
 BerkeleyGW branch 1.2.x revision 7090
 Sigma code, Complex version, run on 04-Nov-2016 at 14:20:51 -0700

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

 F. H. da Jornada, J. Deslippe, D. Vigil-Fowler, J. I. Mustafa, T. Rangel,
 F. Bruneval, F. Liu, D. Y. Qiu, D. A. Strubbe, G. Samsonidze, J. Lischner,
 C. Yang, J. B. Neaton, and S. G. Louie, In preparation. (2016)

 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 2 MPI task(s)

 Compilation flags:
 - Compiler: GNU
 - Para. flags: MPI
 - Math  flags: USESCALAPACK, USEFFTW3, HDF5
 - Debug flags: 

 Running with verbosity level 1 (default).

 Using the Generalized Plasmon Pole model

 We are communicating via MPI

 Computing CH as a partial sum over empty bands

 Running with semiconductor screening

 We are using no truncation

 Cutoff for Monte-Carlo average of Coulomb potential: 1.000E+012 Ry

 Computing exchange-correlation matrix elements from VXC file

 Treating W within the Hybertsen-Louie Generalized Plasmon Pole model

 Memory available: 992.2 MB per PE

 Read from eps0mat.h5:
 - Number of G-vectors in the charge-density grid: 1291
 - Max. number of G-vectors for dielectric matrices: 169
 - Cutoff of the dielectric matrix (Ry): 10.000
 - Number of imaginary frequencies: 0
 - Total number of frequencies: 1
 - Frequency dependence: 0
 - Number of q-points: 1
 - Q grid: 2 2 2

 Read from epsmat.h5:
 - Number of G-vectors in the charge-density grid: 1291
 - Max. number of G-vectors for dielectric matrices: 168
 - Cutoff of the dielectric matrix: 10.000
 - Number of imaginary frequencies: 0
 - Total number of frequencies: 1
 - Frequency dependence: 0
 - Number of q-points: 2
 - Q grid: 2 2 2

 Reading header of WFN_inner
 Highest occupied band (unshifted grid) = 4
 Valence max    (unshifted grid) = -.354893 eV
 Conduction min (unshifted grid) = .311640 eV
 Middle energy  (unshifted grid) = -.021627 eV
 Fermi  energy  (unshifted grid) = -.021627 eV


 Calculation parameters:
 - Cutoff of the bare Coulomb interaction (Ry): 10.00
 - Cutoff of the screened Coulomb interaction (Ry): 10.00
 - Number of G-vectors up to the bare int. cutoff: 169
 - Number of G-vectors up to the screened int. cutoff: 169
 - Total number of bands in the calculation: 11
 - Number of fully occupied valence bands: 4
 - Number of partially occ. conduction bands: 0

 Memory required for execution: 1.7 MB per PE
 Memory required for vcoul: 114.4 MB per PE

 Number of electrons per unit cell (from ifmax) = 8.000000
 Number of electrons per unit cell (from occupations) = 8.000000
 Plasma Frequency = 1.148512 Ry

 Q-grid symmetries are being used.

 Parallelization report:
 - Using 2 processor(s), 1 pool(s), 2 processor(s) per pool.
 - Each pool is computing 8 diagonal sigma matrix element(s).
 - Each pool is computing 0 off-diagonal sigma matrix element(s).
 - Each pool is holding 5 to 6 band(s).
 - Note: distribution is not ideal because the total number of bands
   (11) is not divisible by the number of processors per pool (2).


 Started reading wavefunctions (WFN_inner) with 33 state(s) at 14:20:51.
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 [ 14:20:51 |  88% ] state 30 / 33, remaining: 0 s.
 [ 14:20:51 |  97% ] state 33 / 33, remaining: 0 s.
 Finished reading wavefunctions (WFN_inner) at 14:20:51.
 Elapsed time: 0 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) = 8.000000 electrons
 - wp = 15.626301 eV

 Number of bands to compute diagonal self-energy matrix elements: 8
 Bands:
 - 1
 - 2
 - 3
 - 4
 - 5
 - 6
 - 7
 - 8
 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 14:20:51.
 [ 14:20:51 |   0% ] q-point 1 / 1.
 Finished reading eps0mat.h5 at 14:20:51.
 Elapsed time: 0 s.


 Started reading epsmat.h5 with 2 q-point(s) at 14:20:51.
 [ 14:20:51 |   0% ] q-point 1 / 2.
 [ 14:20:51 |  50% ] q-point 2 / 2.
 Finished reading epsmat.h5 at 14:20:51.
 Elapsed time: 0 s.

 Number of k-points in WFN_inner: 3
 Number of k-points in the full BZ of WFN_inner: 8
 k+G sampling:   0.081061  0.076425  0.071489 (reciprocal lattice units)

================================================================================
 14:20:51   Dealing with k =  0.000000  0.000000  0.000000                 1 / 3
================================================================================

 Number of q-points in the irreducible BZ(k) (nrq): 3

 Started calculating Sigma with 24 block(s) at 14:20:51.
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 Finished calculating Sigma at 14:20:53.
 Elapsed time: 2 s.

 Unsymmetrized values for ik =   1 spin = 1

     n      Emf       Eo      Vxc        X     SX-X       CH      Cor      Sig
     1  -12.735  -12.735  -12.417  -17.495   12.070   -5.964    6.106  -11.389
     2   -0.355   -0.355  -12.644  -13.033    8.880   -6.089    2.792  -10.241
     3   -0.355   -0.355  -12.644  -14.285    9.158   -5.777    3.382  -10.903
     4   -0.355   -0.355  -12.644  -14.563    9.252   -5.713    3.539  -11.025
     5    0.312    0.312  -12.807   -5.373    3.140   -6.273   -3.133   -8.506
     6    3.415    3.415  -10.514   -4.497    2.696   -5.438   -2.742   -7.239
     7    3.415    3.415  -10.514   -4.320    2.108   -5.131   -3.023   -7.343
     8    3.415    3.415  -10.514   -4.602    2.299   -5.164   -2.865   -7.466

 Symmetrized values from band-averaging:

       k =  0.000000  0.000000  0.000000 ik =   1 spin = 1

     n      Emf       Eo      Vxc        X      Cor     Eqp0     Eqp1      Znk
     1  -12.735  -12.735  -12.417  -17.495    6.106  -11.707  -11.975    0.739
     2   -0.355   -0.355  -12.644  -13.960    3.237    1.567    1.201    0.810
     3   -0.355   -0.355  -12.644  -13.960    3.237    1.567    1.201    0.810
     4   -0.355   -0.355  -12.644  -13.960    3.237    1.567    1.201    0.810
     5    0.312    0.312  -12.807   -5.373   -3.133    4.613    3.746    0.799
     6    3.415    3.415  -10.514   -4.473   -2.877    6.580    5.963    0.805
     7    3.415    3.415  -10.514   -4.473   -2.877    6.580    5.963    0.805
     8    3.415    3.415  -10.514   -4.473   -2.877    6.580    5.963    0.805

================================================================================
 14:20:53   Dealing with k =  0.000000  0.000000  0.500000                 2 / 3
================================================================================

 Number of q-points in the irreducible BZ(k) (nrq): 4

 Started calculating Sigma with 32 block(s) at 14:20:53.
 [ 14:20:53 |   0% ] block  1 / 32.
 [ 14:20:53 |   6% ] block  3 / 32, remaining: 0 s.
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 Finished calculating Sigma at 14:20:53.
 Elapsed time: 1 s.

 Unsymmetrized values for ik =   2 spin = 1

     n      Emf       Eo      Vxc        X     SX-X       CH      Cor      Sig
     1  -11.145  -11.145  -13.170  -17.573   11.991   -6.138    5.854  -11.719
     2   -6.675   -6.675  -11.131  -13.343    9.066   -5.665    3.402   -9.941
     3   -1.295   -1.295  -12.285  -13.617    8.944   -5.753    3.191  -10.426
     4   -1.295   -1.295  -12.285  -13.791    8.995   -5.808    3.186  -10.604
     5    0.649    0.649  -11.084   -4.737    2.593   -5.634   -3.041   -7.777
     6    4.041    4.041   -9.972   -3.842    2.172   -5.252   -3.081   -6.922
     7    4.041    4.041   -9.972   -4.258    2.189   -5.046   -2.856   -7.114
     8    7.342    7.342   -8.299   -2.149    1.036   -4.728   -3.692   -5.842

 Symmetrized values from band-averaging:

       k =  0.000000  0.000000  0.500000 ik =   2 spin = 1

     n      Emf       Eo      Vxc        X      Cor     Eqp0     Eqp1      Znk
     1  -11.145  -11.145  -13.170  -17.573    5.854   -9.694  -10.059    0.748
     2   -6.675   -6.675  -11.131  -13.343    3.402   -5.485   -5.745    0.782
     3   -1.295   -1.295  -12.285  -13.704    3.189    0.475    0.133    0.807
     4   -1.295   -1.295  -12.285  -13.704    3.189    0.475    0.133    0.807
     5    0.649    0.649  -11.084   -4.737   -3.041    3.955    3.301    0.802
     6    4.041    4.041   -9.972   -4.050   -2.968    6.995    6.426    0.808
     7    4.041    4.041   -9.972   -4.050   -2.968    6.995    6.426    0.808
     8    7.342    7.342   -8.299   -2.149   -3.692    9.799    9.291    0.793

================================================================================
 14:20:53   Dealing with k =  0.000000  0.500000  0.500000                 3 / 3
================================================================================

 Number of q-points in the irreducible BZ(k) (nrq): 4

 Started calculating Sigma with 32 block(s) at 14:20:53.
 [ 14:20:53 |   0% ] block  1 / 32.
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 [ 14:20:54 |  88% ] block 29 / 32, remaining: 0 s.
 Finished calculating Sigma at 14:20:54.
 Elapsed time: 1 s.

 Unsymmetrized values for ik =   3 spin = 1

     n      Emf       Eo      Vxc        X     SX-X       CH      Cor      Sig
     1  -10.420  -10.420  -13.570  -17.651   11.967   -6.247    5.720  -11.931
     2   -6.842   -6.842  -11.463  -13.740    9.291   -5.678    3.614  -10.126
     3   -2.705   -2.705  -11.629  -12.831    8.763   -5.791    2.971   -9.859
     4   -2.705   -2.705  -11.629  -13.735    9.005   -5.704    3.301  -10.435
     5    0.871    0.871   -8.970   -3.546    1.945   -5.159   -3.214   -6.760
     6    1.116    1.116   -9.831   -4.257    2.230   -5.219   -2.989   -7.246
     7    9.822    9.822  -11.736   -3.645    2.018   -5.835   -3.817   -7.462
     8    9.822    9.822  -11.736   -3.908    2.173   -5.845   -3.673   -7.581

 Symmetrized values from band-averaging:

       k =  0.000000  0.500000  0.500000 ik =   3 spin = 1

     n      Emf       Eo      Vxc        X      Cor     Eqp0     Eqp1      Znk
     1  -10.420  -10.420  -13.570  -17.651    5.720   -8.781   -9.150    0.775
     2   -6.842   -6.842  -11.463  -13.740    3.614   -5.505   -5.796    0.783
     3   -2.705   -2.705  -11.629  -13.283    3.136   -1.223   -1.517    0.802
     4   -2.705   -2.705  -11.629  -13.283    3.136   -1.223   -1.517    0.802
     5    0.871    0.871   -8.970   -3.546   -3.214    3.081    2.654    0.807
     6    1.116    1.116   -9.831   -4.257   -2.989    3.702    3.199    0.806
     7    9.822    9.822  -11.736   -3.776   -3.745   14.037   13.055    0.767
     8    9.822    9.822  -11.736   -3.776   -3.745   14.037   13.055    0.767

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

    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 = on-shell QP energy = Emf - Vxc + Sig(Eo)
        Eqp0 is *not* the recommended quantity to use for QP properties.
 Eqp1 = off-shell solution to the linearized  Dyson`s equation
      = Eqp0 + (dSig/dE) / (1 - dSig/dE) * (Eqp0 - Eo),
        or a full linear interpolation if more freq. points where computed.
        Eqp1 is the recommended quantity to use for QP properties.
  Znk = quasiparticle renormalization factor

 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           0.000           2
IRRBZ:                  0.000           0.000           3
SUBGRP:                 0.000           0.000           3
GMAP:                   0.000           0.000          11
INPUT:                  0.013           0.018           1
INPUT I/O               0.000           0.000          44
INPUT COMM              0.000           0.001          44
INPUT (READ):           0.001           0.000          40
INPUT (WRITE):          0.000           0.000          36
INPUT_OUTER:            0.000           0.000           1
GENWF:                  0.001           0.000          11
WF COMM:                0.000           0.001           3
WF_CH COMM:             0.000           0.000           0
EPSCOPY:                0.029           0.031           1
EPSCOPY IO:             0.026           0.028           3
EPSCOPY COMM:           0.000           0.000           0
READ NEPS:              0.001           0.001           1
EPSREAD:                0.001           0.000          11
MTXEL:                  0.094           0.095          88
MTXEL_CH:               0.000           0.000           0
MTXEL COMM:             0.000           0.000          11
VCOUL:                  2.370           2.377          11
VXC:                    0.004           0.004           6
BARE X:                 0.000           0.000          91
MTXEL_COR TOT:          0.604           0.608          88
M.COR INIT:             0.002           0.003          88
M.COR EPSINIT:          0.196           0.196          88
M.COR COMM:             0.004           0.005         176
M.COR PP PREP:          0.118           0.115        7128
M.COR SX+CH:            0.399           0.402         968
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:           0.000           0.000           0
FFT ZERO                0.004           0.003         643
FFT PUT                 0.003           0.001         643
FFT PLAN                0.045           0.052        1171
FFT EXEC                0.032           0.029        1171
FFT MLTPLY              0.004           0.003         528

TOTAL:                  3.129           3.145

