
     Program PWSCF v.6.3 starts on 25Aug2018 at 21:15: 9 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from noncolin-hyb.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

     EXX: setup a grid of 16 q-points centered on each k-point
     (k+q)-points:
   0.2500000   0.2500000   0.2500000         1    1
  -0.2500000   0.7500000  -0.2500000         2   23
  -0.2500000  -0.2500000  -0.2500000         1    6
   0.2500000  -0.7500000   0.2500000         2   15
  -0.2500000  -0.2500000   0.7500000         2    2
  -0.7500000   0.2500000   0.2500000         2   11
   0.2500000   0.2500000  -0.7500000         2    5
   0.7500000  -0.2500000  -0.2500000         2   20
   0.2500000   0.2500000   0.7500000         2    1
  -0.2500000   0.7500000   0.2500000         2   13
  -0.2500000  -0.2500000   0.2500000         1    2
  -0.7500000   0.2500000  -0.2500000         2   19
  -0.2500000  -0.2500000  -0.7500000         2    6
   0.2500000  -0.7500000  -0.2500000         2   24
   0.2500000   0.2500000  -0.2500000         1    5
   0.7500000  -0.2500000   0.2500000         2    9

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          42      42     13                  367      367      70
     Max          43      43     14                  368      368      71
     Sum         169     169     55                 1471     1471     283



     bravais-lattice index     =            2
     lattice parameter (alat)  =      10.2990  a.u.
     unit-cell volume          =     273.1028 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     cutoff for Fock operator  =      48.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE0 ( 6  4  8  4 0 0)
     EXX-fraction              =        0.25
     Noncollinear calculation without spin-orbit


     celldm(1)=  10.299007  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = ( -1.000000 -1.000000  1.000000 )  
               b(2) = (  1.000000  1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000 -1.000000 )  


     PseudoPot. # 1 for Si read from file:
     /home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF
     MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
     Pseudo is Norm-conserving, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  431 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Si             4.00    28.08600     Si( 1.00)

     48 Sym. Ops., with inversion, found (24 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Si  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=     2
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.2500000   0.2500000   0.2500000), wk =   0.2500000
        k(    2) = (   0.2500000   0.2500000   0.7500000), wk =   0.7500000

     Dense  grid:     1471 G-vectors     FFT dimensions: (  20,  20,  20)

     Estimated max dynamical RAM per process >       4.38 MB

     Estimated total dynamical RAM >      17.53 MB
     Generating pointlists ...
     new r_m :   0.1786 (alat units)  1.8396 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge    7.99901, renormalised to    8.00000

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     1.825778
     magnetization :          0.000000    0.000000    0.000000
     magnetization/charge:    0.000000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

 ==============================================================================
     atom number    2 relative position :    0.2500   0.2500   0.2500
     charge :     1.825778
     magnetization :          0.000000    0.000000    0.000000
     magnetization/charge:    0.000000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

 ==============================================================================
     Starting wfcs are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.12E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.81440993 Ry
     Harris-Foulkes estimate   =     -15.83038395 Ry
     estimated scf accuracy    <       0.06512619 Ry

     total magnetization       =    -0.00     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.14E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.1 secs

     total energy              =     -15.81672147 Ry
     Harris-Foulkes estimate   =     -15.81680271 Ry
     estimated scf accuracy    <       0.00286969 Ry

     total magnetization       =    -0.00     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.59E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -15.81698762 Ry
     Harris-Foulkes estimate   =     -15.81698675 Ry
     estimated scf accuracy    <       0.00004733 Ry

     total magnetization       =    -0.00    -0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  4     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.92E-07,  avg # of iterations =  3.5

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     1.848127
     magnetization :          0.000000    0.000000    0.000000
     magnetization/charge:    0.000000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

 ==============================================================================
     atom number    2 relative position :    0.2500   0.2500   0.2500
     charge :     1.848127
     magnetization :          0.000000    0.000000   -0.000000
     magnetization/charge:    0.000000    0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

     total cpu time spent up to now is        0.2 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   193 PWs)   bands (ev):

    -4.9735  -4.9735   2.1607   2.1607   5.2490   5.2490   5.2490   5.2490

          k = 0.2500 0.2500 0.7500 (   192 PWs)   bands (ev):

    -3.0687  -3.0687  -0.2617  -0.2617   2.5353   2.5353   3.8133   3.8133

     highest occupied level (ev):     5.2490

!    total energy              =     -15.81701705 Ry
     Harris-Foulkes estimate   =     -15.81701667 Ry
     estimated scf accuracy    <       0.00000032 Ry

     total magnetization       =     0.00     0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     EXX grid:     1471 G-vectors     FFT dimensions: (  20,  20,  20)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        0.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.92E-07,  avg # of iterations =  3.5

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.83942126 Ry
     Harris-Foulkes estimate   =     -15.83942761 Ry
     estimated scf accuracy    <       0.00004748 Ry

     total magnetization       =    -0.00     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.94E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -15.83942336 Ry
     Harris-Foulkes estimate   =     -15.83942299 Ry
     estimated scf accuracy    <       0.00000268 Ry

     total magnetization       =    -0.00    -0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  3     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-08,  avg # of iterations =  1.0

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     1.841047
     magnetization :          0.000000    0.000000   -0.000000
     magnetization/charge:    0.000000    0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

 ==============================================================================
     atom number    2 relative position :    0.2500   0.2500   0.2500
     charge :     1.841047
     magnetization :          0.000000    0.000000   -0.000000
     magnetization/charge:    0.000000    0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

     total cpu time spent up to now is        0.7 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   193 PWs)   bands (ev):

    -7.0029  -7.0029   1.0704   1.0704   4.2394   4.2394   4.2394   4.2394

          k = 0.2500 0.2500 0.7500 (   192 PWs)   bands (ev):

    -4.8868  -4.8868  -1.6441  -1.6441   1.4826   1.4826   2.7202   2.7202

     highest occupied level (ev):     4.2394

!    total energy              =     -15.83942347 Ry
     Harris-Foulkes estimate   =     -15.83942346 Ry
     estimated scf accuracy    <       0.00000004 Ry

     total magnetization       =    -0.00    -0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.83956417 Ry
     Harris-Foulkes estimate   =     -15.83956416 Ry
     est. exchange err (dexx)  =       0.00014070 Ry
     - averaged Fock potential =       2.15272064 Ry
     + Fock energy (ACE)       =      -1.07695944 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        1.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -15.83958833 Ry
     Harris-Foulkes estimate   =     -15.83958858 Ry
     estimated scf accuracy    <       0.00000103 Ry

     total magnetization       =     0.00    -0.00    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  2     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  1.0

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     1.840564
     magnetization :          0.000000    0.000000    0.000000
     magnetization/charge:    0.000000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

 ==============================================================================
     atom number    2 relative position :    0.2500   0.2500   0.2500
     charge :     1.840564
     magnetization :         -0.000000    0.000000   -0.000000
     magnetization/charge:   -0.000000    0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

     total cpu time spent up to now is        1.0 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   193 PWs)   bands (ev):

    -7.0001  -7.0001   1.0727   1.0727   4.2282   4.2282   4.2282   4.2282

          k = 0.2500 0.2500 0.7500 (   192 PWs)   bands (ev):

    -4.8845  -4.8845  -1.6437  -1.6437   1.4847   1.4847   2.7132   2.7132

     highest occupied level (ev):     4.2282

!    total energy              =     -15.83958834 Ry
     Harris-Foulkes estimate   =     -15.83958835 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =    -0.00     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -15.83959369 Ry
     Harris-Foulkes estimate   =     -15.83959370 Ry
     est. exchange err (dexx)  =       0.00000535 Ry
     - averaged Fock potential =       2.15424391 Ry
     + Fock energy (ACE)       =      -1.07728982 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        1.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  2.5

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  8.55E-10,  avg # of iterations =  1.0

 ==============================================================================
     atom number    1 relative position :    0.0000   0.0000   0.0000
     charge :     1.840595
     magnetization :         -0.000000    0.000000    0.000000
     magnetization/charge:   -0.000000    0.000000    0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

 ==============================================================================
     atom number    2 relative position :    0.2500   0.2500   0.2500
     charge :     1.840595
     magnetization :          0.000000    0.000000   -0.000000
     magnetization/charge:    0.000000    0.000000   -0.000000
     polar coord.: r, theta, phi [deg] :     0.000000  360.000000  360.000000

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

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.2500 0.2500 0.2500 (   193 PWs)   bands (ev):

    -7.0000  -7.0000   1.0730   1.0730   4.2257   4.2257   4.2257   4.2257

          k = 0.2500 0.2500 0.7500 (   192 PWs)   bands (ev):

    -4.8843  -4.8843  -1.6443  -1.6443   1.4852   1.4852   2.7116   2.7116

     highest occupied level (ev):     4.2257

!    total energy              =     -15.83959503 Ry
     Harris-Foulkes estimate   =     -15.83959506 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total magnetization       =     0.00     0.00     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -15.83959545 Ry
     Harris-Foulkes estimate   =     -15.83959548 Ry
     est. exchange err (dexx)  =       0.00000042 Ry
     - averaged Fock potential =       2.15467119 Ry
     + Fock energy (ACE)       =      -1.07738178 Ry

     EXX self-consistency reached

     Writing output data file pwscf.save/

     init_run     :      0.03s CPU      0.04s WALL (       1 calls)
     electrons    :      0.26s CPU      0.31s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.12s CPU      0.16s WALL (      12 calls)
     sum_band     :      0.04s CPU      0.04s WALL (      12 calls)
     v_of_rho     :      0.10s CPU      0.10s WALL (      12 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (      12 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (      50 calls)
     cegterg      :      0.11s CPU      0.15s WALL (      24 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.10s CPU      0.14s WALL (      71 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      45 calls)
     cdiaghg      :      0.01s CPU      0.01s WALL (      59 calls)

     Called by h_psi:
     h_psi:pot    :      0.10s CPU      0.13s WALL (      71 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (      71 calls)
     vloc_psi     :      0.10s CPU      0.12s WALL (      71 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      71 calls)

     General routines
     calbec       :      0.00s CPU      0.01s WALL (     147 calls)
     fft          :      0.02s CPU      0.02s WALL (     281 calls)
     ffts         :      0.00s CPU      0.00s WALL (      48 calls)
     fftw         :      0.10s CPU      0.11s WALL (    2560 calls)
     fftc         :      0.48s CPU      0.54s WALL (    8192 calls)
     fftcw        :      0.01s CPU      0.02s WALL (     384 calls)

     Parallel routines
     fft_scatt_xy :      0.12s CPU      0.09s WALL (   11465 calls)
     fft_scatt_yz :      0.25s CPU      0.26s WALL (   11465 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.28s CPU      0.30s WALL (       4 calls)
     vexx         :      0.99s CPU      1.07s WALL (       8 calls)
     matcalc      :      0.00s CPU      0.00s WALL (      76 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (       8 calls)
     vexxace      :      0.00s CPU      0.00s WALL (      54 calls)
     aceinit      :      0.99s CPU      1.07s WALL (       8 calls)

     PWSCF        :      1.61s CPU      1.78s WALL


   This run was terminated on:  21:15:11  25Aug2018            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
