--------------------------------------------------------------------------
Open MPI's OFI driver detected multiple equidistant NICs from the current process,
but had insufficient information to ensure MPI processes fairly pick a NIC for use.
This may negatively impact performance. A more modern PMIx server is necessary to
resolve this issue.

Note: This message is displayed only when the OFI component's verbosity level is
1841440944 or higher.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   macloud1
  Local device: mlx4_0
--------------------------------------------------------------------------

     Program PHONON v.6.7GPU starts on 29Jun2022 at 10:43:17 

     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);
         "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
          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      24 processor cores
     Number of MPI processes:                24
     Threads/MPI process:                     1

     MPI processes distributed on     1 nodes
     K-points division:     npool     =      24
     Reading input from ph.in

     Reading xml data from directory:

     ./pwscf.save/
     file B.pbe-n-kjpaw_psl.0.1.upf: wavefunction(s)  2P renormalized
     file Mg.pbe-n-kjpaw_psl.0.3.0.upf: wavefunction(s)  3S renormalized

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    109                15395     5449    1011

     Using Slab Decomposition


     Check: negative core charge=   -0.000006
     Reading collected, re-writing distributed wavefunctions


     Dynamical matrices for ( 4, 4, 3)  uniform grid of q-points
     With a half shift
     (  12 q-points):
       N         xq(1)         xq(2)         xq(3) 
       1   0.125000000   0.216506351   0.145452854
       2   0.125000000   0.216506351  -0.436358562
       3   0.125000000   0.505181486   0.145452854
       4   0.125000000   0.505181486  -0.436358562
       5   0.125000000  -0.360843918   0.145452854
       6   0.125000000  -0.360843918  -0.436358562
       7   0.125000000  -0.072168784   0.145452854
       8   0.125000000  -0.072168784  -0.436358562
       9   0.375000000   0.649519053   0.145452854
      10   0.375000000   0.649519053  -0.436358562
      11   0.375000000  -0.216506351   0.145452854
      12   0.375000000  -0.216506351  -0.436358562
     Because shifted q grid is used, q2r will not work !

     Saving dvscf to file. Distribute only q points, not irreducible represetations.

     Calculation of q =    0.1250000   0.2165064   0.1454529

     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         649     313    121                15395     5449    1131

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   432 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.22 MB

     Estimated total dynamical RAM >     173.27 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_1/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 106 of file init_us_2_base.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
At line 1740 of file mp.f90
Fortran runtime warning: An array temporary was created
[macloud1:939885] 23 more processes have sent help message help-common-ofi.txt / package_rank failed
[macloud1:939885] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages
[macloud1:939885] 23 more processes have sent help message help-mpi-btl-openib.txt / error in device init

     ethr =  1.25E-10,  avg # of iterations = 20.1

     total cpu time spent up to now is        3.1 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_1/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000   0.2165064   0.1454529 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   432

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :      8.57s CPU      9.34s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :    10.1 secs   av.it.:   3.5
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.025E-03

      iter #   2 total cpu time :    11.3 secs   av.it.:   5.4
      thresh= 3.202E-03 alpha_mix =  0.300 |ddv_scf|^2 =  7.323E-03

      iter #   3 total cpu time :    12.6 secs   av.it.:   4.2
      thresh= 8.558E-03 alpha_mix =  0.300 |ddv_scf|^2 =  7.172E-07

      iter #   4 total cpu time :    14.0 secs   av.it.:   6.6
      thresh= 8.469E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.007E-08

      iter #   5 total cpu time :    15.3 secs   av.it.:   6.4
      thresh= 2.451E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.783E-08

      iter #   6 total cpu time :    16.7 secs   av.it.:   6.2
      thresh= 1.335E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.811E-09

      iter #   7 total cpu time :    17.9 secs   av.it.:   4.7
      thresh= 7.623E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.337E-09

      iter #   8 total cpu time :    19.3 secs   av.it.:   5.7
      thresh= 4.834E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.220E-10

      iter #   9 total cpu time :    20.6 secs   av.it.:   6.4
      thresh= 1.105E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.084E-11

      iter #  10 total cpu time :    21.9 secs   av.it.:   5.9
      thresh= 4.565E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.330E-11

      iter #  11 total cpu time :    23.1 secs   av.it.:   5.8
      thresh= 3.647E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.629E-13

      iter #  12 total cpu time :    24.4 secs   av.it.:   6.2
      thresh= 7.503E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.306E-13

      iter #  13 total cpu time :    25.6 secs   av.it.:   6.3
      thresh= 3.614E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.366E-13

      iter #  14 total cpu time :    27.0 secs   av.it.:   5.2
      thresh= 3.695E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.872E-15

      iter #  15 total cpu time :    28.4 secs   av.it.:   6.4
      thresh= 9.936E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.636E-15

      iter #  16 total cpu time :    29.1 secs   av.it.:   4.6
      thresh= 4.045E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.419E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :    30.8 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.720E-07

      iter #   2 total cpu time :    32.1 secs   av.it.:   6.4
      thresh= 6.099E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.322E-07

      iter #   3 total cpu time :    33.3 secs   av.it.:   6.0
      thresh= 3.636E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.086E-08

      iter #   4 total cpu time :    34.9 secs   av.it.:   6.5
      thresh= 1.444E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.909E-10

      iter #   5 total cpu time :    36.3 secs   av.it.:   6.9
      thresh= 2.985E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.120E-11

      iter #   6 total cpu time :    37.6 secs   av.it.:   5.6
      thresh= 5.586E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.009E-11

      iter #   7 total cpu time :    38.9 secs   av.it.:   6.1
      thresh= 3.176E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.482E-13

      iter #   8 total cpu time :    40.9 secs   av.it.:   7.1
      thresh= 3.850E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.673E-15

      iter #   9 total cpu time :    41.7 secs   av.it.:   6.9
      thresh= 7.532E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.744E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :    43.4 secs   av.it.:   2.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.182E-05

      iter #   2 total cpu time :    45.0 secs   av.it.:   5.6
      thresh= 9.045E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.082E-04

      iter #   3 total cpu time :    46.5 secs   av.it.:   4.2
      thresh= 2.466E-03 alpha_mix =  0.300 |ddv_scf|^2 =  7.421E-08

      iter #   4 total cpu time :    47.8 secs   av.it.:   6.5
      thresh= 2.724E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.125E-08

      iter #   5 total cpu time :    49.0 secs   av.it.:   5.9
      thresh= 1.061E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.177E-09

      iter #   6 total cpu time :    50.5 secs   av.it.:   5.8
      thresh= 5.637E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.459E-10

      iter #   7 total cpu time :    51.8 secs   av.it.:   6.1
      thresh= 1.568E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.350E-12

      iter #   8 total cpu time :    53.2 secs   av.it.:   6.4
      thresh= 2.313E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.823E-11

      iter #   9 total cpu time :    54.5 secs   av.it.:   4.4
      thresh= 4.270E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.001E-13

      iter #  10 total cpu time :    56.0 secs   av.it.:   6.4
      thresh= 8.367E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.250E-13

      iter #  11 total cpu time :    57.4 secs   av.it.:   5.4
      thresh= 5.701E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.563E-15

      iter #  12 total cpu time :    58.7 secs   av.it.:   6.5
      thresh= 9.779E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.681E-15

      iter #  13 total cpu time :    59.6 secs   av.it.:   5.8
      thresh= 6.067E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.649E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :    61.5 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.697E-04

      iter #   2 total cpu time :    62.8 secs   av.it.:   5.5
      thresh= 2.167E-03 alpha_mix =  0.300 |ddv_scf|^2 =  3.220E-03

      iter #   3 total cpu time :    64.2 secs   av.it.:   4.2
      thresh= 5.675E-03 alpha_mix =  0.300 |ddv_scf|^2 =  1.990E-06

      iter #   4 total cpu time :    65.4 secs   av.it.:   6.2
      thresh= 1.411E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.441E-08

      iter #   5 total cpu time :    66.7 secs   av.it.:   6.4
      thresh= 2.333E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.529E-08

      iter #   6 total cpu time :    68.1 secs   av.it.:   6.1
      thresh= 1.590E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.568E-09

      iter #   7 total cpu time :    69.4 secs   av.it.:   4.9
      thresh= 8.104E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.251E-09

      iter #   8 total cpu time :    70.8 secs   av.it.:   6.1
      thresh= 4.744E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.291E-11

      iter #   9 total cpu time :    72.2 secs   av.it.:   6.1
      thresh= 6.551E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.124E-11

      iter #  10 total cpu time :    74.2 secs   av.it.:   6.2
      thresh= 3.353E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.094E-12

      iter #  11 total cpu time :    75.8 secs   av.it.:   5.6
      thresh= 2.257E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.173E-13

      iter #  12 total cpu time :    77.3 secs   av.it.:   6.3
      thresh= 7.192E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.833E-14

      iter #  13 total cpu time :    78.7 secs   av.it.:   6.2
      thresh= 1.958E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.643E-14

      iter #  14 total cpu time :    79.5 secs   av.it.:   5.2
      thresh= 1.282E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.035E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :    81.2 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.536E-07

      iter #   2 total cpu time :    82.4 secs   av.it.:   6.3
      thresh= 9.765E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.011E-07

      iter #   3 total cpu time :    83.7 secs   av.it.:   6.0
      thresh= 4.485E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.743E-08

      iter #   4 total cpu time :    85.0 secs   av.it.:   6.5
      thresh= 1.935E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.067E-09

      iter #   5 total cpu time :    86.5 secs   av.it.:   6.7
      thresh= 4.547E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.897E-11

      iter #   6 total cpu time :    87.8 secs   av.it.:   6.0
      thresh= 6.242E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.429E-11

      iter #   7 total cpu time :    89.0 secs   av.it.:   6.0
      thresh= 3.780E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.268E-13

      iter #   8 total cpu time :    90.3 secs   av.it.:   6.2
      thresh= 4.763E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.801E-14

      iter #   9 total cpu time :    91.2 secs   av.it.:   6.6
      thresh= 2.793E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.959E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :    92.9 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.007E-04

      iter #   2 total cpu time :    94.1 secs   av.it.:   5.3
      thresh= 2.002E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.906E-03

      iter #   3 total cpu time :    95.4 secs   av.it.:   4.2
      thresh= 5.390E-03 alpha_mix =  0.300 |ddv_scf|^2 =  4.366E-08

      iter #   4 total cpu time :    96.8 secs   av.it.:   6.8
      thresh= 2.090E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.375E-08

      iter #   5 total cpu time :    98.1 secs   av.it.:   5.9
      thresh= 1.172E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.387E-09

      iter #   6 total cpu time :    99.4 secs   av.it.:   5.8
      thresh= 4.886E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.556E-11

      iter #   7 total cpu time :   100.7 secs   av.it.:   6.2
      thresh= 8.692E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.300E-12

      iter #   8 total cpu time :   102.1 secs   av.it.:   6.4
      thresh= 2.881E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.082E-11

      iter #   9 total cpu time :   103.4 secs   av.it.:   4.9
      thresh= 3.290E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.893E-12

      iter #  10 total cpu time :   104.7 secs   av.it.:   5.6
      thresh= 1.376E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.363E-13

      iter #  11 total cpu time :   106.3 secs   av.it.:   5.7
      thresh= 7.324E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.141E-13

      iter #  12 total cpu time :   107.6 secs   av.it.:   6.0
      thresh= 3.378E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.103E-15

      iter #  13 total cpu time :   109.0 secs   av.it.:   6.3
      thresh= 8.428E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.396E-15

      iter #  14 total cpu time :   110.3 secs   av.it.:   6.0
      thresh= 4.895E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.069E-15

      iter #  15 total cpu time :   111.1 secs   av.it.:   5.5
      thresh= 3.270E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.698E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   112.8 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.250E-06

      iter #   2 total cpu time :   114.2 secs   av.it.:   6.1
      thresh= 1.500E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.957E-07

      iter #   3 total cpu time :   115.4 secs   av.it.:   5.9
      thresh= 5.438E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.546E-08

      iter #   4 total cpu time :   116.7 secs   av.it.:   6.5
      thresh= 2.132E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.867E-09

      iter #   5 total cpu time :   118.1 secs   av.it.:   6.5
      thresh= 5.354E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.277E-11

      iter #   6 total cpu time :   119.4 secs   av.it.:   5.7
      thresh= 7.264E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.072E-11

      iter #   7 total cpu time :   120.8 secs   av.it.:   5.8
      thresh= 4.552E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.880E-13

      iter #   8 total cpu time :   122.1 secs   av.it.:   6.5
      thresh= 4.336E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.719E-14

      iter #   9 total cpu time :   123.0 secs   av.it.:   6.8
      thresh= 2.592E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.997E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   124.6 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.537E-08

      iter #   2 total cpu time :   125.9 secs   av.it.:   6.2
      thresh= 2.922E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.610E-08

      iter #   3 total cpu time :   127.5 secs   av.it.:   5.8
      thresh= 1.900E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.076E-09

      iter #   4 total cpu time :   129.1 secs   av.it.:   6.3
      thresh= 6.384E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.971E-11

      iter #   5 total cpu time :   130.6 secs   av.it.:   7.0
      thresh= 6.302E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.130E-11

      iter #   6 total cpu time :   132.0 secs   av.it.:   6.5
      thresh= 3.362E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.992E-13

      iter #   7 total cpu time :   133.3 secs   av.it.:   6.7
      thresh= 8.940E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.323E-15

      iter #   8 total cpu time :   134.7 secs   av.it.:   6.4
      thresh= 6.575E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.742E-15

      iter #   9 total cpu time :   135.6 secs   av.it.:   6.8
      thresh= 4.173E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.927E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   137.6 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.139E-03

      iter #   2 total cpu time :   138.8 secs   av.it.:   5.4
      thresh= 3.374E-03 alpha_mix =  0.300 |ddv_scf|^2 =  8.327E-03

      iter #   3 total cpu time :   140.0 secs   av.it.:   4.2
      thresh= 9.125E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.926E-07

      iter #   4 total cpu time :   141.5 secs   av.it.:   6.9
      thresh= 5.410E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.194E-08

      iter #   5 total cpu time :   142.8 secs   av.it.:   6.1
      thresh= 2.682E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.318E-08

      iter #   6 total cpu time :   144.0 secs   av.it.:   5.8
      thresh= 1.148E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.334E-09

      iter #   7 total cpu time :   145.4 secs   av.it.:   5.7
      thresh= 5.774E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.947E-09

      iter #   8 total cpu time :   146.7 secs   av.it.:   5.5
      thresh= 6.282E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.240E-10

      iter #   9 total cpu time :   148.1 secs   av.it.:   5.3
      thresh= 2.059E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.212E-11

      iter #  10 total cpu time :   149.5 secs   av.it.:   5.8
      thresh= 5.668E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.089E-11

      iter #  11 total cpu time :   150.8 secs   av.it.:   5.7
      thresh= 3.299E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.602E-13

      iter #  12 total cpu time :   152.1 secs   av.it.:   5.9
      thresh= 8.719E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.433E-14

      iter #  13 total cpu time :   153.5 secs   av.it.:   6.7
      thresh= 2.331E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.422E-14

      iter #  14 total cpu time :   154.8 secs   av.it.:   4.8
      thresh= 1.850E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.886E-15

      iter #  15 total cpu time :   155.8 secs   av.it.:   6.4
      thresh= 4.343E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.175E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.125000000   0.216506351   0.145452854
          2   0.125000000   0.216506351  -0.145452854
          3  -0.125000000  -0.216506351  -0.145452854
          4  -0.125000000   0.216506351   0.145452854
          5   0.250000000   0.000000000   0.145452854
          6  -0.250000000  -0.000000000   0.145452854
          7   0.125000000  -0.216506351   0.145452854
          8   0.250000000   0.000000000  -0.145452854
          9  -0.250000000  -0.000000000  -0.145452854
         10  -0.125000000   0.216506351  -0.145452854
         11   0.125000000  -0.216506351  -0.145452854
         12  -0.125000000  -0.216506351   0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.125000000   0.216506351   0.145452854 ) 

 **************************************************************************
     freq (    1) =       5.978315 [THz] =     199.415117 [cm-1]
     freq (    2) =       6.149582 [THz] =     205.127978 [cm-1]
     freq (    3) =       8.043169 [THz] =     268.291241 [cm-1]
     freq (    4) =      11.718825 [THz] =     390.897931 [cm-1]
     freq (    5) =      12.105225 [THz] =     403.786842 [cm-1]
     freq (    6) =      13.860626 [THz] =     462.340733 [cm-1]
     freq (    7) =      19.153973 [THz] =     638.907755 [cm-1]
     freq (    8) =      19.448988 [THz] =     648.748410 [cm-1]
     freq (    9) =      20.401973 [THz] =     680.536576 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000   0.2165064  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1287

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   288 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.52 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_2/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 19.7

     total cpu time spent up to now is        6.0 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_2/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000   0.2165064  -0.4363586 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   288

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   1m27.06s CPU   2m44.38s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   165.0 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.206E-06

      iter #   2 total cpu time :   166.1 secs   av.it.:   5.6
      thresh= 3.034E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.319E-06

      iter #   3 total cpu time :   167.2 secs   av.it.:   5.1
      thresh= 2.078E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.731E-07

      iter #   4 total cpu time :   168.3 secs   av.it.:   5.9
      thresh= 4.160E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.168E-08

      iter #   5 total cpu time :   169.5 secs   av.it.:   5.6
      thresh= 1.081E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.764E-10

      iter #   6 total cpu time :   170.6 secs   av.it.:   5.8
      thresh= 2.401E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.090E-10

      iter #   7 total cpu time :   171.8 secs   av.it.:   5.9
      thresh= 1.044E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.770E-12

      iter #   8 total cpu time :   173.0 secs   av.it.:   5.3
      thresh= 1.942E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.742E-12

      iter #   9 total cpu time :   174.1 secs   av.it.:   5.4
      thresh= 1.320E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.281E-13

      iter #  10 total cpu time :   175.2 secs   av.it.:   5.9
      thresh= 7.925E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.714E-15

      iter #  11 total cpu time :   176.0 secs   av.it.:   6.3
      thresh= 8.194E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.751E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   177.6 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.294E-05

      iter #   2 total cpu time :   178.8 secs   av.it.:   5.3
      thresh= 4.789E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.066E-05

      iter #   3 total cpu time :   180.2 secs   av.it.:   5.1
      thresh= 3.265E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.119E-08

      iter #   4 total cpu time :   181.4 secs   av.it.:   5.8
      thresh= 1.456E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.053E-09

      iter #   5 total cpu time :   182.7 secs   av.it.:   5.4
      thresh= 4.531E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.921E-10

      iter #   6 total cpu time :   184.0 secs   av.it.:   5.8
      thresh= 1.386E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.286E-12

      iter #   7 total cpu time :   185.2 secs   av.it.:   6.1
      thresh= 1.813E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.560E-13

      iter #   8 total cpu time :   186.4 secs   av.it.:   5.7
      thresh= 3.950E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.666E-14

      iter #   9 total cpu time :   187.7 secs   av.it.:   6.2
      thresh= 1.291E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.078E-15

      iter #  10 total cpu time :   188.4 secs   av.it.:   5.7
      thresh= 3.283E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.123E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   190.0 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.403E-07

      iter #   2 total cpu time :   191.1 secs   av.it.:   5.7
      thresh= 5.833E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.311E-07

      iter #   3 total cpu time :   192.3 secs   av.it.:   5.6
      thresh= 3.621E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.430E-08

      iter #   4 total cpu time :   194.5 secs   av.it.:   5.9
      thresh= 1.196E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.517E-10

      iter #   5 total cpu time :   195.8 secs   av.it.:   6.0
      thresh= 2.918E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.875E-11

      iter #   6 total cpu time :   196.9 secs   av.it.:   5.7
      thresh= 6.225E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.153E-11

      iter #   7 total cpu time :   198.3 secs   av.it.:   5.7
      thresh= 3.395E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.660E-14

      iter #   8 total cpu time :   199.5 secs   av.it.:   5.9
      thresh= 2.768E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.824E-14

      iter #   9 total cpu time :   200.4 secs   av.it.:   6.1
      thresh= 1.680E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.108E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   202.1 secs   av.it.:   3.3
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.721E-05

      iter #   2 total cpu time :   203.3 secs   av.it.:   5.1
      thresh= 9.859E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.679E-06

      iter #   3 total cpu time :   204.5 secs   av.it.:   5.3
      thresh= 1.296E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.611E-08

      iter #   4 total cpu time :   205.6 secs   av.it.:   5.7
      thresh= 2.571E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.761E-10

      iter #   5 total cpu time :   206.8 secs   av.it.:   5.7
      thresh= 2.182E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.569E-10

      iter #   6 total cpu time :   207.9 secs   av.it.:   5.9
      thresh= 1.253E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.483E-12

      iter #   7 total cpu time :   209.1 secs   av.it.:   6.1
      thresh= 1.866E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.022E-14

      iter #   8 total cpu time :   210.3 secs   av.it.:   6.5
      thresh= 1.011E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.293E-15

      iter #   9 total cpu time :   211.0 secs   av.it.:   6.0
      thresh= 3.595E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.387E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   212.6 secs   av.it.:   2.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.091E-07

      iter #   2 total cpu time :   213.9 secs   av.it.:   5.5
      thresh= 6.396E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.679E-07

      iter #   3 total cpu time :   215.1 secs   av.it.:   5.5
      thresh= 4.098E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.852E-09

      iter #   4 total cpu time :   216.2 secs   av.it.:   5.5
      thresh= 8.278E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.787E-10

      iter #   5 total cpu time :   217.4 secs   av.it.:   6.0
      thresh= 1.337E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.212E-11

      iter #   6 total cpu time :   218.5 secs   av.it.:   5.7
      thresh= 4.704E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.275E-14

      iter #   7 total cpu time :   219.7 secs   av.it.:   6.3
      thresh= 2.068E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.057E-15

      iter #   8 total cpu time :   220.3 secs   av.it.:   6.1
      thresh= 7.111E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.521E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   221.8 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.379E-06

      iter #   2 total cpu time :   223.0 secs   av.it.:   5.3
      thresh= 1.838E-04 alpha_mix =  0.300 |ddv_scf|^2 =  9.937E-08

      iter #   3 total cpu time :   224.1 secs   av.it.:   5.2
      thresh= 3.152E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.815E-08

      iter #   4 total cpu time :   225.9 secs   av.it.:   5.4
      thresh= 1.347E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.359E-11

      iter #   5 total cpu time :   227.0 secs   av.it.:   5.8
      thresh= 8.578E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.163E-11

      iter #   6 total cpu time :   228.2 secs   av.it.:   6.0
      thresh= 3.410E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.347E-13

      iter #   7 total cpu time :   229.6 secs   av.it.:   5.9
      thresh= 3.670E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.732E-14

      iter #   8 total cpu time :   230.4 secs   av.it.:   6.1
      thresh= 1.316E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.149E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   232.2 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.278E-06

      iter #   2 total cpu time :   233.4 secs   av.it.:   5.7
      thresh= 1.509E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.403E-07

      iter #   3 total cpu time :   234.6 secs   av.it.:   5.6
      thresh= 5.833E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.406E-08

      iter #   4 total cpu time :   235.8 secs   av.it.:   6.0
      thresh= 2.099E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.903E-09

      iter #   5 total cpu time :   237.0 secs   av.it.:   5.8
      thresh= 5.388E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.618E-11

      iter #   6 total cpu time :   238.2 secs   av.it.:   5.4
      thresh= 7.496E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.159E-11

      iter #   7 total cpu time :   239.5 secs   av.it.:   5.0
      thresh= 4.647E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.276E-14

      iter #   8 total cpu time :   240.8 secs   av.it.:   5.9
      thresh= 2.697E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.736E-14

      iter #   9 total cpu time :   241.5 secs   av.it.:   6.0
      thresh= 1.654E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.488E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   243.1 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.640E-05

      iter #   2 total cpu time :   244.4 secs   av.it.:   5.3
      thresh= 7.510E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.396E-05

      iter #   3 total cpu time :   245.5 secs   av.it.:   5.0
      thresh= 4.895E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.811E-07

      iter #   4 total cpu time :   246.7 secs   av.it.:   5.9
      thresh= 4.255E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.124E-08

      iter #   5 total cpu time :   248.0 secs   av.it.:   5.2
      thresh= 1.060E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.288E-09

      iter #   6 total cpu time :   249.1 secs   av.it.:   5.8
      thresh= 4.783E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.761E-11

      iter #   7 total cpu time :   250.4 secs   av.it.:   6.0
      thresh= 8.223E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.084E-12

      iter #   8 total cpu time :   251.5 secs   av.it.:   5.6
      thresh= 1.041E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.263E-13

      iter #   9 total cpu time :   252.7 secs   av.it.:   6.1
      thresh= 5.712E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.204E-14

      iter #  10 total cpu time :   253.4 secs   av.it.:   6.1
      thresh= 2.050E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.430E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   254.9 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.209E-08

      iter #   2 total cpu time :   256.1 secs   av.it.:   5.4
      thresh= 2.685E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.498E-08

      iter #   3 total cpu time :   257.3 secs   av.it.:   5.3
      thresh= 1.870E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.152E-10

      iter #   4 total cpu time :   258.5 secs   av.it.:   6.1
      thresh= 1.073E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.768E-11

      iter #   5 total cpu time :   259.9 secs   av.it.:   5.8
      thresh= 4.204E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.567E-12

      iter #   6 total cpu time :   261.1 secs   av.it.:   5.8
      thresh= 1.252E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.869E-15

      iter #   7 total cpu time :   262.5 secs   av.it.:   5.6
      thresh= 9.934E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.688E-15

      iter #   8 total cpu time :   263.2 secs   av.it.:   5.8
      thresh= 5.185E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.205E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    6
     List of q in the star:
          1   0.125000000   0.216506351  -0.436358562
          2  -0.125000000   0.216506351  -0.436358562
          3   0.250000000   0.000000000  -0.436358562
          4  -0.250000000  -0.000000000  -0.436358562
          5   0.125000000  -0.216506351  -0.436358562
          6  -0.125000000  -0.216506351   0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.125000000   0.216506351  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       7.263067 [THz] =     242.269841 [cm-1]
     freq (    2) =       7.587499 [THz] =     253.091714 [cm-1]
     freq (    3) =       8.634553 [THz] =     288.017670 [cm-1]
     freq (    4) =      10.962946 [THz] =     365.684507 [cm-1]
     freq (    5) =      12.736149 [THz] =     424.832198 [cm-1]
     freq (    6) =      13.799917 [THz] =     460.315681 [cm-1]
     freq (    7) =      18.963882 [THz] =     632.567018 [cm-1]
     freq (    8) =      19.288477 [THz] =     643.394326 [cm-1]
     freq (    9) =      21.244830 [THz] =     708.651248 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000   0.5051815   0.1454529
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1287

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   768 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.56 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_3/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.3

     total cpu time spent up to now is       10.6 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_3/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000   0.5051815   0.1454529 )

     No symmetry!

     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   768

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   2m19.78s CPU   4m33.68s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   274.5 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.052E-05

      iter #   2 total cpu time :   276.0 secs   av.it.:   5.7
      thresh= 5.524E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.115E-06

      iter #   3 total cpu time :   277.5 secs   av.it.:   6.0
      thresh= 1.454E-04 alpha_mix =  0.300 |ddv_scf|^2 =  9.546E-08

      iter #   4 total cpu time :   279.1 secs   av.it.:   6.2
      thresh= 3.090E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.012E-08

      iter #   5 total cpu time :   280.8 secs   av.it.:   6.7
      thresh= 1.736E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.458E-09

      iter #   6 total cpu time :   282.3 secs   av.it.:   7.0
      thresh= 4.958E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.085E-10

      iter #   7 total cpu time :   283.9 secs   av.it.:   6.3
      thresh= 1.042E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.301E-11

      iter #   8 total cpu time :   285.6 secs   av.it.:   6.8
      thresh= 5.745E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.516E-12

      iter #   9 total cpu time :   287.2 secs   av.it.:   6.9
      thresh= 1.586E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.076E-14

      iter #  10 total cpu time :   289.0 secs   av.it.:   6.6
      thresh= 2.660E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.232E-14

      iter #  11 total cpu time :   290.6 secs   av.it.:   6.9
      thresh= 1.110E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.840E-15

      iter #  12 total cpu time :   291.7 secs   av.it.:   7.0
      thresh= 5.329E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.401E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   293.4 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.144E-07

      iter #   2 total cpu time :   295.1 secs   av.it.:   6.3
      thresh= 7.172E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.634E-08

      iter #   3 total cpu time :   296.7 secs   av.it.:   5.8
      thresh= 2.576E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.820E-08

      iter #   4 total cpu time :   298.4 secs   av.it.:   6.2
      thresh= 1.349E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.459E-09

      iter #   5 total cpu time :   300.0 secs   av.it.:   6.1
      thresh= 4.959E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.653E-10

      iter #   6 total cpu time :   301.7 secs   av.it.:   6.6
      thresh= 1.286E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.959E-12

      iter #   7 total cpu time :   303.3 secs   av.it.:   6.7
      thresh= 2.227E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.073E-12

      iter #   8 total cpu time :   304.8 secs   av.it.:   6.7
      thresh= 1.036E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.403E-13

      iter #   9 total cpu time :   308.0 secs   av.it.:   6.8
      thresh= 3.746E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.726E-15

      iter #  10 total cpu time :   309.6 secs   av.it.:   6.2
      thresh= 8.201E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.633E-15

      iter #  11 total cpu time :   310.7 secs   av.it.:   6.4
      thresh= 4.041E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.480E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   312.6 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.386E-06

      iter #   2 total cpu time :   314.2 secs   av.it.:   6.5
      thresh= 1.840E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.700E-07

      iter #   3 total cpu time :   316.0 secs   av.it.:   6.4
      thresh= 6.083E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.249E-08

      iter #   4 total cpu time :   317.7 secs   av.it.:   6.4
      thresh= 2.692E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.643E-08

      iter #   5 total cpu time :   319.3 secs   av.it.:   6.5
      thresh= 1.282E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.907E-09

      iter #   6 total cpu time :   321.0 secs   av.it.:   6.8
      thresh= 6.251E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.000E-10

      iter #   7 total cpu time :   322.6 secs   av.it.:   7.1
      thresh= 1.414E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.930E-11

      iter #   8 total cpu time :   324.2 secs   av.it.:   6.9
      thresh= 4.393E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.697E-12

      iter #   9 total cpu time :   325.8 secs   av.it.:   6.7
      thresh= 1.923E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.235E-13

      iter #  10 total cpu time :   327.7 secs   av.it.:   7.0
      thresh= 3.515E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.641E-14

      iter #  11 total cpu time :   329.4 secs   av.it.:   6.6
      thresh= 1.281E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.132E-15

      iter #  12 total cpu time :   330.7 secs   av.it.:   7.1
      thresh= 7.164E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.503E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   332.6 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.006E-06

      iter #   2 total cpu time :   334.2 secs   av.it.:   6.5
      thresh= 2.237E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.073E-07

      iter #   3 total cpu time :   335.8 secs   av.it.:   6.4
      thresh= 7.123E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.182E-07

      iter #   4 total cpu time :   337.7 secs   av.it.:   6.6
      thresh= 3.438E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.070E-08

      iter #   5 total cpu time :   339.8 secs   av.it.:   6.6
      thresh= 1.439E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.213E-09

      iter #   6 total cpu time :   342.1 secs   av.it.:   6.7
      thresh= 6.491E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.071E-10

      iter #   7 total cpu time :   343.8 secs   av.it.:   7.0
      thresh= 1.035E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.800E-11

      iter #   8 total cpu time :   345.5 secs   av.it.:   6.9
      thresh= 4.242E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.427E-12

      iter #   9 total cpu time :   347.2 secs   av.it.:   6.7
      thresh= 1.558E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.498E-13

      iter #  10 total cpu time :   348.8 secs   av.it.:   6.8
      thresh= 3.870E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.025E-14

      iter #  11 total cpu time :   350.4 secs   av.it.:   6.7
      thresh= 1.423E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.252E-15

      iter #  12 total cpu time :   351.6 secs   av.it.:   7.1
      thresh= 5.702E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.190E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   353.4 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.519E-06

      iter #   2 total cpu time :   355.0 secs   av.it.:   6.4
      thresh= 2.349E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.032E-07

      iter #   3 total cpu time :   356.6 secs   av.it.:   6.2
      thresh= 7.767E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.309E-07

      iter #   4 total cpu time :   358.2 secs   av.it.:   6.7
      thresh= 3.619E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.446E-08

      iter #   5 total cpu time :   359.8 secs   av.it.:   6.1
      thresh= 1.202E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.223E-09

      iter #   6 total cpu time :   361.5 secs   av.it.:   6.7
      thresh= 5.677E-06 alpha_mix =  0.300 |ddv_scf|^2 =  9.809E-11

      iter #   7 total cpu time :   363.1 secs   av.it.:   7.1
      thresh= 9.904E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.071E-11

      iter #   8 total cpu time :   364.7 secs   av.it.:   6.9
      thresh= 3.272E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.934E-12

      iter #   9 total cpu time :   366.3 secs   av.it.:   6.8
      thresh= 1.391E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.598E-14

      iter #  10 total cpu time :   368.0 secs   av.it.:   6.8
      thresh= 2.932E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.440E-14

      iter #  11 total cpu time :   369.7 secs   av.it.:   6.9
      thresh= 1.200E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.815E-15

      iter #  12 total cpu time :   370.8 secs   av.it.:   6.8
      thresh= 4.260E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.277E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   373.4 secs   av.it.:   2.5
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.188E-06

      iter #   2 total cpu time :   375.0 secs   av.it.:   6.0
      thresh= 2.488E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.275E-07

      iter #   3 total cpu time :   376.6 secs   av.it.:   5.9
      thresh= 7.263E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.005E-08

      iter #   4 total cpu time :   378.2 secs   av.it.:   6.1
      thresh= 1.416E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.233E-09

      iter #   5 total cpu time :   379.8 secs   av.it.:   6.4
      thresh= 7.895E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.553E-10

      iter #   6 total cpu time :   381.6 secs   av.it.:   6.5
      thresh= 2.356E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.678E-12

      iter #   7 total cpu time :   383.2 secs   av.it.:   6.7
      thresh= 1.918E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.516E-12

      iter #   8 total cpu time :   384.9 secs   av.it.:   7.0
      thresh= 1.231E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.430E-14

      iter #   9 total cpu time :   386.5 secs   av.it.:   7.0
      thresh= 2.536E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.301E-15

      iter #  10 total cpu time :   387.5 secs   av.it.:   6.5
      thresh= 5.746E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.942E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   389.5 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.054E-06

      iter #   2 total cpu time :   391.1 secs   av.it.:   6.1
      thresh= 2.656E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.716E-07

      iter #   3 total cpu time :   392.7 secs   av.it.:   6.3
      thresh= 7.561E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.277E-07

      iter #   4 total cpu time :   394.3 secs   av.it.:   6.5
      thresh= 3.573E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.961E-08

      iter #   5 total cpu time :   395.9 secs   av.it.:   6.5
      thresh= 1.400E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.057E-09

      iter #   6 total cpu time :   397.5 secs   av.it.:   6.8
      thresh= 6.369E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.805E-10

      iter #   7 total cpu time :   399.2 secs   av.it.:   7.2
      thresh= 1.344E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.475E-11

      iter #   8 total cpu time :   400.8 secs   av.it.:   6.8
      thresh= 3.840E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.497E-12

      iter #   9 total cpu time :   402.5 secs   av.it.:   6.7
      thresh= 1.870E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.199E-14

      iter #  10 total cpu time :   404.5 secs   av.it.:   6.9
      thresh= 2.049E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.094E-14

      iter #  11 total cpu time :   406.3 secs   av.it.:   6.7
      thresh= 1.046E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.933E-15

      iter #  12 total cpu time :   407.6 secs   av.it.:   7.3
      thresh= 4.396E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.803E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   409.4 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.164E-07

      iter #   2 total cpu time :   411.0 secs   av.it.:   6.5
      thresh= 9.036E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.693E-08

      iter #   3 total cpu time :   412.5 secs   av.it.:   5.8
      thresh= 2.948E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.905E-08

      iter #   4 total cpu time :   414.1 secs   av.it.:   5.9
      thresh= 1.380E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.187E-09

      iter #   5 total cpu time :   415.6 secs   av.it.:   6.3
      thresh= 6.471E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.055E-10

      iter #   6 total cpu time :   417.3 secs   av.it.:   7.1
      thresh= 1.027E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.635E-12

      iter #   7 total cpu time :   418.8 secs   av.it.:   6.4
      thresh= 2.153E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.637E-12

      iter #   8 total cpu time :   420.7 secs   av.it.:   7.0
      thresh= 1.279E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.089E-13

      iter #   9 total cpu time :   422.2 secs   av.it.:   7.0
      thresh= 3.300E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.208E-15

      iter #  10 total cpu time :   423.5 secs   av.it.:   7.1
      thresh= 5.664E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.990E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   425.3 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.366E-05

      iter #   2 total cpu time :   426.9 secs   av.it.:   5.6
      thresh= 5.802E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.217E-06

      iter #   3 total cpu time :   428.6 secs   av.it.:   6.0
      thresh= 1.489E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.109E-07

      iter #   4 total cpu time :   430.2 secs   av.it.:   6.1
      thresh= 3.330E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.871E-08

      iter #   5 total cpu time :   431.9 secs   av.it.:   6.5
      thresh= 1.694E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.074E-09

      iter #   6 total cpu time :   433.5 secs   av.it.:   6.8
      thresh= 6.383E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.243E-10

      iter #   7 total cpu time :   435.6 secs   av.it.:   6.6
      thresh= 1.115E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.811E-11

      iter #   8 total cpu time :   437.2 secs   av.it.:   6.7
      thresh= 6.173E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.795E-12

      iter #   9 total cpu time :   438.9 secs   av.it.:   6.9
      thresh= 1.672E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.900E-14

      iter #  10 total cpu time :   440.5 secs   av.it.:   6.6
      thresh= 2.983E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.868E-14

      iter #  11 total cpu time :   442.1 secs   av.it.:   6.9
      thresh= 1.367E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.734E-15

      iter #  12 total cpu time :   443.1 secs   av.it.:   7.1
      thresh= 6.110E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.029E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1   0.125000000   0.505181486   0.145452854
          2   0.375000000   0.360843918   0.145452854
          3   0.125000000   0.505181486  -0.145452854
          4   0.375000000   0.360843918  -0.145452854
          5  -0.375000000   0.360843918   0.145452854
          6   0.500000000   0.144337567   0.145452854
          7  -0.500000000  -0.144337567   0.145452854
          8   0.375000000  -0.360843918   0.145452854
          9  -0.375000000  -0.360843918  -0.145452854
         10   0.500000000  -0.144337567  -0.145452854
         11  -0.500000000   0.144337567  -0.145452854
         12  -0.125000000   0.505181486  -0.145452854
         13  -0.125000000  -0.505181486  -0.145452854
         14   0.125000000  -0.505181486  -0.145452854
         15   0.125000000  -0.505181486   0.145452854
         16  -0.125000000   0.505181486   0.145452854
         17   0.375000000  -0.360843918  -0.145452854
         18  -0.500000000  -0.144337567  -0.145452854
         19   0.500000000   0.144337567  -0.145452854
         20  -0.375000000   0.360843918  -0.145452854
         21  -0.125000000  -0.505181486   0.145452854
         22  -0.500000000   0.144337567   0.145452854
         23   0.500000000  -0.144337567   0.145452854
         24  -0.375000000  -0.360843918   0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.125000000   0.505181486   0.145452854 ) 

 **************************************************************************
     freq (    1) =       7.824241 [THz] =     260.988574 [cm-1]
     freq (    2) =       7.930720 [THz] =     264.540358 [cm-1]
     freq (    3) =       9.574462 [THz] =     319.369673 [cm-1]
     freq (    4) =      13.282171 [THz] =     443.045548 [cm-1]
     freq (    5) =      15.133773 [THz] =     504.808315 [cm-1]
     freq (    6) =      16.560180 [THz] =     552.388138 [cm-1]
     freq (    7) =      20.892471 [THz] =     696.897829 [cm-1]
     freq (    8) =      22.307940 [THz] =     744.112782 [cm-1]
     freq (    9) =      23.366130 [THz] =     779.410189 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000   0.5051815  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1347

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   512 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.24 MB

     Estimated total dynamical RAM >     173.73 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_4/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.0

     total cpu time spent up to now is       14.6 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_4/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000   0.5051815  -0.4363586 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   512

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   4m 5.60s CPU   7m32.56s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   453.3 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.369E-05

      iter #   2 total cpu time :   454.5 secs   av.it.:   5.5
      thresh= 3.700E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.884E-07

      iter #   3 total cpu time :   455.9 secs   av.it.:   6.0
      thresh= 5.370E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.069E-08

      iter #   4 total cpu time :   457.2 secs   av.it.:   5.5
      thresh= 2.659E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.882E-08

      iter #   5 total cpu time :   458.6 secs   av.it.:   6.1
      thresh= 1.372E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.234E-09

      iter #   6 total cpu time :   460.0 secs   av.it.:   6.3
      thresh= 3.513E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.847E-11

      iter #   7 total cpu time :   461.3 secs   av.it.:   5.6
      thresh= 7.647E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.048E-11

      iter #   8 total cpu time :   462.7 secs   av.it.:   5.9
      thresh= 4.525E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.262E-12

      iter #   9 total cpu time :   464.2 secs   av.it.:   6.3
      thresh= 1.123E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.209E-14

      iter #  10 total cpu time :   465.7 secs   av.it.:   6.8
      thresh= 1.099E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.503E-15

      iter #  11 total cpu time :   466.5 secs   av.it.:   5.8
      thresh= 3.877E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.370E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   468.2 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.021E-06

      iter #   2 total cpu time :   469.5 secs   av.it.:   5.8
      thresh= 1.011E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.545E-08

      iter #   3 total cpu time :   470.8 secs   av.it.:   5.7
      thresh= 2.132E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.628E-08

      iter #   4 total cpu time :   472.2 secs   av.it.:   5.5
      thresh= 1.276E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.673E-09

      iter #   5 total cpu time :   473.4 secs   av.it.:   5.7
      thresh= 6.060E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.755E-10

      iter #   6 total cpu time :   474.8 secs   av.it.:   6.1
      thresh= 1.325E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.967E-12

      iter #   7 total cpu time :   476.3 secs   av.it.:   5.7
      thresh= 1.722E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.337E-12

      iter #   8 total cpu time :   477.7 secs   av.it.:   6.1
      thresh= 1.156E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.734E-14

      iter #   9 total cpu time :   479.0 secs   av.it.:   6.2
      thresh= 1.653E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.359E-15

      iter #  10 total cpu time :   480.1 secs   av.it.:   6.3
      thresh= 6.602E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.678E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   481.8 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.915E-06

      iter #   2 total cpu time :   483.2 secs   av.it.:   5.9
      thresh= 1.707E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.316E-07

      iter #   3 total cpu time :   484.7 secs   av.it.:   5.7
      thresh= 5.759E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.956E-08

      iter #   4 total cpu time :   487.3 secs   av.it.:   5.9
      thresh= 2.637E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.188E-08

      iter #   5 total cpu time :   488.6 secs   av.it.:   5.7
      thresh= 1.090E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.945E-09

      iter #   6 total cpu time :   489.9 secs   av.it.:   5.9
      thresh= 4.411E-06 alpha_mix =  0.300 |ddv_scf|^2 =  9.489E-11

      iter #   7 total cpu time :   491.3 secs   av.it.:   5.7
      thresh= 9.741E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.117E-11

      iter #   8 total cpu time :   492.6 secs   av.it.:   6.1
      thresh= 5.583E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.812E-12

      iter #   9 total cpu time :   494.1 secs   av.it.:   5.9
      thresh= 1.346E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.312E-13

      iter #  10 total cpu time :   495.5 secs   av.it.:   6.3
      thresh= 3.622E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.740E-15

      iter #  11 total cpu time :   496.4 secs   av.it.:   6.4
      thresh= 4.171E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.510E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   497.9 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.518E-06

      iter #   2 total cpu time :   499.4 secs   av.it.:   5.7
      thresh= 2.349E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.022E-07

      iter #   3 total cpu time :   500.8 secs   av.it.:   6.1
      thresh= 7.760E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.487E-08

      iter #   4 total cpu time :   502.1 secs   av.it.:   6.2
      thresh= 2.118E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.188E-09

      iter #   5 total cpu time :   503.5 secs   av.it.:   6.3
      thresh= 6.472E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.161E-10

      iter #   6 total cpu time :   504.9 secs   av.it.:   6.4
      thresh= 1.078E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.947E-11

      iter #   7 total cpu time :   506.3 secs   av.it.:   6.1
      thresh= 4.412E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.837E-13

      iter #   8 total cpu time :   507.7 secs   av.it.:   5.5
      thresh= 7.640E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.167E-13

      iter #   9 total cpu time :   508.6 secs   av.it.:   6.1
      thresh= 4.655E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.205E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   510.3 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.518E-06

      iter #   2 total cpu time :   511.7 secs   av.it.:   5.7
      thresh= 2.349E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.022E-07

      iter #   3 total cpu time :   513.2 secs   av.it.:   6.1
      thresh= 7.760E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.487E-08

      iter #   4 total cpu time :   514.5 secs   av.it.:   6.2
      thresh= 2.118E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.188E-09

      iter #   5 total cpu time :   515.9 secs   av.it.:   6.3
      thresh= 6.472E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.161E-10

      iter #   6 total cpu time :   517.3 secs   av.it.:   6.4
      thresh= 1.078E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.947E-11

      iter #   7 total cpu time :   518.7 secs   av.it.:   6.1
      thresh= 4.412E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.837E-13

      iter #   8 total cpu time :   520.1 secs   av.it.:   5.5
      thresh= 7.640E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.167E-13

      iter #   9 total cpu time :   521.5 secs   av.it.:   6.1
      thresh= 4.655E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.205E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   523.3 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.403E-07

      iter #   2 total cpu time :   524.7 secs   av.it.:   5.8
      thresh= 8.604E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.735E-08

      iter #   3 total cpu time :   526.3 secs   av.it.:   5.9
      thresh= 2.781E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.123E-08

      iter #   4 total cpu time :   527.6 secs   av.it.:   5.8
      thresh= 1.060E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.758E-10

      iter #   5 total cpu time :   528.9 secs   av.it.:   6.3
      thresh= 1.939E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.046E-11

      iter #   6 total cpu time :   530.3 secs   av.it.:   6.0
      thresh= 5.519E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.712E-12

      iter #   7 total cpu time :   531.7 secs   av.it.:   6.4
      thresh= 1.308E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.327E-14

      iter #   8 total cpu time :   533.1 secs   av.it.:   5.9
      thresh= 1.152E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.331E-15

      iter #   9 total cpu time :   534.0 secs   av.it.:   6.4
      thresh= 7.301E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.794E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   535.6 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.481E-06

      iter #   2 total cpu time :   536.9 secs   av.it.:   5.7
      thresh= 1.866E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.049E-07

      iter #   3 total cpu time :   538.2 secs   av.it.:   5.7
      thresh= 6.363E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.993E-08

      iter #   4 total cpu time :   539.6 secs   av.it.:   5.9
      thresh= 2.448E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.151E-08

      iter #   5 total cpu time :   540.9 secs   av.it.:   5.4
      thresh= 1.073E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.925E-09

      iter #   6 total cpu time :   542.3 secs   av.it.:   5.9
      thresh= 4.388E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.410E-11

      iter #   7 total cpu time :   543.6 secs   av.it.:   5.6
      thresh= 8.608E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.576E-11

      iter #   8 total cpu time :   545.2 secs   av.it.:   5.9
      thresh= 5.076E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.160E-12

      iter #   9 total cpu time :   546.9 secs   av.it.:   6.1
      thresh= 1.077E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.266E-14

      iter #  10 total cpu time :   548.4 secs   av.it.:   6.6
      thresh= 2.295E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.983E-15

      iter #  11 total cpu time :   549.3 secs   av.it.:   6.3
      thresh= 4.454E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.421E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   551.0 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.309E-07

      iter #   2 total cpu time :   552.6 secs   av.it.:   5.9
      thresh= 3.618E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.794E-08

      iter #   3 total cpu time :   554.0 secs   av.it.:   5.7
      thresh= 1.948E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.500E-09

      iter #   4 total cpu time :   555.3 secs   av.it.:   5.7
      thresh= 9.220E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.226E-10

      iter #   5 total cpu time :   556.7 secs   av.it.:   6.4
      thresh= 1.107E-06 alpha_mix =  0.300 |ddv_scf|^2 =  9.875E-12

      iter #   6 total cpu time :   558.1 secs   av.it.:   6.1
      thresh= 3.142E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.639E-12

      iter #   7 total cpu time :   559.4 secs   av.it.:   6.2
      thresh= 1.280E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.066E-14

      iter #   8 total cpu time :   560.8 secs   av.it.:   5.7
      thresh= 2.463E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.083E-14

      iter #   9 total cpu time :   561.7 secs   av.it.:   6.1
      thresh= 1.443E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.061E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   563.5 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.424E-05

      iter #   2 total cpu time :   564.8 secs   av.it.:   5.4
      thresh= 3.774E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.612E-07

      iter #   3 total cpu time :   566.1 secs   av.it.:   6.0
      thresh= 6.010E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.941E-08

      iter #   4 total cpu time :   567.5 secs   av.it.:   5.8
      thresh= 2.818E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.760E-08

      iter #   5 total cpu time :   568.8 secs   av.it.:   6.0
      thresh= 1.327E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.226E-09

      iter #   6 total cpu time :   570.1 secs   av.it.:   6.0
      thresh= 4.718E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.744E-11

      iter #   7 total cpu time :   571.4 secs   av.it.:   5.4
      thresh= 8.212E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.848E-11

      iter #   8 total cpu time :   572.7 secs   av.it.:   5.8
      thresh= 5.337E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.234E-13

      iter #   9 total cpu time :   574.1 secs   av.it.:   6.4
      thresh= 9.074E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.963E-14

      iter #  10 total cpu time :   575.6 secs   av.it.:   6.7
      thresh= 1.401E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.158E-15

      iter #  11 total cpu time :   576.4 secs   av.it.:   5.9
      thresh= 3.403E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.488E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.125000000   0.505181486  -0.436358562
          2   0.375000000   0.360843918  -0.436358562
          3  -0.375000000   0.360843918  -0.436358562
          4   0.500000000   0.144337567  -0.436358562
          5  -0.500000000  -0.144337567  -0.436358562
          6   0.375000000  -0.360843918  -0.436358562
          7  -0.375000000  -0.360843918   0.436358562
          8   0.500000000  -0.144337567   0.436358562
          9  -0.500000000   0.144337567   0.436358562
         10  -0.125000000   0.505181486   0.436358562
         11  -0.125000000  -0.505181486   0.436358562
         12   0.125000000  -0.505181486   0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.125000000   0.505181486  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       8.003528 [THz] =     266.968955 [cm-1]
     freq (    2) =       8.166091 [THz] =     272.391482 [cm-1]
     freq (    3) =       9.176399 [THz] =     306.091708 [cm-1]
     freq (    4) =      14.422813 [THz] =     481.093261 [cm-1]
     freq (    5) =      15.100053 [THz] =     503.683564 [cm-1]
     freq (    6) =      16.725179 [THz] =     557.891924 [cm-1]
     freq (    7) =      21.051242 [THz] =     702.193853 [cm-1]
     freq (    8) =      22.256849 [THz] =     742.408568 [cm-1]
     freq (    9) =      23.517164 [THz] =     784.448139 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000  -0.3608439   0.1454529
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1179

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   768 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.41 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_5/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.3

     total cpu time spent up to now is       19.3 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_5/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000  -0.3608439   0.1454529 )

     No symmetry!

     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   768

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   5m17.66s CPU   9m47.48s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   588.4 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.625E-05

      iter #   2 total cpu time :   589.8 secs   av.it.:   5.7
      thresh= 8.140E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.217E-05

      iter #   3 total cpu time :   591.3 secs   av.it.:   5.1
      thresh= 7.223E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.622E-07

      iter #   4 total cpu time :   593.0 secs   av.it.:   6.7
      thresh= 4.027E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.108E-08

      iter #   5 total cpu time :   594.8 secs   av.it.:   6.7
      thresh= 1.763E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.974E-09

      iter #   6 total cpu time :   596.4 secs   av.it.:   6.7
      thresh= 5.454E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.815E-10

      iter #   7 total cpu time :   598.0 secs   av.it.:   6.6
      thresh= 1.678E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.169E-11

      iter #   8 total cpu time :   599.6 secs   av.it.:   6.8
      thresh= 7.855E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.408E-11

      iter #   9 total cpu time :   601.1 secs   av.it.:   5.8
      thresh= 3.753E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.699E-12

      iter #  10 total cpu time :   602.6 secs   av.it.:   6.4
      thresh= 1.643E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.830E-13

      iter #  11 total cpu time :   604.1 secs   av.it.:   6.4
      thresh= 8.849E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.004E-13

      iter #  12 total cpu time :   605.8 secs   av.it.:   5.8
      thresh= 5.481E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.247E-14

      iter #  13 total cpu time :   607.5 secs   av.it.:   6.8
      thresh= 1.802E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.342E-15

      iter #  14 total cpu time :   608.7 secs   av.it.:   6.6
      thresh= 7.964E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.281E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   610.3 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.121E-06

      iter #   2 total cpu time :   611.9 secs   av.it.:   6.1
      thresh= 1.767E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.592E-06

      iter #   3 total cpu time :   613.4 secs   av.it.:   5.2
      thresh= 1.610E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.555E-08

      iter #   4 total cpu time :   615.1 secs   av.it.:   6.4
      thresh= 1.599E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.447E-09

      iter #   5 total cpu time :   616.9 secs   av.it.:   6.1
      thresh= 6.669E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.095E-10

      iter #   6 total cpu time :   620.0 secs   av.it.:   6.3
      thresh= 1.047E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.507E-11

      iter #   7 total cpu time :   621.7 secs   av.it.:   6.6
      thresh= 3.882E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.026E-12

      iter #   8 total cpu time :   623.2 secs   av.it.:   6.4
      thresh= 1.013E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.614E-13

      iter #   9 total cpu time :   624.8 secs   av.it.:   6.6
      thresh= 6.012E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.550E-14

      iter #  10 total cpu time :   626.3 secs   av.it.:   6.7
      thresh= 1.245E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.228E-15

      iter #  11 total cpu time :   628.0 secs   av.it.:   6.4
      thresh= 5.682E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.093E-15

      iter #  12 total cpu time :   629.1 secs   av.it.:   6.3
      thresh= 3.306E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.737E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   631.0 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.913E-05

      iter #   2 total cpu time :   632.5 secs   av.it.:   5.7
      thresh= 7.009E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.802E-05

      iter #   3 total cpu time :   634.1 secs   av.it.:   5.1
      thresh= 6.166E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.889E-07

      iter #   4 total cpu time :   635.7 secs   av.it.:   6.8
      thresh= 4.346E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.269E-08

      iter #   5 total cpu time :   637.2 secs   av.it.:   6.5
      thresh= 1.506E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.005E-09

      iter #   6 total cpu time :   638.9 secs   av.it.:   6.7
      thresh= 6.329E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.802E-10

      iter #   7 total cpu time :   640.6 secs   av.it.:   6.4
      thresh= 1.342E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.713E-11

      iter #   8 total cpu time :   642.3 secs   av.it.:   6.8
      thresh= 6.865E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.643E-12

      iter #   9 total cpu time :   643.9 secs   av.it.:   5.9
      thresh= 2.155E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.109E-12

      iter #  10 total cpu time :   645.5 secs   av.it.:   5.9
      thresh= 1.452E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.596E-13

      iter #  11 total cpu time :   647.2 secs   av.it.:   6.5
      thresh= 6.780E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.566E-14

      iter #  12 total cpu time :   648.8 secs   av.it.:   6.2
      thresh= 2.359E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.026E-14

      iter #  13 total cpu time :   650.5 secs   av.it.:   6.4
      thresh= 1.423E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.986E-15

      iter #  14 total cpu time :   651.6 secs   av.it.:   6.3
      thresh= 6.314E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.205E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   654.7 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.801E-05

      iter #   2 total cpu time :   656.3 secs   av.it.:   5.6
      thresh= 8.247E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.065E-05

      iter #   3 total cpu time :   657.8 secs   av.it.:   5.1
      thresh= 7.117E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.236E-07

      iter #   4 total cpu time :   659.3 secs   av.it.:   6.9
      thresh= 4.729E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.576E-08

      iter #   5 total cpu time :   661.0 secs   av.it.:   6.7
      thresh= 1.605E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.623E-09

      iter #   6 total cpu time :   662.7 secs   av.it.:   6.8
      thresh= 6.019E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.736E-10

      iter #   7 total cpu time :   664.4 secs   av.it.:   6.7
      thresh= 1.654E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.183E-11

      iter #   8 total cpu time :   666.0 secs   av.it.:   7.1
      thresh= 7.199E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.068E-11

      iter #   9 total cpu time :   667.6 secs   av.it.:   5.3
      thresh= 3.268E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.187E-12

      iter #  10 total cpu time :   669.3 secs   av.it.:   6.2
      thresh= 1.479E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.056E-13

      iter #  11 total cpu time :   670.8 secs   av.it.:   6.3
      thresh= 7.111E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.156E-14

      iter #  12 total cpu time :   672.4 secs   av.it.:   6.6
      thresh= 2.271E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.948E-14

      iter #  13 total cpu time :   674.0 secs   av.it.:   6.1
      thresh= 1.396E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.817E-15

      iter #  14 total cpu time :   675.7 secs   av.it.:   6.3
      thresh= 8.257E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.235E-15

      iter #  15 total cpu time :   676.7 secs   av.it.:   6.8
      thresh= 3.514E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.643E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   678.5 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.138E-05

      iter #   2 total cpu time :   680.1 secs   av.it.:   5.9
      thresh= 4.623E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.491E-05

      iter #   3 total cpu time :   681.7 secs   av.it.:   5.2
      thresh= 3.861E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.281E-07

      iter #   4 total cpu time :   683.4 secs   av.it.:   6.7
      thresh= 4.776E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.504E-08

      iter #   5 total cpu time :   685.5 secs   av.it.:   6.9
      thresh= 1.582E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.646E-09

      iter #   6 total cpu time :   687.4 secs   av.it.:   6.7
      thresh= 5.144E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.349E-10

      iter #   7 total cpu time :   688.9 secs   av.it.:   6.7
      thresh= 1.533E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.188E-11

      iter #   8 total cpu time :   690.5 secs   av.it.:   7.0
      thresh= 7.203E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.662E-11

      iter #   9 total cpu time :   692.2 secs   av.it.:   5.4
      thresh= 4.077E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.832E-12

      iter #  10 total cpu time :   693.7 secs   av.it.:   6.5
      thresh= 1.353E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.655E-13

      iter #  11 total cpu time :   695.5 secs   av.it.:   6.4
      thresh= 6.046E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.832E-14

      iter #  12 total cpu time :   697.2 secs   av.it.:   6.6
      thresh= 2.198E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.646E-14

      iter #  13 total cpu time :   698.7 secs   av.it.:   6.1
      thresh= 1.283E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.965E-15

      iter #  14 total cpu time :   699.8 secs   av.it.:   6.8
      thresh= 4.433E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.050E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   701.6 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.427E-05

      iter #   2 total cpu time :   703.2 secs   av.it.:   5.7
      thresh= 5.854E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.749E-05

      iter #   3 total cpu time :   704.8 secs   av.it.:   5.1
      thresh= 5.244E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.621E-08

      iter #   4 total cpu time :   706.5 secs   av.it.:   6.6
      thresh= 1.619E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.711E-09

      iter #   5 total cpu time :   708.1 secs   av.it.:   6.1
      thresh= 8.192E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.561E-10

      iter #   6 total cpu time :   709.7 secs   av.it.:   6.2
      thresh= 2.358E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.449E-11

      iter #   7 total cpu time :   711.3 secs   av.it.:   6.8
      thresh= 3.807E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.265E-12

      iter #   8 total cpu time :   713.0 secs   av.it.:   6.7
      thresh= 1.505E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.927E-13

      iter #   9 total cpu time :   714.6 secs   av.it.:   6.1
      thresh= 8.904E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.294E-13

      iter #  10 total cpu time :   716.3 secs   av.it.:   6.4
      thresh= 4.790E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.670E-14

      iter #  11 total cpu time :   718.0 secs   av.it.:   6.7
      thresh= 1.634E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.109E-15

      iter #  12 total cpu time :   719.1 secs   av.it.:   6.7
      thresh= 4.593E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.484E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   721.1 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.450E-05

      iter #   2 total cpu time :   722.8 secs   av.it.:   5.9
      thresh= 4.950E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.809E-05

      iter #   3 total cpu time :   724.4 secs   av.it.:   5.2
      thresh= 4.253E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.251E-07

      iter #   4 total cpu time :   726.0 secs   av.it.:   6.8
      thresh= 4.744E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.956E-08

      iter #   5 total cpu time :   727.7 secs   av.it.:   6.5
      thresh= 1.398E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.442E-09

      iter #   6 total cpu time :   729.3 secs   av.it.:   6.7
      thresh= 5.867E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.316E-10

      iter #   7 total cpu time :   730.9 secs   av.it.:   6.6
      thresh= 1.147E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.663E-11

      iter #   8 total cpu time :   732.5 secs   av.it.:   6.8
      thresh= 6.052E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.413E-12

      iter #   9 total cpu time :   734.0 secs   av.it.:   5.9
      thresh= 2.327E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.882E-12

      iter #  10 total cpu time :   735.5 secs   av.it.:   6.2
      thresh= 1.372E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.711E-13

      iter #  11 total cpu time :   737.1 secs   av.it.:   6.4
      thresh= 5.206E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.977E-14

      iter #  12 total cpu time :   738.7 secs   av.it.:   6.7
      thresh= 1.994E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.838E-14

      iter #  13 total cpu time :   740.2 secs   av.it.:   6.0
      thresh= 1.356E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.755E-15

      iter #  14 total cpu time :   741.8 secs   av.it.:   6.1
      thresh= 6.128E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.076E-15

      iter #  15 total cpu time :   742.9 secs   av.it.:   6.7
      thresh= 3.280E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.453E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   744.6 secs   av.it.:   2.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.593E-06

      iter #   2 total cpu time :   746.4 secs   av.it.:   6.1
      thresh= 2.365E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.491E-06

      iter #   3 total cpu time :   747.9 secs   av.it.:   5.2
      thresh= 2.119E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.431E-08

      iter #   4 total cpu time :   749.5 secs   av.it.:   6.3
      thresh= 1.559E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.565E-09

      iter #   5 total cpu time :   751.5 secs   av.it.:   6.2
      thresh= 6.757E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.964E-11

      iter #   6 total cpu time :   753.1 secs   av.it.:   6.8
      thresh= 8.345E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.080E-11

      iter #   7 total cpu time :   754.9 secs   av.it.:   6.8
      thresh= 3.286E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.461E-12

      iter #   8 total cpu time :   756.7 secs   av.it.:   6.7
      thresh= 1.209E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.427E-13

      iter #   9 total cpu time :   758.5 secs   av.it.:   6.5
      thresh= 5.854E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.518E-14

      iter #  10 total cpu time :   760.0 secs   av.it.:   6.4
      thresh= 2.349E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.493E-14

      iter #  11 total cpu time :   761.7 secs   av.it.:   6.3
      thresh= 1.222E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.706E-15

      iter #  12 total cpu time :   762.9 secs   av.it.:   7.0
      thresh= 7.554E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.210E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   764.7 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.827E-05

      iter #   2 total cpu time :   766.2 secs   av.it.:   5.6
      thresh= 9.395E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.800E-05

      iter #   3 total cpu time :   767.8 secs   av.it.:   5.1
      thresh= 8.246E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.943E-07

      iter #   4 total cpu time :   769.4 secs   av.it.:   6.5
      thresh= 4.408E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.936E-08

      iter #   5 total cpu time :   771.0 secs   av.it.:   6.5
      thresh= 1.713E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.064E-09

      iter #   6 total cpu time :   772.6 secs   av.it.:   6.6
      thresh= 6.375E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.283E-10

      iter #   7 total cpu time :   774.1 secs   av.it.:   6.5
      thresh= 1.511E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.224E-11

      iter #   8 total cpu time :   775.7 secs   av.it.:   6.8
      thresh= 7.228E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.619E-11

      iter #   9 total cpu time :   777.3 secs   av.it.:   5.3
      thresh= 4.024E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.612E-12

      iter #  10 total cpu time :   778.8 secs   av.it.:   6.2
      thresh= 1.270E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.657E-13

      iter #  11 total cpu time :   780.4 secs   av.it.:   6.6
      thresh= 7.521E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.628E-14

      iter #  12 total cpu time :   782.3 secs   av.it.:   6.9
      thresh= 1.905E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.840E-15

      iter #  13 total cpu time :   783.8 secs   av.it.:   5.9
      thresh= 8.271E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.570E-15

      iter #  14 total cpu time :   785.4 secs   av.it.:   6.2
      thresh= 5.070E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.149E-15

      iter #  15 total cpu time :   786.5 secs   av.it.:   6.3
      thresh= 3.390E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.472E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   24
     List of q in the star:
          1   0.125000000  -0.360843918   0.145452854
          2   0.125000000  -0.360843918  -0.145452854
          3  -0.375000000  -0.072168784   0.145452854
          4  -0.375000000  -0.072168784  -0.145452854
          5   0.375000000  -0.072168784   0.145452854
          6  -0.250000000  -0.288675135   0.145452854
          7   0.250000000   0.288675135   0.145452854
          8  -0.375000000   0.072168784   0.145452854
          9   0.375000000   0.072168784  -0.145452854
         10  -0.250000000   0.288675135  -0.145452854
         11   0.250000000  -0.288675135  -0.145452854
         12  -0.125000000  -0.360843918  -0.145452854
         13  -0.125000000   0.360843918  -0.145452854
         14   0.125000000   0.360843918  -0.145452854
         15   0.125000000   0.360843918   0.145452854
         16  -0.125000000  -0.360843918   0.145452854
         17  -0.375000000   0.072168784  -0.145452854
         18   0.250000000   0.288675135  -0.145452854
         19  -0.250000000  -0.288675135  -0.145452854
         20   0.375000000  -0.072168784  -0.145452854
         21  -0.125000000   0.360843918   0.145452854
         22   0.250000000  -0.288675135   0.145452854
         23  -0.250000000   0.288675135   0.145452854
         24   0.375000000   0.072168784   0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.125000000  -0.360843918   0.145452854 ) 

 **************************************************************************
     freq (    1) =       7.201621 [THz] =     240.220217 [cm-1]
     freq (    2) =       7.278155 [THz] =     242.773103 [cm-1]
     freq (    3) =       9.117284 [THz] =     304.119846 [cm-1]
     freq (    4) =      12.394197 [THz] =     413.425923 [cm-1]
     freq (    5) =      14.013429 [THz] =     467.437672 [cm-1]
     freq (    6) =      17.524489 [THz] =     584.554027 [cm-1]
     freq (    7) =      18.914099 [THz] =     630.906442 [cm-1]
     freq (    8) =      22.291295 [THz] =     743.557555 [cm-1]
     freq (    9) =      24.093159 [THz] =     803.661276 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000  -0.3608439  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1299

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   512 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.62 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_6/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.0

     total cpu time spent up to now is       23.3 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_6/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000  -0.3608439  -0.4363586 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   512

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   7m16.76s CPU  13m15.80s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   796.6 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.437E-05

      iter #   2 total cpu time :   797.9 secs   av.it.:   5.6
      thresh= 3.791E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.171E-06

      iter #   3 total cpu time :   799.3 secs   av.it.:   5.7
      thresh= 1.082E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.061E-07

      iter #   4 total cpu time :   800.6 secs   av.it.:   5.8
      thresh= 3.258E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.992E-08

      iter #   5 total cpu time :   802.0 secs   av.it.:   6.2
      thresh= 1.412E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.366E-09

      iter #   6 total cpu time :   803.4 secs   av.it.:   6.2
      thresh= 3.696E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.481E-11

      iter #   7 total cpu time :   804.7 secs   av.it.:   5.7
      thresh= 8.649E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.446E-11

      iter #   8 total cpu time :   806.0 secs   av.it.:   6.0
      thresh= 4.945E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.555E-12

      iter #   9 total cpu time :   807.3 secs   av.it.:   5.8
      thresh= 1.247E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.948E-13

      iter #  10 total cpu time :   808.7 secs   av.it.:   6.2
      thresh= 6.283E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.174E-14

      iter #  11 total cpu time :   810.3 secs   av.it.:   6.0
      thresh= 1.084E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.156E-15

      iter #  12 total cpu time :   811.2 secs   av.it.:   6.2
      thresh= 6.447E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.562E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   813.1 secs   av.it.:   2.3
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.918E-06

      iter #   2 total cpu time :   814.5 secs   av.it.:   5.6
      thresh= 2.218E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.027E-07

      iter #   3 total cpu time :   816.1 secs   av.it.:   5.5
      thresh= 6.346E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.935E-08

      iter #   4 total cpu time :   817.5 secs   av.it.:   5.7
      thresh= 1.391E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.357E-09

      iter #   5 total cpu time :   818.8 secs   av.it.:   5.7
      thresh= 4.855E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.203E-11

      iter #   6 total cpu time :   820.1 secs   av.it.:   6.1
      thresh= 9.057E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.576E-12

      iter #   7 total cpu time :   821.5 secs   av.it.:   6.0
      thresh= 1.891E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.177E-12

      iter #   8 total cpu time :   823.1 secs   av.it.:   5.7
      thresh= 1.085E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.895E-13

      iter #   9 total cpu time :   824.4 secs   av.it.:   6.0
      thresh= 4.354E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.904E-15

      iter #  10 total cpu time :   825.7 secs   av.it.:   6.1
      thresh= 8.309E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.294E-15

      iter #  11 total cpu time :   826.8 secs   av.it.:   6.1
      thresh= 4.790E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.162E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   829.9 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.788E-06

      iter #   2 total cpu time :   831.3 secs   av.it.:   5.7
      thresh= 3.129E-04 alpha_mix =  0.300 |ddv_scf|^2 =  8.563E-07

      iter #   3 total cpu time :   832.7 secs   av.it.:   5.7
      thresh= 9.254E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.171E-07

      iter #   4 total cpu time :   834.1 secs   av.it.:   5.9
      thresh= 3.422E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.417E-08

      iter #   5 total cpu time :   835.5 secs   av.it.:   6.0
      thresh= 1.190E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.924E-09

      iter #   6 total cpu time :   836.9 secs   av.it.:   5.9
      thresh= 4.387E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.714E-11

      iter #   7 total cpu time :   838.3 secs   av.it.:   5.7
      thresh= 8.783E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.907E-11

      iter #   8 total cpu time :   839.6 secs   av.it.:   6.0
      thresh= 5.391E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.610E-12

      iter #   9 total cpu time :   840.9 secs   av.it.:   5.5
      thresh= 1.269E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.869E-13

      iter #  10 total cpu time :   842.4 secs   av.it.:   6.1
      thresh= 6.978E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.148E-15

      iter #  11 total cpu time :   843.3 secs   av.it.:   6.6
      thresh= 5.611E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.199E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   845.0 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.571E-05

      iter #   2 total cpu time :   846.4 secs   av.it.:   5.4
      thresh= 3.964E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.330E-07

      iter #   3 total cpu time :   847.7 secs   av.it.:   5.9
      thresh= 5.770E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.667E-08

      iter #   4 total cpu time :   849.1 secs   av.it.:   6.2
      thresh= 2.582E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.677E-09

      iter #   5 total cpu time :   850.6 secs   av.it.:   6.4
      thresh= 6.063E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.414E-11

      iter #   6 total cpu time :   852.2 secs   av.it.:   6.1
      thresh= 7.358E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.369E-11

      iter #   7 total cpu time :   853.7 secs   av.it.:   6.0
      thresh= 3.699E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.968E-13

      iter #   8 total cpu time :   855.0 secs   av.it.:   6.1
      thresh= 4.436E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.917E-14

      iter #   9 total cpu time :   855.9 secs   av.it.:   6.3
      thresh= 2.630E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.352E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :   857.9 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.571E-05

      iter #   2 total cpu time :   859.2 secs   av.it.:   5.4
      thresh= 3.964E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.330E-07

      iter #   3 total cpu time :   860.7 secs   av.it.:   5.9
      thresh= 5.770E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.667E-08

      iter #   4 total cpu time :   862.1 secs   av.it.:   6.2
      thresh= 2.582E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.677E-09

      iter #   5 total cpu time :   864.5 secs   av.it.:   6.4
      thresh= 6.063E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.414E-11

      iter #   6 total cpu time :   865.9 secs   av.it.:   6.1
      thresh= 7.358E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.369E-11

      iter #   7 total cpu time :   867.3 secs   av.it.:   6.0
      thresh= 3.699E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.968E-13

      iter #   8 total cpu time :   868.9 secs   av.it.:   6.1
      thresh= 4.436E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.917E-14

      iter #   9 total cpu time :   869.7 secs   av.it.:   6.3
      thresh= 2.630E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.352E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :   871.5 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.742E-06

      iter #   2 total cpu time :   872.8 secs   av.it.:   5.5
      thresh= 1.320E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.427E-08

      iter #   3 total cpu time :   874.1 secs   av.it.:   5.6
      thresh= 2.104E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.464E-08

      iter #   4 total cpu time :   875.6 secs   av.it.:   5.8
      thresh= 1.210E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.992E-10

      iter #   5 total cpu time :   877.0 secs   av.it.:   6.4
      thresh= 1.411E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.640E-11

      iter #   6 total cpu time :   878.4 secs   av.it.:   5.9
      thresh= 4.049E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.397E-12

      iter #   7 total cpu time :   879.8 secs   av.it.:   6.3
      thresh= 1.182E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.387E-14

      iter #   8 total cpu time :   881.2 secs   av.it.:   5.9
      thresh= 1.178E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.227E-15

      iter #   9 total cpu time :   882.1 secs   av.it.:   6.3
      thresh= 7.230E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.338E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :   883.9 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.794E-06

      iter #   2 total cpu time :   885.3 secs   av.it.:   5.6
      thresh= 3.130E-04 alpha_mix =  0.300 |ddv_scf|^2 =  8.237E-07

      iter #   3 total cpu time :   886.6 secs   av.it.:   5.8
      thresh= 9.076E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.326E-07

      iter #   4 total cpu time :   888.0 secs   av.it.:   5.9
      thresh= 3.641E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.298E-08

      iter #   5 total cpu time :   889.4 secs   av.it.:   5.8
      thresh= 1.139E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.781E-09

      iter #   6 total cpu time :   890.9 secs   av.it.:   6.0
      thresh= 4.221E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.397E-11

      iter #   7 total cpu time :   892.3 secs   av.it.:   5.5
      thresh= 7.998E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.643E-11

      iter #   8 total cpu time :   893.8 secs   av.it.:   5.9
      thresh= 5.141E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.045E-12

      iter #   9 total cpu time :   895.5 secs   av.it.:   5.8
      thresh= 1.022E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.031E-13

      iter #  10 total cpu time :   897.1 secs   av.it.:   6.2
      thresh= 5.506E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.713E-15

      iter #  11 total cpu time :   898.1 secs   av.it.:   6.7
      thresh= 6.093E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.579E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :   899.9 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.474E-07

      iter #   2 total cpu time :   901.4 secs   av.it.:   5.7
      thresh= 4.974E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.520E-08

      iter #   3 total cpu time :   902.8 secs   av.it.:   5.1
      thresh= 1.876E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.402E-08

      iter #   4 total cpu time :   904.1 secs   av.it.:   5.7
      thresh= 1.184E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.032E-10

      iter #   5 total cpu time :   905.8 secs   av.it.:   6.5
      thresh= 1.016E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.037E-12

      iter #   6 total cpu time :   907.1 secs   av.it.:   5.9
      thresh= 2.457E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.277E-12

      iter #   7 total cpu time :   908.5 secs   av.it.:   6.1
      thresh= 1.130E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.432E-14

      iter #   8 total cpu time :   910.0 secs   av.it.:   6.0
      thresh= 1.197E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.217E-15

      iter #   9 total cpu time :   910.8 secs   av.it.:   6.3
      thresh= 7.223E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.877E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :   912.4 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.438E-05

      iter #   2 total cpu time :   913.8 secs   av.it.:   5.6
      thresh= 3.793E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.139E-06

      iter #   3 total cpu time :   915.2 secs   av.it.:   5.7
      thresh= 1.067E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.221E-07

      iter #   4 total cpu time :   916.6 secs   av.it.:   5.8
      thresh= 3.495E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.819E-08

      iter #   5 total cpu time :   918.0 secs   av.it.:   6.0
      thresh= 1.349E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.068E-09

      iter #   6 total cpu time :   919.4 secs   av.it.:   6.0
      thresh= 4.548E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.092E-11

      iter #   7 total cpu time :   920.8 secs   av.it.:   5.6
      thresh= 8.421E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.882E-11

      iter #   8 total cpu time :   922.1 secs   av.it.:   6.0
      thresh= 5.368E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.997E-13

      iter #   9 total cpu time :   923.4 secs   av.it.:   5.8
      thresh= 9.485E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.705E-13

      iter #  10 total cpu time :   924.8 secs   av.it.:   6.3
      thresh= 5.201E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.603E-15

      iter #  11 total cpu time :   926.4 secs   av.it.:   6.3
      thresh= 7.485E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.666E-15

      iter #  12 total cpu time :   927.2 secs   av.it.:   6.3
      thresh= 4.082E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.048E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.125000000  -0.360843918  -0.436358562
          2  -0.375000000  -0.072168784  -0.436358562
          3   0.375000000  -0.072168784  -0.436358562
          4  -0.250000000  -0.288675135  -0.436358562
          5   0.250000000   0.288675135  -0.436358562
          6  -0.375000000   0.072168784  -0.436358562
          7   0.375000000   0.072168784   0.436358562
          8  -0.250000000   0.288675135   0.436358562
          9   0.250000000  -0.288675135   0.436358562
         10  -0.125000000  -0.360843918   0.436358562
         11  -0.125000000   0.360843918   0.436358562
         12   0.125000000   0.360843918   0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.125000000  -0.360843918  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       7.728147 [THz] =     257.783241 [cm-1]
     freq (    2) =       8.381213 [THz] =     279.567169 [cm-1]
     freq (    3) =       8.388032 [THz] =     279.794638 [cm-1]
     freq (    4) =      13.542500 [THz] =     451.729178 [cm-1]
     freq (    5) =      13.791646 [THz] =     460.039796 [cm-1]
     freq (    6) =      17.719228 [THz] =     591.049827 [cm-1]
     freq (    7) =      18.480056 [THz] =     616.428317 [cm-1]
     freq (    8) =      21.963222 [THz] =     732.614231 [cm-1]
     freq (    9) =      24.465289 [THz] =     816.074198 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000  -0.0721688   0.1454529
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    109                15395     5449    1035

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   432 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.22 MB

     Estimated total dynamical RAM >     173.17 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_7/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.1

     total cpu time spent up to now is       26.5 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_7/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000  -0.0721688   0.1454529 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   432

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   8m30.92s CPU  15m35.85s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :   936.5 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.852E-07

      iter #   2 total cpu time :   937.7 secs   av.it.:   6.0
      thresh= 8.861E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.513E-07

      iter #   3 total cpu time :   939.0 secs   av.it.:   6.2
      thresh= 5.013E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.418E-08

      iter #   4 total cpu time :   940.3 secs   av.it.:   6.1
      thresh= 1.191E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.444E-10

      iter #   5 total cpu time :   941.7 secs   av.it.:   6.4
      thresh= 1.563E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.579E-11

      iter #   6 total cpu time :   943.1 secs   av.it.:   6.1
      thresh= 8.111E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.647E-12

      iter #   7 total cpu time :   944.3 secs   av.it.:   6.6
      thresh= 1.283E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.789E-15

      iter #   8 total cpu time :   945.1 secs   av.it.:   6.8
      thresh= 5.281E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.872E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :   947.1 secs   av.it.:   2.7
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.531E-03

      iter #   2 total cpu time :   948.4 secs   av.it.:   5.2
      thresh= 3.913E-03 alpha_mix =  0.300 |ddv_scf|^2 =  6.516E-02

      iter #   3 total cpu time :   949.6 secs   av.it.:   4.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.837E-07

      iter #   4 total cpu time :   950.9 secs   av.it.:   6.2
      thresh= 7.640E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.079E-08

      iter #   5 total cpu time :   952.3 secs   av.it.:   5.6
      thresh= 1.755E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.573E-08

      iter #   6 total cpu time :   953.6 secs   av.it.:   5.4
      thresh= 1.254E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.901E-09

      iter #   7 total cpu time :   954.8 secs   av.it.:   4.9
      thresh= 4.360E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.286E-09

      iter #   8 total cpu time :   956.0 secs   av.it.:   3.6
      thresh= 4.781E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.505E-10

      iter #   9 total cpu time :   957.3 secs   av.it.:   5.5
      thresh= 1.872E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.298E-11

      iter #  10 total cpu time :   958.6 secs   av.it.:   5.5
      thresh= 4.794E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.668E-13

      iter #  11 total cpu time :   959.9 secs   av.it.:   6.4
      thresh= 6.056E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.251E-13

      iter #  12 total cpu time :   961.3 secs   av.it.:   5.4
      thresh= 6.520E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.009E-13

      iter #  13 total cpu time :   962.7 secs   av.it.:   5.1
      thresh= 3.177E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.392E-14

      iter #  14 total cpu time :   963.9 secs   av.it.:   5.1
      thresh= 1.546E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.519E-13

      iter #  15 total cpu time :   964.7 secs   av.it.:   4.6
      thresh= 3.897E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.869E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :   967.9 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.740E-03

      iter #   2 total cpu time :   969.2 secs   av.it.:   5.3
      thresh= 7.576E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.416E-01

      iter #   3 total cpu time :   970.4 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.258E-06

      iter #   4 total cpu time :   971.8 secs   av.it.:   6.4
      thresh= 1.122E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.021E-07

      iter #   5 total cpu time :   973.3 secs   av.it.:   6.3
      thresh= 3.196E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.699E-08

      iter #   6 total cpu time :   974.7 secs   av.it.:   5.3
      thresh= 1.643E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.275E-07

      iter #   7 total cpu time :   976.2 secs   av.it.:   4.3
      thresh= 4.770E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.483E-09

      iter #   8 total cpu time :   977.5 secs   av.it.:   5.2
      thresh= 9.210E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.768E-09

      iter #   9 total cpu time :   978.8 secs   av.it.:   5.5
      thresh= 4.205E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.714E-10

      iter #  10 total cpu time :   980.0 secs   av.it.:   4.1
      thresh= 2.777E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.385E-11

      iter #  11 total cpu time :   981.3 secs   av.it.:   6.2
      thresh= 4.884E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.074E-12

      iter #  12 total cpu time :   982.6 secs   av.it.:   5.5
      thresh= 2.253E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.247E-13

      iter #  13 total cpu time :   984.0 secs   av.it.:   5.5
      thresh= 6.517E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.745E-14

      iter #  14 total cpu time :   985.2 secs   av.it.:   5.6
      thresh= 2.957E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.496E-14

      iter #  15 total cpu time :   986.5 secs   av.it.:   5.7
      thresh= 1.223E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.672E-15

      iter #  16 total cpu time :   987.4 secs   av.it.:   6.0
      thresh= 8.169E-09 alpha_mix =  0.300 |ddv_scf|^2 =  8.170E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :   989.1 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.113E-03

      iter #   2 total cpu time :   990.3 secs   av.it.:   5.3
      thresh= 7.150E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.138E-01

      iter #   3 total cpu time :   991.6 secs   av.it.:   4.7
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.139E-06

      iter #   4 total cpu time :   992.8 secs   av.it.:   5.6
      thresh= 2.267E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.519E-07

      iter #   5 total cpu time :   994.2 secs   av.it.:   6.2
      thresh= 3.898E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.714E-08

      iter #   6 total cpu time :   995.4 secs   av.it.:   5.3
      thresh= 2.390E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.317E-07

      iter #   7 total cpu time :   996.6 secs   av.it.:   4.2
      thresh= 5.760E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.454E-09

      iter #   8 total cpu time :   997.8 secs   av.it.:   5.7
      thresh= 9.195E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.718E-09

      iter #   9 total cpu time :   999.1 secs   av.it.:   5.4
      thresh= 4.145E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.016E-10

      iter #  10 total cpu time :  1000.9 secs   av.it.:   5.0
      thresh= 1.008E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.838E-12

      iter #  11 total cpu time :  1003.0 secs   av.it.:   6.4
      thresh= 2.416E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.005E-13

      iter #  12 total cpu time :  1004.3 secs   av.it.:   6.6
      thresh= 3.170E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.560E-14

      iter #  13 total cpu time :  1005.5 secs   av.it.:   6.7
      thresh= 2.135E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.378E-13

      iter #  14 total cpu time :  1006.7 secs   av.it.:   4.5
      thresh= 3.712E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.413E-15

      iter #  15 total cpu time :  1008.4 secs   av.it.:   6.5
      thresh= 5.842E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.439E-14

      iter #  16 total cpu time :  1009.2 secs   av.it.:   4.4
      thresh= 1.200E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.352E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1010.9 secs   av.it.:   3.4
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.732E-03

      iter #   2 total cpu time :  1012.1 secs   av.it.:   5.3
      thresh= 7.571E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.391E-01

      iter #   3 total cpu time :  1013.3 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.445E-06

      iter #   4 total cpu time :  1014.7 secs   av.it.:   5.3
      thresh= 2.906E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.750E-07

      iter #   5 total cpu time :  1016.0 secs   av.it.:   6.1
      thresh= 4.184E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.548E-08

      iter #   6 total cpu time :  1017.3 secs   av.it.:   5.2
      thresh= 2.924E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.296E-07

      iter #   7 total cpu time :  1018.6 secs   av.it.:   4.1
      thresh= 5.741E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.602E-09

      iter #   8 total cpu time :  1020.0 secs   av.it.:   5.7
      thresh= 9.799E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.463E-09

      iter #   9 total cpu time :  1021.2 secs   av.it.:   5.5
      thresh= 3.824E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.563E-11

      iter #  10 total cpu time :  1022.5 secs   av.it.:   5.7
      thresh= 6.755E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.540E-12

      iter #  11 total cpu time :  1024.2 secs   av.it.:   5.9
      thresh= 3.089E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.574E-13

      iter #  12 total cpu time :  1025.5 secs   av.it.:   5.8
      thresh= 8.108E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.496E-14

      iter #  13 total cpu time :  1027.0 secs   av.it.:   6.5
      thresh= 2.549E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.236E-13

      iter #  14 total cpu time :  1028.2 secs   av.it.:   4.2
      thresh= 3.516E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.293E-15

      iter #  15 total cpu time :  1029.6 secs   av.it.:   6.5
      thresh= 7.933E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.753E-15

      iter #  16 total cpu time :  1030.5 secs   av.it.:   5.3
      thresh= 5.247E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.590E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1032.3 secs   av.it.:   3.5
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.360E-03

      iter #   2 total cpu time :  1033.9 secs   av.it.:   5.3
      thresh= 7.975E-03 alpha_mix =  0.300 |ddv_scf|^2 =  2.669E-01

      iter #   3 total cpu time :  1035.1 secs   av.it.:   4.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.098E-06

      iter #   4 total cpu time :  1036.5 secs   av.it.:   5.9
      thresh= 1.760E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.190E-07

      iter #   5 total cpu time :  1037.8 secs   av.it.:   6.3
      thresh= 3.450E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.018E-08

      iter #   6 total cpu time :  1039.1 secs   av.it.:   5.4
      thresh= 2.004E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.773E-07

      iter #   7 total cpu time :  1040.2 secs   av.it.:   4.2
      thresh= 5.266E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.957E-09

      iter #   8 total cpu time :  1041.5 secs   av.it.:   5.4
      thresh= 9.979E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.586E-09

      iter #   9 total cpu time :  1042.7 secs   av.it.:   5.4
      thresh= 3.983E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.168E-10

      iter #  10 total cpu time :  1044.1 secs   av.it.:   4.9
      thresh= 1.081E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.807E-12

      iter #  11 total cpu time :  1045.3 secs   av.it.:   6.4
      thresh= 2.968E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.537E-13

      iter #  12 total cpu time :  1046.7 secs   av.it.:   6.8
      thresh= 3.920E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.334E-13

      iter #  13 total cpu time :  1047.9 secs   av.it.:   5.9
      thresh= 3.652E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.249E-15

      iter #  14 total cpu time :  1049.2 secs   av.it.:   7.2
      thresh= 4.742E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.139E-15

      iter #  15 total cpu time :  1050.6 secs   av.it.:   5.5
      thresh= 5.602E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.111E-15

      iter #  16 total cpu time :  1051.7 secs   av.it.:   4.8
      thresh= 9.545E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.259E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1053.3 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.548E-08

      iter #   2 total cpu time :  1054.7 secs   av.it.:   5.8
      thresh= 2.747E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.646E-08

      iter #   3 total cpu time :  1056.0 secs   av.it.:   5.7
      thresh= 1.909E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.899E-10

      iter #   4 total cpu time :  1057.3 secs   av.it.:   6.6
      thresh= 1.378E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.591E-11

      iter #   5 total cpu time :  1058.7 secs   av.it.:   6.1
      thresh= 3.989E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.209E-12

      iter #   6 total cpu time :  1060.0 secs   av.it.:   6.3
      thresh= 1.791E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.740E-14

      iter #   7 total cpu time :  1061.4 secs   av.it.:   6.8
      thresh= 1.319E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.022E-15

      iter #   8 total cpu time :  1062.4 secs   av.it.:   6.6
      thresh= 4.497E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.777E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1064.6 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.315E-03

      iter #   2 total cpu time :  1066.0 secs   av.it.:   5.2
      thresh= 5.758E-03 alpha_mix =  0.300 |ddv_scf|^2 =  1.399E-01

      iter #   3 total cpu time :  1067.2 secs   av.it.:   4.5
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.898E-07

      iter #   4 total cpu time :  1068.6 secs   av.it.:   6.5
      thresh= 4.357E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.666E-08

      iter #   5 total cpu time :  1070.0 secs   av.it.:   6.0
      thresh= 1.291E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.094E-09

      iter #   6 total cpu time :  1071.3 secs   av.it.:   5.2
      thresh= 5.562E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.983E-10

      iter #   7 total cpu time :  1072.5 secs   av.it.:   5.0
      thresh= 2.825E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.827E-10

      iter #   8 total cpu time :  1073.7 secs   av.it.:   3.6
      thresh= 2.197E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.182E-11

      iter #   9 total cpu time :  1075.2 secs   av.it.:   6.0
      thresh= 3.438E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.370E-12

      iter #  10 total cpu time :  1076.5 secs   av.it.:   6.6
      thresh= 1.540E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.263E-13

      iter #  11 total cpu time :  1077.8 secs   av.it.:   5.9
      thresh= 5.712E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.749E-13

      iter #  12 total cpu time :  1079.2 secs   av.it.:   5.1
      thresh= 6.123E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.401E-15

      iter #  13 total cpu time :  1080.0 secs   av.it.:   5.4
      thresh= 8.603E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.597E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1081.6 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.852E-07

      iter #   2 total cpu time :  1083.0 secs   av.it.:   6.0
      thresh= 8.861E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.513E-07

      iter #   3 total cpu time :  1084.4 secs   av.it.:   6.2
      thresh= 5.013E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.418E-08

      iter #   4 total cpu time :  1085.9 secs   av.it.:   6.1
      thresh= 1.191E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.444E-10

      iter #   5 total cpu time :  1087.1 secs   av.it.:   6.4
      thresh= 1.563E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.579E-11

      iter #   6 total cpu time :  1088.6 secs   av.it.:   6.1
      thresh= 8.111E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.647E-12

      iter #   7 total cpu time :  1089.9 secs   av.it.:   6.6
      thresh= 1.283E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.789E-15

      iter #   8 total cpu time :  1090.7 secs   av.it.:   6.8
      thresh= 5.281E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.872E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.125000000  -0.072168784   0.145452854
          2  -0.125000000   0.072168784   0.145452854
          3  -0.125000000   0.072168784  -0.145452854
          4   0.125000000   0.072168784   0.145452854
          5   0.000000000  -0.144337567   0.145452854
          6   0.000000000   0.144337567   0.145452854
          7  -0.125000000  -0.072168784   0.145452854
          8   0.125000000  -0.072168784  -0.145452854
          9   0.000000000   0.144337567  -0.145452854
         10   0.000000000  -0.144337567  -0.145452854
         11  -0.125000000  -0.072168784  -0.145452854
         12   0.125000000   0.072168784  -0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.125000000  -0.072168784   0.145452854 ) 

 **************************************************************************
     freq (    1) =       4.514514 [THz] =     150.587980 [cm-1]
     freq (    2) =       4.982010 [THz] =     166.181982 [cm-1]
     freq (    3) =       6.385846 [THz] =     213.008890 [cm-1]
     freq (    4) =      10.261463 [THz] =     342.285578 [cm-1]
     freq (    5) =      10.929435 [THz] =     364.566696 [cm-1]
     freq (    6) =      12.548793 [THz] =     418.582670 [cm-1]
     freq (    7) =      17.193204 [THz] =     573.503548 [cm-1]
     freq (    8) =      17.613940 [THz] =     587.537794 [cm-1]
     freq (    9) =      20.560939 [THz] =     685.839099 [cm-1]
 **************************************************************************

     Calculation of q =    0.1250000  -0.0721688  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1191

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   288 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.48 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_8/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 19.8

     total cpu time spent up to now is       29.2 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_8/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.1250000  -0.0721688  -0.4363586 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   288

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :   9m49.57s CPU  18m18.80s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :  1099.4 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.285E-07

      iter #   2 total cpu time :  1100.5 secs   av.it.:   5.7
      thresh= 8.535E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.395E-07

      iter #   3 total cpu time :  1101.7 secs   av.it.:   5.9
      thresh= 4.893E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.354E-08

      iter #   4 total cpu time :  1103.2 secs   av.it.:   5.8
      thresh= 1.164E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.289E-10

      iter #   5 total cpu time :  1104.5 secs   av.it.:   5.8
      thresh= 1.513E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.271E-11

      iter #   6 total cpu time :  1105.7 secs   av.it.:   5.6
      thresh= 7.919E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.335E-12

      iter #   7 total cpu time :  1107.0 secs   av.it.:   6.1
      thresh= 1.156E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.777E-15

      iter #   8 total cpu time :  1107.7 secs   av.it.:   6.4
      thresh= 5.270E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.359E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :  1109.4 secs   av.it.:   2.7
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.580E-05

      iter #   2 total cpu time :  1110.5 secs   av.it.:   5.1
      thresh= 8.111E-04 alpha_mix =  0.300 |ddv_scf|^2 =  8.329E-05

      iter #   3 total cpu time :  1111.7 secs   av.it.:   4.8
      thresh= 9.126E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.228E-08

      iter #   4 total cpu time :  1113.0 secs   av.it.:   5.5
      thresh= 1.493E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.117E-09

      iter #   5 total cpu time :  1114.2 secs   av.it.:   5.5
      thresh= 8.436E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.285E-11

      iter #   6 total cpu time :  1115.3 secs   av.it.:   6.3
      thresh= 7.928E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.685E-12

      iter #   7 total cpu time :  1116.7 secs   av.it.:   6.0
      thresh= 1.920E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.464E-13

      iter #   8 total cpu time :  1117.8 secs   av.it.:   5.5
      thresh= 8.640E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.091E-13

      iter #   9 total cpu time :  1119.1 secs   av.it.:   5.8
      thresh= 3.303E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.631E-14

      iter #  10 total cpu time :  1120.2 secs   av.it.:   5.8
      thresh= 1.622E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.080E-15

      iter #  11 total cpu time :  1121.0 secs   av.it.:   6.0
      thresh= 3.286E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.799E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :  1122.7 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.713E-05

      iter #   2 total cpu time :  1124.0 secs   av.it.:   5.4
      thresh= 5.208E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.185E-05

      iter #   3 total cpu time :  1125.2 secs   av.it.:   4.8
      thresh= 5.644E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.740E-07

      iter #   4 total cpu time :  1126.3 secs   av.it.:   6.0
      thresh= 4.171E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.756E-08

      iter #   5 total cpu time :  1127.9 secs   av.it.:   6.0
      thresh= 1.325E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.220E-09

      iter #   6 total cpu time :  1129.1 secs   av.it.:   5.6
      thresh= 4.711E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.183E-10

      iter #   7 total cpu time :  1131.6 secs   av.it.:   6.2
      thresh= 1.784E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.842E-11

      iter #   8 total cpu time :  1132.8 secs   av.it.:   5.5
      thresh= 4.292E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.853E-12

      iter #   9 total cpu time :  1134.1 secs   av.it.:   5.6
      thresh= 2.975E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.853E-12

      iter #  10 total cpu time :  1135.2 secs   av.it.:   5.6
      thresh= 1.689E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.262E-13

      iter #  11 total cpu time :  1136.7 secs   av.it.:   6.1
      thresh= 3.552E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.328E-14

      iter #  12 total cpu time :  1137.8 secs   av.it.:   5.4
      thresh= 3.054E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.915E-15

      iter #  13 total cpu time :  1138.5 secs   av.it.:   6.5
      thresh= 7.691E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.133E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1140.6 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.013E-04

      iter #   2 total cpu time :  1141.8 secs   av.it.:   5.0
      thresh= 1.007E-03 alpha_mix =  0.300 |ddv_scf|^2 =  9.870E-06

      iter #   3 total cpu time :  1143.0 secs   av.it.:   5.1
      thresh= 3.142E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.658E-08

      iter #   4 total cpu time :  1144.3 secs   av.it.:   6.1
      thresh= 2.767E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.701E-09

      iter #   5 total cpu time :  1145.4 secs   av.it.:   5.5
      thresh= 4.124E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.820E-10

      iter #   6 total cpu time :  1146.6 secs   av.it.:   6.3
      thresh= 1.955E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.871E-12

      iter #   7 total cpu time :  1147.8 secs   av.it.:   6.1
      thresh= 2.806E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.467E-13

      iter #   8 total cpu time :  1149.0 secs   av.it.:   6.2
      thresh= 3.830E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.014E-15

      iter #   9 total cpu time :  1150.2 secs   av.it.:   6.0
      thresh= 8.375E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.339E-15

      iter #  10 total cpu time :  1151.0 secs   av.it.:   6.2
      thresh= 4.836E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.678E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1152.7 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.013E-04

      iter #   2 total cpu time :  1153.9 secs   av.it.:   5.0
      thresh= 1.007E-03 alpha_mix =  0.300 |ddv_scf|^2 =  9.870E-06

      iter #   3 total cpu time :  1155.1 secs   av.it.:   5.1
      thresh= 3.142E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.658E-08

      iter #   4 total cpu time :  1156.3 secs   av.it.:   6.1
      thresh= 2.767E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.701E-09

      iter #   5 total cpu time :  1157.5 secs   av.it.:   5.5
      thresh= 4.124E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.820E-10

      iter #   6 total cpu time :  1158.7 secs   av.it.:   6.3
      thresh= 1.955E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.871E-12

      iter #   7 total cpu time :  1160.0 secs   av.it.:   6.1
      thresh= 2.806E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.467E-13

      iter #   8 total cpu time :  1161.2 secs   av.it.:   6.2
      thresh= 3.830E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.014E-15

      iter #   9 total cpu time :  1162.5 secs   av.it.:   6.0
      thresh= 8.375E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.339E-15

      iter #  10 total cpu time :  1163.3 secs   av.it.:   6.2
      thresh= 4.836E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.678E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1166.1 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.713E-05

      iter #   2 total cpu time :  1167.9 secs   av.it.:   5.4
      thresh= 5.208E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.185E-05

      iter #   3 total cpu time :  1169.1 secs   av.it.:   4.8
      thresh= 5.644E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.740E-07

      iter #   4 total cpu time :  1170.4 secs   av.it.:   6.0
      thresh= 4.171E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.756E-08

      iter #   5 total cpu time :  1171.7 secs   av.it.:   6.0
      thresh= 1.325E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.220E-09

      iter #   6 total cpu time :  1172.9 secs   av.it.:   5.6
      thresh= 4.711E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.183E-10

      iter #   7 total cpu time :  1174.1 secs   av.it.:   6.2
      thresh= 1.784E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.842E-11

      iter #   8 total cpu time :  1175.2 secs   av.it.:   5.5
      thresh= 4.292E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.853E-12

      iter #   9 total cpu time :  1176.4 secs   av.it.:   5.6
      thresh= 2.975E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.853E-12

      iter #  10 total cpu time :  1177.7 secs   av.it.:   5.6
      thresh= 1.689E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.261E-13

      iter #  11 total cpu time :  1178.9 secs   av.it.:   6.1
      thresh= 3.552E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.328E-14

      iter #  12 total cpu time :  1180.1 secs   av.it.:   5.4
      thresh= 3.054E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.915E-15

      iter #  13 total cpu time :  1180.7 secs   av.it.:   6.5
      thresh= 7.691E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.133E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1182.4 secs   av.it.:   1.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.392E-08

      iter #   2 total cpu time :  1183.7 secs   av.it.:   5.2
      thresh= 2.719E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.579E-08

      iter #   3 total cpu time :  1184.9 secs   av.it.:   5.1
      thresh= 1.892E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.584E-11

      iter #   4 total cpu time :  1186.2 secs   av.it.:   5.8
      thresh= 8.114E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.890E-11

      iter #   5 total cpu time :  1187.3 secs   av.it.:   5.6
      thresh= 4.347E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.853E-13

      iter #   6 total cpu time :  1188.6 secs   av.it.:   6.0
      thresh= 4.304E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.744E-15

      iter #   7 total cpu time :  1189.3 secs   av.it.:   5.6
      thresh= 4.176E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.039E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1191.0 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.702E-06

      iter #   2 total cpu time :  1192.2 secs   av.it.:   5.3
      thresh= 1.644E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.113E-07

      iter #   3 total cpu time :  1193.6 secs   av.it.:   5.1
      thresh= 5.580E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.081E-08

      iter #   4 total cpu time :  1194.7 secs   av.it.:   5.4
      thresh= 1.443E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.817E-10

      iter #   5 total cpu time :  1195.9 secs   av.it.:   5.6
      thresh= 1.348E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.694E-11

      iter #   6 total cpu time :  1197.5 secs   av.it.:   6.0
      thresh= 4.115E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.996E-13

      iter #   7 total cpu time :  1198.8 secs   av.it.:   5.9
      thresh= 4.468E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.102E-14

      iter #   8 total cpu time :  1199.5 secs   av.it.:   6.1
      thresh= 2.025E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.986E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1201.3 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.285E-07

      iter #   2 total cpu time :  1202.5 secs   av.it.:   5.7
      thresh= 8.535E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.395E-07

      iter #   3 total cpu time :  1203.7 secs   av.it.:   5.9
      thresh= 4.893E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.354E-08

      iter #   4 total cpu time :  1205.0 secs   av.it.:   5.8
      thresh= 1.164E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.289E-10

      iter #   5 total cpu time :  1206.1 secs   av.it.:   5.8
      thresh= 1.513E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.271E-11

      iter #   6 total cpu time :  1207.4 secs   av.it.:   5.6
      thresh= 7.919E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.335E-12

      iter #   7 total cpu time :  1208.6 secs   av.it.:   6.1
      thresh= 1.156E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.777E-15

      iter #   8 total cpu time :  1209.5 secs   av.it.:   6.4
      thresh= 5.270E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.359E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    6
     List of q in the star:
          1   0.125000000  -0.072168784  -0.436358562
          2   0.125000000   0.072168784  -0.436358562
          3   0.000000000  -0.144337567  -0.436358562
          4   0.000000000   0.144337567  -0.436358562
          5  -0.125000000  -0.072168784  -0.436358562
          6  -0.125000000   0.072168784  -0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.125000000  -0.072168784  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       6.939916 [THz] =     231.490668 [cm-1]
     freq (    2) =       7.090205 [THz] =     236.503774 [cm-1]
     freq (    3) =       8.478127 [THz] =     282.799866 [cm-1]
     freq (    4) =       8.537460 [THz] =     284.779008 [cm-1]
     freq (    5) =      10.577096 [THz] =     352.813934 [cm-1]
     freq (    6) =      12.276377 [THz] =     409.495869 [cm-1]
     freq (    7) =      16.775058 [THz] =     559.555716 [cm-1]
     freq (    8) =      17.557823 [THz] =     585.665934 [cm-1]
     freq (    9) =      19.388262 [THz] =     646.722804 [cm-1]
 **************************************************************************

     Calculation of q =    0.3750000   0.6495191   0.1454529
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1347

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   432 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.24 MB

     Estimated total dynamical RAM >     173.84 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_9/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.1

     total cpu time spent up to now is       32.2 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_9/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.3750000   0.6495191   0.1454529 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   432

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  10m42.46s CPU  20m18.38s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :  1219.1 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.475E-05

      iter #   2 total cpu time :  1220.3 secs   av.it.:   5.7
      thresh= 3.840E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.865E-07

      iter #   3 total cpu time :  1221.7 secs   av.it.:   6.5
      thresh= 5.353E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.646E-08

      iter #   4 total cpu time :  1223.1 secs   av.it.:   6.5
      thresh= 2.765E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.378E-08

      iter #   5 total cpu time :  1224.7 secs   av.it.:   6.8
      thresh= 1.174E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.700E-10

      iter #   6 total cpu time :  1226.1 secs   av.it.:   6.9
      thresh= 2.588E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.554E-11

      iter #   7 total cpu time :  1227.5 secs   av.it.:   6.1
      thresh= 5.053E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.011E-11

      iter #   8 total cpu time :  1228.8 secs   av.it.:   6.7
      thresh= 3.180E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.101E-13

      iter #   9 total cpu time :  1230.2 secs   av.it.:   6.8
      thresh= 4.584E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.739E-14

      iter #  10 total cpu time :  1231.2 secs   av.it.:   7.0
      thresh= 1.655E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.925E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :  1233.0 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.928E-06

      iter #   2 total cpu time :  1234.3 secs   av.it.:   5.5
      thresh= 2.435E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.951E-07

      iter #   3 total cpu time :  1235.6 secs   av.it.:   6.0
      thresh= 4.417E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.978E-08

      iter #   4 total cpu time :  1237.0 secs   av.it.:   6.2
      thresh= 2.642E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.127E-09

      iter #   5 total cpu time :  1238.3 secs   av.it.:   6.4
      thresh= 7.828E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.106E-10

      iter #   6 total cpu time :  1239.7 secs   av.it.:   6.1
      thresh= 1.052E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.621E-11

      iter #   7 total cpu time :  1241.0 secs   av.it.:   6.2
      thresh= 5.120E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.906E-13

      iter #   8 total cpu time :  1242.4 secs   av.it.:   6.0
      thresh= 8.310E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.309E-13

      iter #   9 total cpu time :  1243.7 secs   av.it.:   6.6
      thresh= 4.805E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.238E-15

      iter #  10 total cpu time :  1244.6 secs   av.it.:   6.7
      thresh= 3.518E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.608E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :  1246.5 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.489E-07

      iter #   2 total cpu time :  1248.9 secs   av.it.:   6.4
      thresh= 4.989E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.375E-08

      iter #   3 total cpu time :  1250.5 secs   av.it.:   5.6
      thresh= 1.837E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.308E-08

      iter #   4 total cpu time :  1251.8 secs   av.it.:   6.0
      thresh= 1.144E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.036E-09

      iter #   5 total cpu time :  1253.5 secs   av.it.:   6.2
      thresh= 3.219E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.780E-11

      iter #   6 total cpu time :  1254.9 secs   av.it.:   6.8
      thresh= 4.219E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.195E-13

      iter #   7 total cpu time :  1256.4 secs   av.it.:   6.3
      thresh= 9.589E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.985E-13

      iter #   8 total cpu time :  1257.8 secs   av.it.:   6.6
      thresh= 5.464E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.440E-15

      iter #   9 total cpu time :  1258.6 secs   av.it.:   7.0
      thresh= 8.025E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.301E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1260.3 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.083E-05

      iter #   2 total cpu time :  1261.5 secs   av.it.:   5.8
      thresh= 3.291E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.651E-07

      iter #   3 total cpu time :  1262.9 secs   av.it.:   6.3
      thresh= 6.820E-05 alpha_mix =  0.300 |ddv_scf|^2 =  8.634E-08

      iter #   4 total cpu time :  1264.1 secs   av.it.:   6.2
      thresh= 2.938E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.591E-08

      iter #   5 total cpu time :  1265.5 secs   av.it.:   6.6
      thresh= 1.261E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.892E-10

      iter #   6 total cpu time :  1266.9 secs   av.it.:   6.7
      thresh= 3.145E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.311E-11

      iter #   7 total cpu time :  1268.1 secs   av.it.:   6.1
      thresh= 4.808E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.008E-11

      iter #   8 total cpu time :  1269.5 secs   av.it.:   6.6
      thresh= 3.176E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.191E-13

      iter #   9 total cpu time :  1270.8 secs   av.it.:   7.1
      thresh= 3.451E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.229E-14

      iter #  10 total cpu time :  1271.7 secs   av.it.:   7.1
      thresh= 1.108E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.799E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1273.4 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.155E-06

      iter #   2 total cpu time :  1274.7 secs   av.it.:   5.8
      thresh= 2.675E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.430E-07

      iter #   3 total cpu time :  1276.0 secs   av.it.:   6.0
      thresh= 5.857E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.836E-08

      iter #   4 total cpu time :  1277.5 secs   av.it.:   6.3
      thresh= 3.136E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.098E-09

      iter #   5 total cpu time :  1278.8 secs   av.it.:   6.4
      thresh= 9.539E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.129E-10

      iter #   6 total cpu time :  1280.2 secs   av.it.:   6.4
      thresh= 1.062E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.655E-11

      iter #   7 total cpu time :  1281.6 secs   av.it.:   6.4
      thresh= 6.046E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.245E-13

      iter #   8 total cpu time :  1283.1 secs   av.it.:   5.8
      thresh= 9.615E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.686E-13

      iter #   9 total cpu time :  1284.7 secs   av.it.:   6.6
      thresh= 6.071E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.174E-15

      iter #  10 total cpu time :  1285.6 secs   av.it.:   7.3
      thresh= 3.427E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.265E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1287.2 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.781E-07

      iter #   2 total cpu time :  1288.5 secs   av.it.:   6.4
      thresh= 8.821E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.534E-08

      iter #   3 total cpu time :  1289.8 secs   av.it.:   5.6
      thresh= 1.880E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.571E-08

      iter #   4 total cpu time :  1291.1 secs   av.it.:   6.3
      thresh= 1.253E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.049E-09

      iter #   5 total cpu time :  1292.4 secs   av.it.:   6.1
      thresh= 3.239E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.306E-11

      iter #   6 total cpu time :  1293.7 secs   av.it.:   7.0
      thresh= 5.750E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.300E-12

      iter #   7 total cpu time :  1295.0 secs   av.it.:   5.9
      thresh= 1.140E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.519E-13

      iter #   8 total cpu time :  1296.3 secs   av.it.:   6.4
      thresh= 7.429E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.876E-15

      iter #   9 total cpu time :  1297.7 secs   av.it.:   6.6
      thresh= 6.225E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.195E-15

      iter #  10 total cpu time :  1298.7 secs   av.it.:   6.7
      thresh= 3.456E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.194E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1300.4 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.898E-06

      iter #   2 total cpu time :  1301.7 secs   av.it.:   5.4
      thresh= 2.810E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.087E-07

      iter #   3 total cpu time :  1303.1 secs   av.it.:   6.1
      thresh= 4.569E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.053E-08

      iter #   4 total cpu time :  1304.5 secs   av.it.:   6.3
      thresh= 2.656E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.685E-09

      iter #   5 total cpu time :  1305.9 secs   av.it.:   6.6
      thresh= 7.540E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.196E-10

      iter #   6 total cpu time :  1307.3 secs   av.it.:   6.1
      thresh= 1.094E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.088E-11

      iter #   7 total cpu time :  1308.8 secs   av.it.:   6.3
      thresh= 5.557E-07 alpha_mix =  0.300 |ddv_scf|^2 =  7.678E-13

      iter #   8 total cpu time :  1310.2 secs   av.it.:   6.0
      thresh= 8.763E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.724E-13

      iter #   9 total cpu time :  1311.4 secs   av.it.:   6.7
      thresh= 5.219E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.429E-15

      iter #  10 total cpu time :  1312.4 secs   av.it.:   6.7
      thresh= 3.780E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.280E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1314.1 secs   av.it.:   2.3
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.569E-06

      iter #   2 total cpu time :  1315.6 secs   av.it.:   6.0
      thresh= 1.603E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.419E-08

      iter #   3 total cpu time :  1317.1 secs   av.it.:   5.8
      thresh= 2.328E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.686E-08

      iter #   4 total cpu time :  1318.3 secs   av.it.:   6.3
      thresh= 1.299E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.338E-09

      iter #   5 total cpu time :  1319.7 secs   av.it.:   6.0
      thresh= 3.658E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.593E-12

      iter #   6 total cpu time :  1321.1 secs   av.it.:   6.5
      thresh= 2.365E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.166E-12

      iter #   7 total cpu time :  1322.5 secs   av.it.:   6.4
      thresh= 1.472E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.898E-14

      iter #   8 total cpu time :  1324.1 secs   av.it.:   6.1
      thresh= 1.378E-08 alpha_mix =  0.300 |ddv_scf|^2 =  7.746E-15

      iter #   9 total cpu time :  1324.9 secs   av.it.:   6.6
      thresh= 8.801E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.193E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1326.7 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  8.421E-06

      iter #   2 total cpu time :  1328.0 secs   av.it.:   5.8
      thresh= 2.902E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.802E-07

      iter #   3 total cpu time :  1329.4 secs   av.it.:   6.1
      thresh= 8.833E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.824E-08

      iter #   4 total cpu time :  1330.7 secs   av.it.:   5.9
      thresh= 2.196E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.810E-08

      iter #   5 total cpu time :  1332.1 secs   av.it.:   6.6
      thresh= 1.345E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.571E-10

      iter #   6 total cpu time :  1333.4 secs   av.it.:   7.0
      thresh= 2.360E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.939E-11

      iter #   7 total cpu time :  1334.8 secs   av.it.:   6.2
      thresh= 4.403E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.724E-12

      iter #   8 total cpu time :  1336.2 secs   av.it.:   6.2
      thresh= 2.593E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.862E-13

      iter #   9 total cpu time :  1337.5 secs   av.it.:   6.7
      thresh= 4.315E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.632E-14

      iter #  10 total cpu time :  1338.8 secs   av.it.:   6.9
      thresh= 1.906E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.314E-15

      iter #  11 total cpu time :  1339.6 secs   av.it.:   6.5
      thresh= 3.625E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.392E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.375000000   0.649519053   0.145452854
          2  -0.375000000  -0.649519053  -0.145452854
          3   0.375000000   0.649519053  -0.145452854
          4  -0.375000000   0.649519053   0.145452854
          5   0.750000000   0.000000000   0.145452854
          6  -0.750000000   0.000000000   0.145452854
          7   0.375000000  -0.649519053   0.145452854
          8  -0.375000000  -0.649519053   0.145452854
          9   0.750000000   0.000000000  -0.145452854
         10  -0.750000000  -0.000000000  -0.145452854
         11  -0.375000000   0.649519053  -0.145452854
         12   0.375000000  -0.649519053  -0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.375000000   0.649519053   0.145452854 ) 

 **************************************************************************
     freq (    1) =       8.051260 [THz] =     268.561125 [cm-1]
     freq (    2) =       8.507806 [THz] =     283.789851 [cm-1]
     freq (    3) =       9.279164 [THz] =     309.519589 [cm-1]
     freq (    4) =      13.799907 [THz] =     460.315342 [cm-1]
     freq (    5) =      14.877558 [THz] =     496.261906 [cm-1]
     freq (    6) =      18.056218 [THz] =     602.290590 [cm-1]
     freq (    7) =      21.580543 [THz] =     719.849432 [cm-1]
     freq (    8) =      21.639673 [THz] =     721.821784 [cm-1]
     freq (    9) =      22.711159 [THz] =     757.562725 [cm-1]
 **************************************************************************

     Calculation of q =    0.3750000   0.6495191  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    139                15395     5449    1499

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   288 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.25 MB

     Estimated total dynamical RAM >     173.96 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_10/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 19.7

     total cpu time spent up to now is       34.9 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_10/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.3750000   0.6495191  -0.4363586 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   288

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  11m47.49s CPU  22m27.80s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :  1348.4 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.228E-05

      iter #   2 total cpu time :  1349.5 secs   av.it.:   5.3
      thresh= 3.504E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.914E-07

      iter #   3 total cpu time :  1350.6 secs   av.it.:   5.4
      thresh= 7.010E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.643E-08

      iter #   4 total cpu time :  1351.8 secs   av.it.:   5.7
      thresh= 2.577E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.188E-08

      iter #   5 total cpu time :  1352.9 secs   av.it.:   5.6
      thresh= 1.090E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.454E-10

      iter #   6 total cpu time :  1354.1 secs   av.it.:   6.0
      thresh= 1.566E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.594E-11

      iter #   7 total cpu time :  1355.2 secs   av.it.:   5.8
      thresh= 5.093E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.810E-12

      iter #   8 total cpu time :  1356.6 secs   av.it.:   5.7
      thresh= 1.676E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.560E-14

      iter #   9 total cpu time :  1357.8 secs   av.it.:   6.7
      thresh= 2.135E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.190E-15

      iter #  10 total cpu time :  1358.4 secs   av.it.:   6.2
      thresh= 3.450E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.145E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :  1360.1 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.869E-07

      iter #   2 total cpu time :  1361.3 secs   av.it.:   5.7
      thresh= 6.220E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.161E-08

      iter #   3 total cpu time :  1362.7 secs   av.it.:   5.4
      thresh= 2.272E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.175E-08

      iter #   4 total cpu time :  1363.8 secs   av.it.:   5.6
      thresh= 1.084E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.065E-09

      iter #   5 total cpu time :  1365.0 secs   av.it.:   5.5
      thresh= 4.545E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.812E-12

      iter #   6 total cpu time :  1366.6 secs   av.it.:   6.1
      thresh= 2.610E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.675E-12

      iter #   7 total cpu time :  1367.9 secs   av.it.:   6.0
      thresh= 1.294E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.582E-14

      iter #   8 total cpu time :  1369.2 secs   av.it.:   5.6
      thresh= 1.258E-08 alpha_mix =  0.300 |ddv_scf|^2 =  6.041E-15

      iter #   9 total cpu time :  1370.2 secs   av.it.:   6.1
      thresh= 7.772E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.260E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :  1371.8 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.218E-06

      iter #   2 total cpu time :  1373.0 secs   av.it.:   5.1
      thresh= 2.054E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.075E-07

      iter #   3 total cpu time :  1374.2 secs   av.it.:   4.8
      thresh= 3.279E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.010E-08

      iter #   4 total cpu time :  1375.4 secs   av.it.:   5.2
      thresh= 2.238E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.955E-10

      iter #   5 total cpu time :  1376.7 secs   av.it.:   6.0
      thresh= 2.440E-06 alpha_mix =  0.300 |ddv_scf|^2 =  9.346E-12

      iter #   6 total cpu time :  1377.9 secs   av.it.:   4.8
      thresh= 3.057E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.599E-12

      iter #   7 total cpu time :  1379.3 secs   av.it.:   5.8
      thresh= 1.612E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.486E-15

      iter #   8 total cpu time :  1380.6 secs   av.it.:   6.1
      thresh= 7.407E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.445E-15

      iter #   9 total cpu time :  1382.5 secs   av.it.:   5.9
      thresh= 4.945E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.193E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1384.2 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.571E-06

      iter #   2 total cpu time :  1385.3 secs   av.it.:   5.5
      thresh= 1.603E-04 alpha_mix =  0.300 |ddv_scf|^2 =  5.039E-07

      iter #   3 total cpu time :  1386.5 secs   av.it.:   5.8
      thresh= 7.098E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.817E-08

      iter #   4 total cpu time :  1387.7 secs   av.it.:   5.8
      thresh= 1.678E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.202E-10

      iter #   5 total cpu time :  1388.9 secs   av.it.:   6.1
      thresh= 2.281E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.756E-11

      iter #   6 total cpu time :  1390.1 secs   av.it.:   5.8
      thresh= 9.357E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.088E-12

      iter #   7 total cpu time :  1391.3 secs   av.it.:   5.6
      thresh= 2.256E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.638E-14

      iter #   8 total cpu time :  1392.4 secs   av.it.:   6.1
      thresh= 1.280E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.196E-15

      iter #   9 total cpu time :  1393.2 secs   av.it.:   6.2
      thresh= 6.478E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.828E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1394.8 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.706E-06

      iter #   2 total cpu time :  1396.1 secs   av.it.:   5.3
      thresh= 2.169E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.849E-07

      iter #   3 total cpu time :  1397.4 secs   av.it.:   5.6
      thresh= 8.276E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.277E-08

      iter #   4 total cpu time :  1398.5 secs   av.it.:   4.9
      thresh= 1.810E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.320E-10

      iter #   5 total cpu time :  1399.7 secs   av.it.:   5.8
      thresh= 1.822E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.373E-11

      iter #   6 total cpu time :  1401.0 secs   av.it.:   5.2
      thresh= 7.330E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.534E-13

      iter #   7 total cpu time :  1402.1 secs   av.it.:   5.9
      thresh= 3.917E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.528E-14

      iter #   8 total cpu time :  1402.9 secs   av.it.:   5.8
      thresh= 2.128E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.137E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1404.5 secs   av.it.:   2.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.587E-07

      iter #   2 total cpu time :  1405.7 secs   av.it.:   5.8
      thresh= 3.984E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.488E-08

      iter #   3 total cpu time :  1407.1 secs   av.it.:   5.7
      thresh= 2.118E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.190E-09

      iter #   4 total cpu time :  1408.2 secs   av.it.:   5.4
      thresh= 8.479E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.394E-11

      iter #   5 total cpu time :  1409.4 secs   av.it.:   6.2
      thresh= 7.996E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.069E-11

      iter #   6 total cpu time :  1410.5 secs   av.it.:   5.9
      thresh= 3.270E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.663E-13

      iter #   7 total cpu time :  1411.7 secs   av.it.:   6.0
      thresh= 8.162E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.245E-15

      iter #   8 total cpu time :  1413.0 secs   av.it.:   5.9
      thresh= 7.242E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.225E-15

      iter #   9 total cpu time :  1413.9 secs   av.it.:   6.2
      thresh= 3.500E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.545E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1416.8 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.619E-06

      iter #   2 total cpu time :  1418.1 secs   av.it.:   5.0
      thresh= 2.573E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.163E-07

      iter #   3 total cpu time :  1419.3 secs   av.it.:   4.9
      thresh= 3.410E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.400E-08

      iter #   4 total cpu time :  1420.6 secs   av.it.:   5.4
      thresh= 2.324E-05 alpha_mix =  0.300 |ddv_scf|^2 =  7.515E-10

      iter #   5 total cpu time :  1421.8 secs   av.it.:   6.0
      thresh= 2.741E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.486E-11

      iter #   6 total cpu time :  1422.9 secs   av.it.:   4.5
      thresh= 3.855E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.739E-12

      iter #   7 total cpu time :  1424.0 secs   av.it.:   5.7
      thresh= 2.177E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.581E-15

      iter #   8 total cpu time :  1425.3 secs   av.it.:   6.3
      thresh= 5.984E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.629E-15

      iter #   9 total cpu time :  1425.9 secs   av.it.:   6.0
      thresh= 4.036E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.197E-18

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1427.7 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.558E-06

      iter #   2 total cpu time :  1428.9 secs   av.it.:   5.5
      thresh= 2.561E-04 alpha_mix =  0.300 |ddv_scf|^2 =  8.108E-07

      iter #   3 total cpu time :  1430.1 secs   av.it.:   5.6
      thresh= 9.004E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.172E-08

      iter #   4 total cpu time :  1431.3 secs   av.it.:   5.6
      thresh= 2.043E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.331E-08

      iter #   5 total cpu time :  1432.6 secs   av.it.:   5.5
      thresh= 1.154E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.693E-10

      iter #   6 total cpu time :  1433.7 secs   av.it.:   6.1
      thresh= 1.641E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.534E-11

      iter #   7 total cpu time :  1434.9 secs   av.it.:   5.8
      thresh= 3.917E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.236E-12

      iter #   8 total cpu time :  1436.1 secs   av.it.:   5.6
      thresh= 1.799E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.614E-13

      iter #   9 total cpu time :  1437.3 secs   av.it.:   6.4
      thresh= 4.017E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.070E-15

      iter #  10 total cpu time :  1438.0 secs   av.it.:   6.4
      thresh= 5.541E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.028E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1439.6 secs   av.it.:   2.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.879E-07

      iter #   2 total cpu time :  1440.7 secs   av.it.:   5.6
      thresh= 6.228E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.601E-08

      iter #   3 total cpu time :  1441.8 secs   av.it.:   5.7
      thresh= 2.569E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.353E-09

      iter #   4 total cpu time :  1443.1 secs   av.it.:   5.4
      thresh= 9.671E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.595E-11

      iter #   5 total cpu time :  1444.2 secs   av.it.:   6.1
      thresh= 8.715E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.114E-12

      iter #   6 total cpu time :  1445.6 secs   av.it.:   6.0
      thresh= 2.849E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.221E-14

      iter #   7 total cpu time :  1447.0 secs   av.it.:   5.8
      thresh= 2.285E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.421E-14

      iter #   8 total cpu time :  1447.8 secs   av.it.:   5.9
      thresh= 1.192E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.354E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    6
     List of q in the star:
          1   0.375000000   0.649519053  -0.436358562
          2  -0.375000000   0.649519053  -0.436358562
          3   0.750000000   0.000000000  -0.436358562
          4  -0.750000000   0.000000000  -0.436358562
          5   0.375000000  -0.649519053  -0.436358562
          6  -0.375000000  -0.649519053  -0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.375000000   0.649519053  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       8.155777 [THz] =     272.047437 [cm-1]
     freq (    2) =       8.684970 [THz] =     289.699419 [cm-1]
     freq (    3) =       9.220442 [THz] =     307.560823 [cm-1]
     freq (    4) =      14.838152 [THz] =     494.947490 [cm-1]
     freq (    5) =      15.511087 [THz] =     517.394177 [cm-1]
     freq (    6) =      18.054465 [THz] =     602.232139 [cm-1]
     freq (    7) =      21.599536 [THz] =     720.482970 [cm-1]
     freq (    8) =      21.603981 [THz] =     720.631243 [cm-1]
     freq (    9) =      22.136989 [THz] =     738.410457 [cm-1]
 **************************************************************************

     Calculation of q =    0.3750000  -0.2165064   0.1454529
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1179

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   432 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.23 MB

     Estimated total dynamical RAM >     173.47 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_11/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 20.1

     total cpu time spent up to now is       37.9 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_11/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.3750000  -0.2165064   0.1454529 )

      2 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   432

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  12m37.58s CPU  24m16.37s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :  1457.0 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.101E-06

      iter #   2 total cpu time :  1458.3 secs   av.it.:   5.9
      thresh= 1.049E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.073E-07

      iter #   3 total cpu time :  1459.5 secs   av.it.:   6.1
      thresh= 5.543E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.711E-08

      iter #   4 total cpu time :  1460.8 secs   av.it.:   5.9
      thresh= 1.308E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.129E-10

      iter #   5 total cpu time :  1462.2 secs   av.it.:   6.0
      thresh= 1.459E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.168E-11

      iter #   6 total cpu time :  1463.6 secs   av.it.:   5.5
      thresh= 8.466E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.051E-13

      iter #   7 total cpu time :  1464.9 secs   av.it.:   7.1
      thresh= 3.241E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.117E-14

      iter #   8 total cpu time :  1465.8 secs   av.it.:   6.7
      thresh= 1.057E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.638E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :  1467.5 secs   av.it.:   2.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  4.950E-07

      iter #   2 total cpu time :  1468.7 secs   av.it.:   6.4
      thresh= 7.036E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.667E-07

      iter #   3 total cpu time :  1470.0 secs   av.it.:   5.5
      thresh= 4.083E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.271E-08

      iter #   4 total cpu time :  1471.3 secs   av.it.:   6.0
      thresh= 1.507E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.447E-09

      iter #   5 total cpu time :  1472.6 secs   av.it.:   6.1
      thresh= 7.380E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.135E-10

      iter #   6 total cpu time :  1474.2 secs   av.it.:   6.3
      thresh= 2.033E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.017E-11

      iter #   7 total cpu time :  1475.6 secs   av.it.:   6.3
      thresh= 3.188E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.482E-12

      iter #   8 total cpu time :  1477.0 secs   av.it.:   6.6
      thresh= 1.575E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.071E-13

      iter #   9 total cpu time :  1478.4 secs   av.it.:   6.4
      thresh= 4.551E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.614E-14

      iter #  10 total cpu time :  1479.8 secs   av.it.:   6.5
      thresh= 2.369E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.539E-15

      iter #  11 total cpu time :  1480.6 secs   av.it.:   6.6
      thresh= 5.039E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.448E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :  1482.5 secs   av.it.:   3.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.327E-05

      iter #   2 total cpu time :  1483.7 secs   av.it.:   5.5
      thresh= 7.954E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.236E-05

      iter #   3 total cpu time :  1485.5 secs   av.it.:   5.2
      thresh= 4.729E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.604E-07

      iter #   4 total cpu time :  1486.8 secs   av.it.:   6.4
      thresh= 4.004E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.395E-08

      iter #   5 total cpu time :  1488.1 secs   av.it.:   6.6
      thresh= 1.843E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.615E-09

      iter #   6 total cpu time :  1490.8 secs   av.it.:   6.7
      thresh= 6.013E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.210E-10

      iter #   7 total cpu time :  1492.1 secs   av.it.:   6.2
      thresh= 1.100E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.936E-11

      iter #   8 total cpu time :  1493.5 secs   av.it.:   6.6
      thresh= 6.273E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.156E-12

      iter #   9 total cpu time :  1494.9 secs   av.it.:   5.6
      thresh= 2.271E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.474E-12

      iter #  10 total cpu time :  1496.4 secs   av.it.:   6.4
      thresh= 1.214E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.408E-13

      iter #  11 total cpu time :  1497.8 secs   av.it.:   6.2
      thresh= 3.753E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.160E-14

      iter #  12 total cpu time :  1499.4 secs   av.it.:   6.1
      thresh= 2.040E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.065E-14

      iter #  13 total cpu time :  1500.2 secs   av.it.:   6.9
      thresh= 1.032E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.335E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1501.9 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  3.496E-05

      iter #   2 total cpu time :  1503.2 secs   av.it.:   5.7
      thresh= 5.912E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.145E-05

      iter #   3 total cpu time :  1504.5 secs   av.it.:   5.4
      thresh= 3.383E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.876E-07

      iter #   4 total cpu time :  1505.8 secs   av.it.:   6.5
      thresh= 4.331E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.185E-08

      iter #   5 total cpu time :  1507.1 secs   av.it.:   6.6
      thresh= 1.785E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.791E-09

      iter #   6 total cpu time :  1508.4 secs   av.it.:   6.7
      thresh= 6.921E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.493E-10

      iter #   7 total cpu time :  1509.8 secs   av.it.:   6.6
      thresh= 1.222E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.713E-11

      iter #   8 total cpu time :  1511.1 secs   av.it.:   7.0
      thresh= 6.865E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.411E-12

      iter #   9 total cpu time :  1512.4 secs   av.it.:   6.3
      thresh= 1.847E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.279E-12

      iter #  10 total cpu time :  1513.8 secs   av.it.:   6.4
      thresh= 1.131E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.213E-13

      iter #  11 total cpu time :  1515.0 secs   av.it.:   6.4
      thresh= 3.483E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.189E-14

      iter #  12 total cpu time :  1516.4 secs   av.it.:   6.6
      thresh= 1.480E-08 alpha_mix =  0.300 |ddv_scf|^2 =  5.312E-15

      iter #  13 total cpu time :  1517.4 secs   av.it.:   6.9
      thresh= 7.288E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.146E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1519.1 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.439E-05

      iter #   2 total cpu time :  1520.3 secs   av.it.:   5.8
      thresh= 4.938E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.683E-06

      iter #   3 total cpu time :  1522.1 secs   av.it.:   5.5
      thresh= 2.772E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.960E-07

      iter #   4 total cpu time :  1523.4 secs   av.it.:   6.5
      thresh= 4.427E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.942E-08

      iter #   5 total cpu time :  1525.0 secs   av.it.:   6.6
      thresh= 1.715E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.895E-09

      iter #   6 total cpu time :  1526.6 secs   av.it.:   6.8
      thresh= 6.996E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.571E-10

      iter #   7 total cpu time :  1527.9 secs   av.it.:   6.7
      thresh= 1.253E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.697E-11

      iter #   8 total cpu time :  1529.2 secs   av.it.:   7.0
      thresh= 6.854E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.187E-12

      iter #   9 total cpu time :  1530.4 secs   av.it.:   6.2
      thresh= 1.785E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.269E-12

      iter #  10 total cpu time :  1531.8 secs   av.it.:   6.4
      thresh= 1.126E-07 alpha_mix =  0.300 |ddv_scf|^2 =  8.530E-14

      iter #  11 total cpu time :  1533.2 secs   av.it.:   6.3
      thresh= 2.921E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.746E-14

      iter #  12 total cpu time :  1534.5 secs   av.it.:   6.9
      thresh= 1.321E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.065E-15

      iter #  13 total cpu time :  1535.3 secs   av.it.:   6.3
      thresh= 5.537E-09 alpha_mix =  0.300 |ddv_scf|^2 =  3.532E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1536.8 secs   av.it.:   3.1
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  5.269E-05

      iter #   2 total cpu time :  1538.3 secs   av.it.:   5.6
      thresh= 7.259E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.859E-05

      iter #   3 total cpu time :  1539.5 secs   av.it.:   5.2
      thresh= 4.312E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.664E-07

      iter #   4 total cpu time :  1541.0 secs   av.it.:   6.4
      thresh= 4.079E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.318E-08

      iter #   5 total cpu time :  1542.5 secs   av.it.:   6.7
      thresh= 1.821E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.039E-09

      iter #   6 total cpu time :  1544.0 secs   av.it.:   6.6
      thresh= 6.355E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.471E-10

      iter #   7 total cpu time :  1545.5 secs   av.it.:   6.4
      thresh= 1.213E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.496E-11

      iter #   8 total cpu time :  1546.9 secs   av.it.:   6.8
      thresh= 6.705E-07 alpha_mix =  0.300 |ddv_scf|^2 =  5.324E-12

      iter #   9 total cpu time :  1548.2 secs   av.it.:   5.4
      thresh= 2.307E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.714E-12

      iter #  10 total cpu time :  1549.4 secs   av.it.:   6.5
      thresh= 1.309E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.173E-13

      iter #  11 total cpu time :  1550.7 secs   av.it.:   6.1
      thresh= 3.425E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.319E-14

      iter #  12 total cpu time :  1552.0 secs   av.it.:   6.3
      thresh= 1.822E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.185E-15

      iter #  13 total cpu time :  1552.9 secs   av.it.:   6.8
      thresh= 9.584E-09 alpha_mix =  0.300 |ddv_scf|^2 =  2.247E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1554.6 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  7.409E-08

      iter #   2 total cpu time :  1556.2 secs   av.it.:   5.9
      thresh= 2.722E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.472E-08

      iter #   3 total cpu time :  1557.5 secs   av.it.:   5.8
      thresh= 1.863E-05 alpha_mix =  0.300 |ddv_scf|^2 =  9.284E-10

      iter #   4 total cpu time :  1558.8 secs   av.it.:   6.4
      thresh= 3.047E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.551E-11

      iter #   5 total cpu time :  1560.1 secs   av.it.:   5.9
      thresh= 3.938E-07 alpha_mix =  0.300 |ddv_scf|^2 =  4.158E-12

      iter #   6 total cpu time :  1561.5 secs   av.it.:   6.4
      thresh= 2.039E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.901E-14

      iter #   7 total cpu time :  1563.0 secs   av.it.:   6.7
      thresh= 1.379E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.201E-15

      iter #   8 total cpu time :  1563.9 secs   av.it.:   6.7
      thresh= 4.692E-09 alpha_mix =  0.300 |ddv_scf|^2 =  5.374E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1565.6 secs   av.it.:   2.6
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.069E-05

      iter #   2 total cpu time :  1566.9 secs   av.it.:   5.6
      thresh= 4.548E-04 alpha_mix =  0.300 |ddv_scf|^2 =  7.985E-06

      iter #   3 total cpu time :  1568.2 secs   av.it.:   5.4
      thresh= 2.826E-04 alpha_mix =  0.300 |ddv_scf|^2 =  2.302E-08

      iter #   4 total cpu time :  1569.7 secs   av.it.:   6.2
      thresh= 1.517E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.725E-09

      iter #   5 total cpu time :  1571.1 secs   av.it.:   6.1
      thresh= 8.201E-06 alpha_mix =  0.300 |ddv_scf|^2 =  5.171E-10

      iter #   6 total cpu time :  1572.4 secs   av.it.:   6.2
      thresh= 2.274E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.133E-12

      iter #   7 total cpu time :  1573.8 secs   av.it.:   6.5
      thresh= 2.852E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.420E-12

      iter #   8 total cpu time :  1575.2 secs   av.it.:   6.7
      thresh= 1.556E-07 alpha_mix =  0.300 |ddv_scf|^2 =  3.182E-13

      iter #   9 total cpu time :  1576.5 secs   av.it.:   5.9
      thresh= 5.641E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.274E-14

      iter #  10 total cpu time :  1577.7 secs   av.it.:   6.6
      thresh= 2.876E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.249E-15

      iter #  11 total cpu time :  1578.5 secs   av.it.:   6.4
      thresh= 4.743E-09 alpha_mix =  0.300 |ddv_scf|^2 =  7.012E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1579.9 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.101E-06

      iter #   2 total cpu time :  1581.1 secs   av.it.:   5.9
      thresh= 1.049E-04 alpha_mix =  0.300 |ddv_scf|^2 =  3.073E-07

      iter #   3 total cpu time :  1582.4 secs   av.it.:   6.1
      thresh= 5.543E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.711E-08

      iter #   4 total cpu time :  1583.7 secs   av.it.:   5.9
      thresh= 1.308E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.129E-10

      iter #   5 total cpu time :  1585.0 secs   av.it.:   6.0
      thresh= 1.459E-06 alpha_mix =  0.300 |ddv_scf|^2 =  7.168E-11

      iter #   6 total cpu time :  1586.6 secs   av.it.:   5.5
      thresh= 8.466E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.051E-13

      iter #   7 total cpu time :  1587.9 secs   av.it.:   7.1
      thresh= 3.241E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.117E-14

      iter #   8 total cpu time :  1588.8 secs   av.it.:   6.7
      thresh= 1.057E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.638E-16

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =   12
     List of q in the star:
          1   0.375000000  -0.216506351   0.145452854
          2   0.375000000  -0.216506351  -0.145452854
          3  -0.375000000   0.216506351  -0.145452854
          4   0.375000000   0.216506351   0.145452854
          5   0.000000000  -0.433012702   0.145452854
          6  -0.000000000   0.433012702   0.145452854
          7  -0.375000000  -0.216506351   0.145452854
          8  -0.375000000   0.216506351   0.145452854
          9   0.000000000   0.433012702  -0.145452854
         10  -0.000000000  -0.433012702  -0.145452854
         11  -0.375000000  -0.216506351  -0.145452854
         12   0.375000000   0.216506351  -0.145452854

     Diagonalizing the dynamical matrix

     q = (    0.375000000  -0.216506351   0.145452854 ) 

 **************************************************************************
     freq (    1) =       7.374252 [THz] =     245.978568 [cm-1]
     freq (    2) =       7.591223 [THz] =     253.215958 [cm-1]
     freq (    3) =       9.471415 [THz] =     315.932394 [cm-1]
     freq (    4) =      12.737711 [THz] =     424.884301 [cm-1]
     freq (    5) =      13.381072 [THz] =     446.344531 [cm-1]
     freq (    6) =      18.142251 [THz] =     605.160360 [cm-1]
     freq (    7) =      19.417271 [THz] =     647.690434 [cm-1]
     freq (    8) =      22.037769 [THz] =     735.100860 [cm-1]
     freq (    9) =      23.736684 [THz] =     791.770541 [cm-1]
 **************************************************************************

     Calculation of q =    0.3750000  -0.2165064  -0.4363586
     [opt_tetra]  Optimized tetrahedron method is used.

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         649     313    121                15395     5449    1299

     Using Slab Decomposition


     Title: 
     Phonon                                                                     


     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (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     =      35.0000  Ry
     charge density cutoff     =     280.0000  Ry
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)

     celldm(1)=   5.804205  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.145847 )  

     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  0.872717 )  


     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 


     atomic species   valence    mass     pseudopotential
        B              3.00    10.81100     B ( 1.00)
        Mg             2.00    24.30500     Mg( 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   0.5729233  )
         3           B   tau(   3) = (   0.5000000   0.2886751   0.5729233  )

     number of k points=   288 (tetrahedron method)

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

     Dense  grid:    15395 G-vectors     FFT dimensions: (  32,  32,  36)

     Smooth grid:     5449 G-vectors     FFT dimensions: (  24,  24,  25)

     Estimated max dynamical RAM per process >       7.24 MB

     Estimated total dynamical RAM >     173.65 MB

     Check: negative core charge=   -0.000006

     The potential is recalculated from file :
     ./_ph0/pwscf.q_12/pwscf.save/charge-density

     Starting wfcs are   12 atomic wfcs
     Checking if some PAW data can be deallocated... 

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.25E-10,  avg # of iterations = 19.8

     total cpu time spent up to now is       40.5 secs

     End of band structure calculation

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

     the Fermi energy is     7.6604 ev

     Writing output data file ./_ph0/pwscf.q_12/pwscf.save/
 
     [dfpt_tetra]  Dos(E_F)[/Ry] :   0.8845641E+01

     Phonon                                                                     

     bravais-lattice index     =            0
     lattice parameter (alat)  =       5.8042  a.u.
     unit-cell volume          =     194.0373 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     kinetic-energy cut-off    =      35.0000  Ry
     charge density cut-off    =     280.0000  Ry
     convergence threshold     =      1.0E-15
     beta                      =       0.3000
     number of iterations used =            4
     Exchange-correlation= PBE
                           (   1   4   3   4   0   0   0)


     celldm(1)=    5.80420  celldm(2)=    0.00000  celldm(3)=    0.00000
     celldm(4)=    0.00000  celldm(5)=    0.00000  celldm(6)=    0.00000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (  1.0000  0.0000  0.0000 )  
               a(2) = ( -0.5000  0.8660  0.0000 )  
               a(3) = (  0.0000  0.0000  1.1458 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.0000  0.5774 -0.0000 )  
               b(2) = (  0.0000  1.1547  0.0000 )  
               b(3) = (  0.0000 -0.0000  0.8727 )  


     Atoms inside the unit cell: 

     Cartesian axes

     site n.  atom      mass           positions (alat units)
        1     Mg  24.3050   tau(    1) = (    0.00000    0.00000    0.00000  )
        2     B   10.8110   tau(    2) = (   -0.00000    0.57735    0.57292  )
        3     B   10.8110   tau(    3) = (    0.50000    0.28868    0.57292  )

     Computing dynamical matrix for 
                    q = (   0.3750000  -0.2165064  -0.4363586 )

      4 Sym.Ops. (no q -> -q+G )


     G cutoff =  238.9372  (  15395 G-vectors)     FFT grid: ( 32, 32, 36)
     G cutoff =  119.4686  (   5449 G-vectors)  smooth grid: ( 24, 24, 25)
     number of k points=   288

     PseudoPot. # 1 for B  read from file:
     ../../../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 


     PseudoPot. # 2 for Mg read from file:
     ../../../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 



     Atomic displacements:
     There are    9 irreducible representations

     Representation     1      1 modes -  To be done

     Representation     2      1 modes -  To be done

     Representation     3      1 modes -  To be done

     Representation     4      1 modes -  To be done

     Representation     5      1 modes -  To be done

     Representation     6      1 modes -  To be done

     Representation     7      1 modes -  To be done

     Representation     8      1 modes -  To be done

     Representation     9      1 modes -  To be done



     Alpha used in Ewald sum =   2.8000
     PHONON       :  13m49.56s CPU  26m36.57s WALL



     Representation #   1 mode #   1

     Self-consistent Calculation

      iter #   1 total cpu time :  1597.2 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.554E-07

      iter #   2 total cpu time :  1598.3 secs   av.it.:   5.5
      thresh= 9.774E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.833E-07

      iter #   3 total cpu time :  1599.4 secs   av.it.:   5.7
      thresh= 5.322E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.572E-08

      iter #   4 total cpu time :  1600.6 secs   av.it.:   5.5
      thresh= 1.254E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.954E-10

      iter #   5 total cpu time :  1602.0 secs   av.it.:   5.5
      thresh= 1.398E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.734E-11

      iter #   6 total cpu time :  1603.1 secs   av.it.:   5.1
      thresh= 8.206E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.406E-14

      iter #   7 total cpu time :  1604.3 secs   av.it.:   6.6
      thresh= 2.531E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.238E-15

      iter #   8 total cpu time :  1605.1 secs   av.it.:   6.3
      thresh= 9.611E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.774E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   2 mode #   2

     Self-consistent Calculation

      iter #   1 total cpu time :  1606.8 secs   av.it.:   2.3
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.860E-06

      iter #   2 total cpu time :  1608.1 secs   av.it.:   5.5
      thresh= 1.691E-04 alpha_mix =  0.300 |ddv_scf|^2 =  1.580E-07

      iter #   3 total cpu time :  1609.2 secs   av.it.:   5.5
      thresh= 3.975E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.864E-08

      iter #   4 total cpu time :  1610.4 secs   av.it.:   5.4
      thresh= 1.365E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.337E-09

      iter #   5 total cpu time :  1611.6 secs   av.it.:   5.8
      thresh= 6.585E-06 alpha_mix =  0.300 |ddv_scf|^2 =  1.146E-10

      iter #   6 total cpu time :  1612.8 secs   av.it.:   6.3
      thresh= 1.070E-06 alpha_mix =  0.300 |ddv_scf|^2 =  2.238E-12

      iter #   7 total cpu time :  1614.0 secs   av.it.:   5.6
      thresh= 1.496E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.903E-13

      iter #   8 total cpu time :  1615.1 secs   av.it.:   5.8
      thresh= 9.951E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.499E-14

      iter #   9 total cpu time :  1616.4 secs   av.it.:   6.0
      thresh= 1.581E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.815E-15

      iter #  10 total cpu time :  1617.0 secs   av.it.:   6.2
      thresh= 4.261E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.618E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   3 mode #   3

     Self-consistent Calculation

      iter #   1 total cpu time :  1618.7 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.081E-05

      iter #   2 total cpu time :  1619.9 secs   av.it.:   5.4
      thresh= 4.562E-04 alpha_mix =  0.300 |ddv_scf|^2 =  9.892E-07

      iter #   3 total cpu time :  1620.9 secs   av.it.:   5.7
      thresh= 9.946E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.025E-07

      iter #   4 total cpu time :  1622.1 secs   av.it.:   5.5
      thresh= 3.201E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.215E-08

      iter #   5 total cpu time :  1623.3 secs   av.it.:   6.0
      thresh= 1.488E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.650E-09

      iter #   6 total cpu time :  1624.5 secs   av.it.:   6.1
      thresh= 4.062E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.612E-11

      iter #   7 total cpu time :  1625.8 secs   av.it.:   4.9
      thresh= 6.791E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.040E-11

      iter #   8 total cpu time :  1628.1 secs   av.it.:   5.4
      thresh= 4.516E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.040E-13

      iter #   9 total cpu time :  1629.5 secs   av.it.:   6.4
      thresh= 3.224E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.454E-14

      iter #  10 total cpu time :  1630.8 secs   av.it.:   6.0
      thresh= 1.858E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.483E-15

      iter #  11 total cpu time :  1631.5 secs   av.it.:   5.9
      thresh= 4.983E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.909E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   4 mode #   4

     Self-consistent Calculation

      iter #   1 total cpu time :  1633.4 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.024E-05

      iter #   2 total cpu time :  1634.5 secs   av.it.:   5.4
      thresh= 3.200E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.964E-07

      iter #   3 total cpu time :  1635.7 secs   av.it.:   5.8
      thresh= 7.045E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.030E-08

      iter #   4 total cpu time :  1637.0 secs   av.it.:   6.0
      thresh= 2.456E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.790E-09

      iter #   5 total cpu time :  1638.3 secs   av.it.:   6.2
      thresh= 6.921E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.111E-11

      iter #   6 total cpu time :  1639.4 secs   av.it.:   6.1
      thresh= 9.006E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.753E-11

      iter #   7 total cpu time :  1640.7 secs   av.it.:   5.9
      thresh= 4.187E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.173E-13

      iter #   8 total cpu time :  1642.0 secs   av.it.:   6.0
      thresh= 4.661E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.372E-14

      iter #   9 total cpu time :  1642.7 secs   av.it.:   6.1
      thresh= 2.893E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.949E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   5 mode #   5

     Self-consistent Calculation

      iter #   1 total cpu time :  1644.3 secs   av.it.:   2.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.024E-05

      iter #   2 total cpu time :  1645.4 secs   av.it.:   5.4
      thresh= 3.200E-04 alpha_mix =  0.300 |ddv_scf|^2 =  4.964E-07

      iter #   3 total cpu time :  1646.6 secs   av.it.:   5.8
      thresh= 7.045E-05 alpha_mix =  0.300 |ddv_scf|^2 =  6.030E-08

      iter #   4 total cpu time :  1647.7 secs   av.it.:   6.0
      thresh= 2.456E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.790E-09

      iter #   5 total cpu time :  1649.0 secs   av.it.:   6.2
      thresh= 6.921E-06 alpha_mix =  0.300 |ddv_scf|^2 =  8.111E-11

      iter #   6 total cpu time :  1650.2 secs   av.it.:   6.1
      thresh= 9.006E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.753E-11

      iter #   7 total cpu time :  1651.4 secs   av.it.:   5.9
      thresh= 4.187E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.173E-13

      iter #   8 total cpu time :  1652.5 secs   av.it.:   6.0
      thresh= 4.661E-08 alpha_mix =  0.300 |ddv_scf|^2 =  8.372E-14

      iter #   9 total cpu time :  1653.3 secs   av.it.:   6.1
      thresh= 2.893E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.949E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   6 mode #   6

     Self-consistent Calculation

      iter #   1 total cpu time :  1654.9 secs   av.it.:   3.0
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  2.081E-05

      iter #   2 total cpu time :  1656.0 secs   av.it.:   5.4
      thresh= 4.562E-04 alpha_mix =  0.300 |ddv_scf|^2 =  9.892E-07

      iter #   3 total cpu time :  1657.2 secs   av.it.:   5.7
      thresh= 9.946E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.025E-07

      iter #   4 total cpu time :  1658.7 secs   av.it.:   5.5
      thresh= 3.201E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.215E-08

      iter #   5 total cpu time :  1659.9 secs   av.it.:   6.0
      thresh= 1.488E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.650E-09

      iter #   6 total cpu time :  1661.1 secs   av.it.:   6.1
      thresh= 4.062E-06 alpha_mix =  0.300 |ddv_scf|^2 =  4.612E-11

      iter #   7 total cpu time :  1662.3 secs   av.it.:   4.9
      thresh= 6.791E-07 alpha_mix =  0.300 |ddv_scf|^2 =  2.040E-11

      iter #   8 total cpu time :  1663.7 secs   av.it.:   5.4
      thresh= 4.516E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.040E-13

      iter #   9 total cpu time :  1665.1 secs   av.it.:   6.4
      thresh= 3.224E-08 alpha_mix =  0.300 |ddv_scf|^2 =  3.454E-14

      iter #  10 total cpu time :  1666.3 secs   av.it.:   6.0
      thresh= 1.858E-08 alpha_mix =  0.300 |ddv_scf|^2 =  2.483E-15

      iter #  11 total cpu time :  1667.0 secs   av.it.:   5.9
      thresh= 4.983E-09 alpha_mix =  0.300 |ddv_scf|^2 =  6.909E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   7 mode #   7

     Self-consistent Calculation

      iter #   1 total cpu time :  1668.6 secs   av.it.:   1.9
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  6.909E-08

      iter #   2 total cpu time :  1669.7 secs   av.it.:   5.3
      thresh= 2.628E-05 alpha_mix =  0.300 |ddv_scf|^2 =  3.381E-08

      iter #   3 total cpu time :  1670.9 secs   av.it.:   5.3
      thresh= 1.839E-05 alpha_mix =  0.300 |ddv_scf|^2 =  4.935E-11

      iter #   4 total cpu time :  1672.1 secs   av.it.:   5.8
      thresh= 7.025E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.697E-11

      iter #   5 total cpu time :  1673.3 secs   av.it.:   5.5
      thresh= 4.119E-07 alpha_mix =  0.300 |ddv_scf|^2 =  9.756E-14

      iter #   6 total cpu time :  1674.6 secs   av.it.:   6.0
      thresh= 3.123E-08 alpha_mix =  0.300 |ddv_scf|^2 =  1.873E-15

      iter #   7 total cpu time :  1675.2 secs   av.it.:   5.8
      thresh= 4.328E-09 alpha_mix =  0.300 |ddv_scf|^2 =  4.422E-16

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   8 mode #   8

     Self-consistent Calculation

      iter #   1 total cpu time :  1676.9 secs   av.it.:   2.2
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  1.410E-06

      iter #   2 total cpu time :  1678.1 secs   av.it.:   5.4
      thresh= 1.187E-04 alpha_mix =  0.300 |ddv_scf|^2 =  6.577E-08

      iter #   3 total cpu time :  1679.4 secs   av.it.:   5.6
      thresh= 2.565E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.348E-08

      iter #   4 total cpu time :  1680.9 secs   av.it.:   5.7
      thresh= 1.161E-05 alpha_mix =  0.300 |ddv_scf|^2 =  5.240E-10

      iter #   5 total cpu time :  1682.3 secs   av.it.:   6.1
      thresh= 2.289E-06 alpha_mix =  0.300 |ddv_scf|^2 =  3.182E-11

      iter #   6 total cpu time :  1683.6 secs   av.it.:   5.7
      thresh= 5.641E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.662E-12

      iter #   7 total cpu time :  1684.8 secs   av.it.:   6.2
      thresh= 1.289E-07 alpha_mix =  0.300 |ddv_scf|^2 =  1.071E-14

      iter #   8 total cpu time :  1686.0 secs   av.it.:   5.6
      thresh= 1.035E-08 alpha_mix =  0.300 |ddv_scf|^2 =  4.392E-15

      iter #   9 total cpu time :  1686.6 secs   av.it.:   6.0
      thresh= 6.627E-09 alpha_mix =  0.300 |ddv_scf|^2 =  1.483E-17

     End of self-consistent calculation

     Convergence has been achieved 


     Representation #   9 mode #   9

     Self-consistent Calculation

      iter #   1 total cpu time :  1688.3 secs   av.it.:   2.8
      thresh= 1.000E-02 alpha_mix =  0.300 |ddv_scf|^2 =  9.554E-07

      iter #   2 total cpu time :  1689.4 secs   av.it.:   5.5
      thresh= 9.774E-05 alpha_mix =  0.300 |ddv_scf|^2 =  2.833E-07

      iter #   3 total cpu time :  1690.5 secs   av.it.:   5.7
      thresh= 5.322E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.572E-08

      iter #   4 total cpu time :  1691.7 secs   av.it.:   5.5
      thresh= 1.254E-05 alpha_mix =  0.300 |ddv_scf|^2 =  1.954E-10

      iter #   5 total cpu time :  1692.9 secs   av.it.:   5.5
      thresh= 1.398E-06 alpha_mix =  0.300 |ddv_scf|^2 =  6.734E-11

      iter #   6 total cpu time :  1694.3 secs   av.it.:   5.1
      thresh= 8.206E-07 alpha_mix =  0.300 |ddv_scf|^2 =  6.406E-14

      iter #   7 total cpu time :  1695.5 secs   av.it.:   6.6
      thresh= 2.531E-08 alpha_mix =  0.300 |ddv_scf|^2 =  9.238E-15

      iter #   8 total cpu time :  1696.2 secs   av.it.:   6.3
      thresh= 9.611E-09 alpha_mix =  0.300 |ddv_scf|^2 =  9.774E-17

     End of self-consistent calculation

     Convergence has been achieved 

     Number of q in the star =    6
     List of q in the star:
          1   0.375000000  -0.216506351  -0.436358562
          2   0.375000000   0.216506351  -0.436358562
          3   0.000000000  -0.433012702  -0.436358562
          4  -0.000000000   0.433012702  -0.436358562
          5  -0.375000000  -0.216506351  -0.436358562
          6  -0.375000000   0.216506351  -0.436358562

     Diagonalizing the dynamical matrix

     q = (    0.375000000  -0.216506351  -0.436358562 ) 

 **************************************************************************
     freq (    1) =       7.633686 [THz] =     254.632349 [cm-1]
     freq (    2) =       8.266906 [THz] =     275.754296 [cm-1]
     freq (    3) =       8.778700 [THz] =     292.825919 [cm-1]
     freq (    4) =      13.271612 [THz] =     442.693328 [cm-1]
     freq (    5) =      13.886182 [THz] =     463.193159 [cm-1]
     freq (    6) =      17.940560 [THz] =     598.432661 [cm-1]
     freq (    7) =      19.626900 [THz] =     654.682908 [cm-1]
     freq (    8) =      22.268301 [THz] =     742.790577 [cm-1]
     freq (    9) =      24.057933 [THz] =     802.486252 [cm-1]
 **************************************************************************

     init_run     :      8.49s CPU      8.61s WALL (      12 calls)
     electrons    :     27.16s CPU     27.55s WALL (      12 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.05s WALL (      12 calls)
     potinit      :      0.94s CPU      0.98s WALL (      12 calls)
     hinit0       :      7.34s CPU      7.36s WALL (      12 calls)

     Called by electrons:
     c_bands      :     24.85s CPU     25.24s WALL (      12 calls)
     v_of_rho     :      0.39s CPU      0.40s WALL (      13 calls)
     newd         :      0.04s CPU      0.04s WALL (      13 calls)
     PAW_pot      :      0.56s CPU      0.58s WALL (      13 calls)

     Called by c_bands:
     init_us_2    :      3.79s CPU      3.93s WALL (   13045 calls)
     cegterg      :     16.23s CPU     16.52s WALL (     298 calls)

     Called by *egterg:
     cdiaghg      :      0.82s CPU      0.84s WALL (    4547 calls)
     h_psi        :    255.90s CPU    261.19s WALL (  134300 calls)
     s_psi        :     16.81s CPU     17.27s WALL (  275090 calls)
     g_psi        :      0.41s CPU      0.42s WALL (    4319 calls)

     Called by h_psi:
     h_psi:calbec :     10.40s CPU     10.57s WALL (  134300 calls)
     vloc_psi     :    235.28s CPU    240.20s WALL (  134300 calls)
     add_vuspsi   :      8.55s CPU      8.77s WALL (  134300 calls)

     General routines
     calbec       :     20.63s CPU     21.08s WALL (  293151 calls)
     fft          :     17.44s CPU     17.65s WALL (   20960 calls)
     ffts         :      1.55s CPU      1.61s WALL (    4546 calls)
     fftw         :    267.36s CPU    273.61s WALL ( 1422656 calls)
     interpolate  :      3.49s CPU      3.63s WALL (    2440 calls)
     davcio       :      2.32s CPU     13.00s WALL (   70215 calls)

     Parallel routines

     PHONON       :  14m33.08s CPU  28m17.57s WALL

     INITIALIZATION: 
     phq_setup    :      1.43s CPU      1.75s WALL (      12 calls)
     phq_init     :     46.76s CPU     47.03s WALL (      12 calls)

     phq_init     :     46.76s CPU     47.03s WALL (      12 calls)
     set_drhoc    :     25.04s CPU     25.09s WALL (      36 calls)
     init_vloc    :      0.43s CPU      0.43s WALL (      13 calls)
     init_us_1    :      6.24s CPU      6.26s WALL (      13 calls)
     newd         :      0.04s CPU      0.04s WALL (      13 calls)
     dvanqq       :      5.00s CPU      5.03s WALL (      12 calls)
     drho         :      9.79s CPU      9.93s WALL (      12 calls)

     DYNAMICAL MATRIX:
     dynmat0      :     17.98s CPU     18.05s WALL (      12 calls)
     phqscf       :    786.90s CPU   1600.62s WALL (      12 calls)
     dynmatrix    :      0.23s CPU      1.04s WALL (      12 calls)

     phqscf       :    786.90s CPU   1600.62s WALL (      12 calls)
     solve_linter :    783.37s CPU   1537.33s WALL (     108 calls)
     drhodv       :      3.21s CPU      3.26s WALL (     108 calls)

     dynmat0      :     17.98s CPU     18.05s WALL (      12 calls)
     dynmat_us    :      0.33s CPU      0.34s WALL (      12 calls)
     d2ionq       :      0.17s CPU      0.17s WALL (      12 calls)
     dynmatcc     :     17.01s CPU     17.05s WALL (      12 calls)

     dynmat_us    :      0.33s CPU      0.34s WALL (      12 calls)
     addusdynmat  :      0.00s CPU      0.00s WALL (      12 calls)

     phqscf       :    786.90s CPU   1600.62s WALL (      12 calls)
     solve_linter :    783.37s CPU   1537.33s WALL (     108 calls)

     solve_linter :    783.37s CPU   1537.33s WALL (     108 calls)
     dvqpsi_us    :      5.03s CPU      5.17s WALL (    1026 calls)
     ortho        :      3.04s CPU      3.11s WALL (   11335 calls)
     cgsolve      :    280.91s CPU    286.82s WALL (   11335 calls)
     incdrhoscf   :     41.98s CPU     43.03s WALL (   11335 calls)
     addusddens   :     59.66s CPU     60.02s WALL (    1262 calls)
     vpsifft      :     36.61s CPU     37.86s WALL (   10309 calls)
     dv_of_drho   :     20.38s CPU     20.89s WALL (    1154 calls)
     mix_pot      :      2.34s CPU    482.05s WALL (    1154 calls)
     psymdvscf    :      4.47s CPU      4.50s WALL (     928 calls)
     newdq        :     56.55s CPU     56.80s WALL (    1154 calls)
     adddvscf     :      1.36s CPU      1.38s WALL (   10309 calls)
     drhodvus     :      0.16s CPU      0.39s WALL (     108 calls)

     dvqpsi_us    :      5.03s CPU      5.17s WALL (    1026 calls)
     dvqpsi_us_on :      0.67s CPU      0.68s WALL (    1026 calls)

     cgsolve      :    280.91s CPU    286.82s WALL (   11335 calls)
     ch_psi       :    277.16s CPU    282.92s WALL (  129455 calls)

     ch_psi       :    277.16s CPU    282.92s WALL (  129455 calls)
     h_psi        :    255.90s CPU    261.19s WALL (  134300 calls)
     last         :     25.18s CPU     25.74s WALL (  129455 calls)

     h_psi        :    255.90s CPU    261.19s WALL (  134300 calls)
     add_vuspsi   :      8.55s CPU      8.77s WALL (  134300 calls)

     incdrhoscf   :     41.98s CPU     43.03s WALL (   11335 calls)
     addusdbec    :      1.40s CPU      1.41s WALL (   12361 calls)

     drhodvus     :      0.16s CPU      0.39s WALL (     108 calls)

      General routines
     calbec       :     20.63s CPU     21.08s WALL (  293151 calls)
     fft          :     17.44s CPU     17.65s WALL (   20960 calls)
     ffts         :      1.55s CPU      1.61s WALL (    4546 calls)
     fftw         :    267.36s CPU    273.61s WALL ( 1422656 calls)
     davcio       :      2.32s CPU     13.00s WALL (   70215 calls)
     write_rec    :      0.98s CPU    313.72s WALL (    1262 calls)


     PHONON       :  14m33.08s CPU  28m17.57s WALL


   This run was terminated on:  11:11:34  29Jun2022            

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