
     Program PWSCF v.6.1 starts on 16Mar2017 at 22:38:34 

     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);
          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
     K-points division:     npool     =       4
     Reading input from mgb2.scf.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
               file Mg.pbe-n-kjpaw_psl.0.3.0.upf: wavefunction(s)  3S renormalized
               file B.pbe-n-kjpaw_psl.0.1.upf: wavefunction(s)  2P renormalized

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

     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1159     463    151                36773     9263    1619



     bravais-lattice index     =            4
     lattice parameter (alat)  =       5.8086  a.u.
     unit-cell volume          =     194.3605 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     500.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)

     celldm(1)=   5.808564  celldm(2)=   0.000000  celldm(3)=   1.145173
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145173 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350 -0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000 -0.000000  0.873230 )  


     PseudoPot. # 1 for Mg read from file:
     /mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
     MD5 check sum: 9eaefceb6cf3903db1b93e4e5c6adf9a
     Pseudo is Projector augmented-wave + core cor, Zval =  2.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: PSQ
     Using radial grid of 1129 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  B read from file:
     /mnt/c/Users/kawamuura/program/QE/qe_priv/pseudo/B.pbe-n-kjpaw_psl.0.1.upf
     MD5 check sum: b4345a612e0782cca08559f453f3313f
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.99 svn rev. 10869
     Shape of augmentation charge: BESSEL
     Using radial grid of 1059 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Mg             2.00    24.30500     Mg( 1.00)
        B              3.00    10.81100      B( 1.00)

     24 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mg  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           B   tau(   2) = (  -0.0000000   0.5773503   0.5725865  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5725865  )

     number of k points=   210 (tetrahedron method)

     Number of k-points >= 100: set verbosity='high' to print them.

     Dense  grid:    36773 G-vectors     FFT dimensions: (  45,  45,  48)

     Smooth grid:     9263 G-vectors     FFT dimensions: (  27,  27,  30)

     Estimated max dynamical RAM per process >      30.99MB

     Estimated total allocated dynamical RAM >     123.97MB

     Check: negative/imaginary core charge=   -0.000006    0.000000

     Initial potential from superposition of free atoms

     starting charge    7.99851, renormalised to    8.00000
     Starting wfc are   12 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        7.4 secs

     per-process dynamical memory:    48.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.6 secs

     total energy              =     -56.47304506 Ry
     Harris-Foulkes estimate   =     -56.68462128 Ry
     estimated scf accuracy    <       0.30724627 Ry

     iteration #  2     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-03,  avg # of iterations =  2.5

     total cpu time spent up to now is       19.7 secs

     total energy              =     -56.55363734 Ry
     Harris-Foulkes estimate   =     -56.58385752 Ry
     estimated scf accuracy    <       0.05363415 Ry

     iteration #  3     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.70E-04,  avg # of iterations =  2.3

     total cpu time spent up to now is       25.2 secs

     total energy              =     -56.56580450 Ry
     Harris-Foulkes estimate   =     -56.56588157 Ry
     estimated scf accuracy    <       0.00045080 Ry

     iteration #  4     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.64E-06,  avg # of iterations =  5.8

     total cpu time spent up to now is       34.5 secs

     total energy              =     -56.56647229 Ry
     Harris-Foulkes estimate   =     -56.56648613 Ry
     estimated scf accuracy    <       0.00002719 Ry

     iteration #  5     ecut=    50.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.40E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is       40.8 secs

     End of self-consistent calculation

     Number of k-points >= 100: set verbosity='high' to print the bands.

     the Fermi energy is     7.6578 ev

!    total energy              =     -56.56647957 Ry
     Harris-Foulkes estimate   =     -56.56648000 Ry
     estimated scf accuracy    <       0.00000077 Ry

     total all-electron energy =      -500.099385 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       5.23322998 Ry
     hartree contribution      =       1.92776403 Ry
     xc contribution           =      -7.42088762 Ry
     ewald contribution        =     -14.42686444 Ry
     one-center paw contrib.   =     -41.87972152 Ry

     convergence has been achieved in   5 iterations

     Writing output data file mgb2.save

     init_run     :      3.78s CPU      4.83s WALL (       1 calls)
     electrons    :     31.23s CPU     33.38s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      1.80s CPU      1.98s WALL (       1 calls)
     potinit      :      0.38s CPU      0.57s WALL (       1 calls)

     Called by electrons:
     c_bands      :     18.56s CPU     20.34s WALL (       5 calls)
     sum_band     :     10.98s CPU     11.22s WALL (       5 calls)
     v_of_rho     :      0.86s CPU      0.89s WALL (       6 calls)
     newd         :      0.50s CPU      0.58s WALL (       6 calls)
     PAW_pot      :      0.44s CPU      0.63s WALL (       6 calls)
     mix_rho      :      0.06s CPU      0.06s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.45s CPU      0.53s WALL (     583 calls)
     cegterg      :     17.33s CPU     17.75s WALL (     265 calls)

     Called by sum_band:
     sum_band:bec :      0.02s CPU      0.01s WALL (     265 calls)
     addusdens    :      0.64s CPU      0.69s WALL (       5 calls)

     Called by *egterg:
     h_psi        :     15.22s CPU     15.81s WALL (    1182 calls)
     s_psi        :      1.02s CPU      0.90s WALL (    1182 calls)
     g_psi        :      0.05s CPU      0.08s WALL (     864 calls)
     cdiaghg      :      0.30s CPU      0.30s WALL (    1129 calls)

     Called by h_psi:
     h_psi:pot    :     15.17s CPU     15.73s WALL (    1182 calls)
     h_psi:calbec :      0.84s CPU      0.93s WALL (    1182 calls)
     vloc_psi     :     13.41s CPU     13.89s WALL (    1182 calls)
     add_vuspsi   :      0.91s CPU      0.89s WALL (    1182 calls)

     General routines
     calbec       :      1.11s CPU      1.25s WALL (    1447 calls)
     fft          :      0.48s CPU      0.44s WALL (      92 calls)
     ffts         :      0.02s CPU      0.02s WALL (      11 calls)
     fftw         :     12.73s CPU     13.44s WALL (   15614 calls)
     interpolate  :      0.09s CPU      0.08s WALL (      11 calls)
     davcio       :      0.00s CPU      0.01s WALL (      53 calls)

     Parallel routines
     fft_scatter  :      0.75s CPU      0.73s WALL (   15717 calls)

     PWSCF        :    37.44s CPU        42.76s WALL


   This run was terminated on:  22:39:17  16Mar2017            

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