--------------------------------------------------------------------------
WARNING: Linux kernel CMA support was requested via the
btl_vader_single_copy_mechanism MCA variable, but CMA support is
not available due to restrictive ptrace settings.

The vader shared memory BTL will fall back on another single-copy
mechanism if one is available. This may result in lower performance.

  Local host: kawamurasurf
--------------------------------------------------------------------------

     Program PWSCF v.6.5 starts on 22Jan2020 at 14:42:17 

     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 & OpenMP), running on       4 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       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.

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         289     115     37                 9191     2315     403
     Max         290     116     38                 9194     2316     406
     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   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:
     /home/kawamura/program/qe/qe-dev/pseudo/Mg.pbe-n-kjpaw_psl.0.3.0.upf
     MD5 check sum: 341b17df3c764b4a55ccb4f3000d0315
     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:
     /home/kawamura/program/qe/qe-dev/pseudo/B.pbe-n-kjpaw_psl.0.1.upf
     MD5 check sum: 9c2bb239987609446c0f669e8ea02858
     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 >      20.55 MB

     Estimated total dynamical RAM >      82.21 MB

     Check: negative core charge=   -0.000006

     Initial potential from superposition of free atoms

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

     total cpu time spent up to now is        8.9 secs

     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       18.3 secs

     total energy              =     -56.47309717 Ry
     estimated scf accuracy    <       0.30727267 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       27.3 secs

     total energy              =     -56.55373505 Ry
     estimated scf accuracy    <       0.05361572 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       36.9 secs

     total energy              =     -56.56588788 Ry
     estimated scf accuracy    <       0.00044992 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.62E-06,  avg # of iterations =  5.9

     total cpu time spent up to now is       50.7 secs

     total energy              =     -56.56655703 Ry
     estimated scf accuracy    <       0.00002712 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-07,  avg # of iterations =  2.6

     total cpu time spent up to now is       59.9 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              =     -56.56656388 Ry

     total all-electron energy =      -500.099469 Ry
     estimated scf accuracy    <       0.00000077 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       5.23321238 Ry
     hartree contribution      =       1.92778217 Ry
     xc contribution           =      -7.42089909 Ry
     ewald contribution        =     -14.42686444 Ry
     one-center paw contrib.   =     -41.87979491 Ry

     convergence has been achieved in   5 iterations

     Writing output data file /home/kawamura/program/qe/qe-dev/tempdir/mgb2.save/

     init_run     :      3.38s CPU      3.83s WALL (       1 calls)
     electrons    :     43.39s CPU     51.04s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      2.38s CPU      2.75s WALL (       1 calls)
     potinit      :      0.25s CPU      0.30s WALL (       1 calls)
     hinit0       :      0.55s CPU      0.56s WALL (       1 calls)

     Called by electrons:
     c_bands      :     25.22s CPU     31.39s WALL (       5 calls)
     sum_band     :     17.41s CPU     18.57s WALL (       5 calls)
     v_of_rho     :      0.22s CPU      0.30s WALL (       6 calls)
     newd         :      0.23s CPU      0.26s WALL (       6 calls)
     PAW_pot      :      0.42s CPU      0.64s WALL (       6 calls)
     mix_rho      :      0.05s CPU      0.03s WALL (       5 calls)

     Called by c_bands:
     init_us_2    :      0.77s CPU      0.60s WALL (    2310 calls)
     cegterg      :     24.11s CPU     29.41s WALL (    1050 calls)

     Called by sum_band:
     sum_band:bec :      0.02s CPU      0.02s WALL (    1050 calls)
     addusdens    :      0.19s CPU      0.23s WALL (       5 calls)

     Called by *egterg:
     h_psi        :     21.22s CPU     26.41s WALL (    4675 calls)
     s_psi        :      0.89s CPU      0.82s WALL (    4675 calls)
     g_psi        :      0.22s CPU      0.22s WALL (    3415 calls)
     cdiaghg      :      1.23s CPU      1.24s WALL (    4465 calls)

     Called by h_psi:
     h_psi:calbec :      0.86s CPU      1.19s WALL (    4675 calls)
     vloc_psi     :     19.50s CPU     24.27s WALL (    4675 calls)
     add_vuspsi   :      0.83s CPU      0.83s WALL (    4675 calls)

     General routines
     calbec       :      1.08s CPU      1.53s WALL (    5725 calls)
     fft          :      0.12s CPU      0.19s WALL (      76 calls)
     ffts         :      0.00s CPU      0.01s WALL (      11 calls)
     fftw         :     20.55s CPU     26.17s WALL (   62664 calls)
     interpolate  :      0.02s CPU      0.02s WALL (       6 calls)

     Parallel routines
     fft_scatt_xy :      1.83s CPU      2.15s WALL (   62751 calls)
     fft_scatt_yz :      4.00s CPU      8.88s WALL (   62751 calls)

     PWSCF        :     51.70s CPU   1m 3.08s WALL


   This run was terminated on:  14:43:21  22Jan2020            

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