 / 2560, remaining: 2 s.
 [ 18:43:50 | 100% ] state 2560 / 2560, remaining: 0 s.
 Finished reading wavefunctions (WFN_inner) at 18:43:51.
 Elapsed time: 24 s.
 

 Scissors parameters
 Valence:    es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000
 Conduction: es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000

 Scissors parameters (outer)
 Valence:    es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000
 Conduction: es =   0.0000 eV, e0 =   0.0000 eV, edel =   0.0000


 Data for sum rule:
 - rho(0,1) = 80.000000 electrons
 - wp = 14.380130 eV

 Number of bands to compute diagonal self-energy matrix elements: 8
 Bands:
 - 37
 - 38
 - 39
 - 40
 - 41
 - 42
 - 43
 - 44
 Number of off-diagonal bands to compute self-energy matrix elements: 0
 

 Total number of frequencies in the dielectric matrix: 1
 Number of imag. frequencies in the dielectric matrix: 0

 
 Started reading eps0mat.h5 with 1 q-point(s) at 18:43:51.
 [ 18:43:51 |   0% ] q-point 1 / 1.
 Finished reading eps0mat.h5 at 18:43:51.
 Elapsed time: 0 s.
 
 
 Started reading epsmat.h5 with 31 q-point(s) at 18:43:51.
 [ 18:43:51 |   0% ] q-point  1 / 31.
 [ 18:43:51 |   6% ] q-point  3 / 31, remaining: 1 s.
 [ 18:43:51 |  10% ] q-point  4 / 31, remaining: 1 s.
 [ 18:43:52 |  19% ] q-point  7 / 31, remaining: 1 s.
 [ 18:43:52 |  29% ] q-point 10 / 31, remaining: 1 s.
 [ 18:43:52 |  39% ] q-point 13 / 31, remaining: 1 s.
 [ 18:43:52 |  48% ] q-point 16 / 31, remaining: 1 s.
 [ 18:43:52 |  58% ] q-point 19 / 31, remaining: 1 s.
 [ 18:43:52 |  68% ] q-point 22 / 31, remaining: 1 s.
 [ 18:43:53 |  77% ] q-point 25 / 31, remaining: 0 s.
 [ 18:43:53 |  87% ] q-point 28 / 31, remaining: 0 s.
 Finished reading epsmat.h5 at 18:43:53.
 Elapsed time: 2 s.
 
 No k+G sampling uniformity to check, given selected truncation scheme.
 
================================================================================
 18:43:53   Dealing with k =  0.000000  0.000000  0.375000                 1 / 1
================================================================================

 Reading vxc.dat
 Number of k-points in the irreducible BZ(q) (nrq): 32

               q                     neq      indrq      itrq         kg0

   0.00000   0.00000   0.00000        1        1        1        0   0   0
   0.00000   0.00000   0.03125        1        2        1        0   0   0
   0.00000   0.00000   0.06250        1        3        1        0   0   0
   0.00000   0.00000   0.09375        1        4        1        0   0   0
   0.00000   0.00000   0.12500        1        5        1        0   0   0
   0.00000   0.00000   0.15625        1        6        1        0   0   0
   0.00000   0.00000   0.18750        1        7        1        0   0   0
   0.00000   0.00000   0.21875        1        8        1        0   0   0
   0.00000   0.00000   0.25000        1        9        1        0   0   0
   0.00000   0.00000   0.28125        1       10        1        0   0   0
   0.00000   0.00000   0.31250        1       11        1        0   0   0
   0.00000   0.00000   0.34375        1       12        1        0   0   0
   0.00000   0.00000   0.37500        1       13        1        0   0   0
   0.00000   0.00000   0.40625        1       14        1        0   0   0
   0.00000   0.00000   0.43750        1       15        1        0   0   0
   0.00000   0.00000   0.46875        1       16        1        0   0   0
   0.00000   0.00000   0.50000        1       17        1        0   0   0
   0.00000   0.00000   0.53125        1       18        1        0   0   0
   0.00000   0.00000   0.56250        1       19        1        0   0   0
   0.00000   0.00000   0.59375        1       20        1        0   0   0
   0.00000   0.00000   0.62500        1       21        1        0   0   0
   0.00000   0.00000   0.65625        1       22        1        0   0   0
   0.00000   0.00000   0.68750        1       23        1        0   0   0
   0.00000   0.00000   0.71875        1       24        1        0   0   0
   0.00000   0.00000   0.75000        1       25        1        0   0   0
   0.00000   0.00000   0.78125        1       26        1        0   0   0
   0.00000   0.00000   0.81250        1       27        1        0   0   0
   0.00000   0.00000   0.84375        1       28        1        0   0   0
   0.00000   0.00000   0.87500        1       29        1        0   0   0
   0.00000   0.00000   0.90625        1       30        1        0   0   0
   0.00000   0.00000   0.93750        1       31        1        0   0   0
   0.00000   0.00000   0.96875        1       32        1        0   0   0
 
 Started calculating Sigma with 128 block(s) at 18:43:53.
 [ 18:43:53 |   0% ] block   1 / 128.
 [ 18:43:54 |   2% ] block   3 / 128, remaining: 56 s.
 [ 18:43:58 |   9% ] block  13 / 128, remaining: 51 s.
 [ 18:44:04 |  20% ] block  26 / 128, remaining: 44 s.
 [ 18:44:09 |  30% ] block  39 / 128, remaining: 38 s.
 [ 18:44:15 |  40% ] block  52 / 128, remaining: 33 s.
 [ 18:44:21 |  50% ] block  65 / 128, remaining: 28 s.
 [ 18:44:26 |  59% ] block  77 / 128, remaining: 23 s.
 [ 18:44:32 |  70% ] block  90 / 128, remaining: 17 s.
 [ 18:44:37 |  80% ] block 103 / 128, remaining: 11 s.
 [ 18:44:43 |  90% ] block 116 / 128, remaining: 6 s.
 Finished calculating Sigma at 18:44:48.
 Elapsed time: 55 s.
 
 Unsymmetrized values for ik =  13 spin = 1
 
     n      Emf       Eo      Vxc        X     SX-X       CH      Cor      Sig
    37   -3.467   -3.467  -13.787  -15.868    9.532   -7.255    2.278  -13.590
    38   -2.255   -2.255  -13.974  -15.006    8.862   -7.379    1.483  -13.523
    39   -2.254   -2.254  -13.974  -15.006    8.857   -7.372    1.484  -13.521
    40   -1.670   -1.670  -13.954  -14.277    8.317   -7.388    0.929  -13.348
    41    0.124    0.124  -14.073  -10.569    5.339   -7.499   -2.159  -12.728
    42    0.448    0.448  -13.885   -9.828    4.818   -7.427   -2.609  -12.437
    43    0.448    0.448  -13.885   -9.828    4.809   -7.417   -2.609  -12.437
    44    1.197    1.197  -13.868   -9.016    4.235   -7.462   -3.227  -12.243

 Symmetrized values from band-averaging:

       k =  0.000000  0.000000  0.375000 ik =  13 spin = 1

     n      Emf       Eo      Vxc        X      Cor     Eqp0     Eqp1      Znk
    37   -3.467   -3.467  -13.787  -15.868    2.278   -3.269   -3.306    0.815
    38   -2.255   -2.255  -13.974  -15.006    1.483   -1.803   -1.884    0.821
    39   -2.254   -2.254  -13.974  -15.006    1.484   -1.802   -1.883    0.821
    40   -1.670   -1.670  -13.954  -14.277    0.929   -1.063   -1.171    0.822
    41    0.124    0.124  -14.073  -10.569   -2.159    1.470    1.214    0.810
    42    0.448    0.448  -13.885   -9.828   -2.609    1.895    1.625    0.813
    43    0.448    0.448  -13.885   -9.828   -2.609    1.897    1.625    0.813
    44    1.197    1.197  -13.868   -9.016   -3.227    2.821    2.510    0.808

================================================================================

    n = band index.
  Emf = "inner" mean-field energy eigenvalue used to construct Sigma(E),
        read from WFN_inner.
   Eo = "outer" mean-field energy eigenvalue where we center the evaluation
        frequency grid {E} of Sigma(E). Defaults to Emf, unless
        you use WFN_outer and eqp_outer.dat / scissors_outer.
  Vxc = exchange-correlation pot., calculated from VXC or read from vxc.dat.
    X = bare exchange.
   SX = screened exchange contrib. to Sigma(E) at energy E=Eo
   CH = Coulomb hole contrib. to Sigma(E) at energy E=Eo
  Cor = SX-X + CH = correlation portion of Sigma(E) at energy E=Eo.
  Sig = X + Cor = self energy, Sigma(E), at energy E=Eo.
 Eqp0 = Emf - Vxc + Sig(Eo)
        (Eqp0 is the on-shell QP energy, not recommended for direct usage)
 Eqp1 = Eqp0 + (dSig/dE) / (1 - dSig/dE) * (Eqp0 - Eo)
        (Eqp1 is the off-shell QP energy obtained by solving the linearized
         Dyson`s equation, and is the recommended quantity for QP properties.)
  Znk = quasiparticle renormalization factor

 Notes on the static remainder:
 - Unprimed values, such as Eqp0, are evaluated WITH the static remainder
 - Primed values, such as Eqp0`, are evaluated WITHOUT the static remainder

 Notes on the finite_difference_form from sigma.inp file:
   none    : -2 => dSig/dE = 0 (skip the expansion)
   backward: -1 => dSig/dE = (Sig(Eo) - Sig(Eo-dE)) / dE
   central :  0 => dSig/dE = (Sig(Eo+dE) - Sig(Eo-dE)) / (2*dE)
   forward :  1 => dSig/dE = (Sig(Eo+dE) - Sig(Eo)) / dE
   default :  2 => forward for diagonal and none for off-diagonal
   dE is finite_difference_spacing from Sigma.inp file.
   We are using the form #2 with dE = 1.000 eV.

 General notes:
 - All energies are reported here in eV.
 - Both Emf and Vxc contain the average pot. Vxc0, so Vxc0 doesn`t affect Sigma.
 - Eqp1 and Eqp0 are Eqs. (36-37) from Hybertsen & Louie PRB 34 5390.
 - We recommend you use Eqp1 for QP properties of materials.

================================================================================


WARNING: |Eqp0 - Eo| > finite_difference_spacing. Linear extrapolation for eqp1
may be inaccurate. You should test the validity of eqp1 by rerunning the
calculation with the self energy evaluated at the eqp0 energies. For that,
use the eqp_outer.dat file, created with eqp.py script and point WFN_outer to
WFN_inner, if you were not already using WFN_outer.


                      CPU (s)        WALL (s)           #

FULLBZ:                -0.000           0.003           2
IRRBZ:                 -0.000           0.000           1
SUBGRP:                -0.000           0.000           1
GMAP:                   0.160           0.164          32
INPUT:                  0.970          24.371           1
INPUT I/O               0.510          13.798        8387
INPUT COMM              0.290           0.335        8387
INPUT (READ):           0.860          23.938        8385
INPUT (WRITE):          0.010           0.041        2560
INPUT_OUTER:            0.000           0.001           1
GENWF:                  0.790           0.824          32
WF COMM:               -0.000           0.000           1
WF_CH COMM:             0.000           0.000           0
EPSCOPY:                0.580           1.946           1
EPSCOPY IO:             0.490           1.346          32
EPSCOPY COMM:           0.000           0.000           0
READ NEPS:              0.000           0.006           1
EPSREAD:                0.130           0.103          32
MTXEL:                 29.300          29.368         128
MTXEL_CH:               0.270           0.259           4
MTXEL COMM:            -0.000           0.000          32
VCOUL:                  2.390           2.478          32
VXC:                    0.000           0.023           2
BARE X:                 0.100           0.117         129
MTXEL_COR TOT:         20.960          21.098         128
M.COR INIT:             0.060           0.086         128
M.COR EPSINIT:          1.350           1.377         128
M.COR COMM:             0.170           0.175        2048
M.COR PP PREP:          0.570           0.650        7208
M.COR SX+CH:           18.820          18.955       10240
M.COR RA SX:            0.000           0.000           0
M.COR RA CH:            0.000           0.000           0
M.COR RA CH2:           0.000           0.000           0
M.COR RA SUM:           0.000           0.000           0
M.COR CD RES:           0.000           0.000           0
M.COR CD INT:           0.000           0.000           0
M.COR CD SUM:           0.000           0.000           0
M.COR REMAIN:           0.510           0.485       10240
FFT ZERO                3.740           3.676         776
FFT PUT                 0.600           0.496         776
FFT PLAN                0.510           0.643        1452
FFT EXEC               19.030          19.205        1452
FFT MLTPLY              4.620           4.584         644
 
TOTAL:                 56.430          81.599
 
