
     Program PWSCF v.6.5 starts on 25Apr2020 at 20:47:23 

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

     Parallel version (MPI), running on     1 processors

     MPI processes distributed on     1 nodes
     Fft bands division:     nmany     =       1
     Reading input from metal-tetrahedra.in

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

     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         121     121     43                  869      869     181
 


     bravais-lattice index     =            2
     lattice parameter (alat)  =       7.5000  a.u.
     unit-cell volume          =     105.4688 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         3.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation= SLA PZ NOGX NOGC
                           (   1   1   0   0   0   0   0)

     celldm(1)=   7.500000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

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

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


     PseudoPot. # 1 for Al read from file:
     /home/giannozz/q-e-dev/test-suite/..//pseudo/Al.pz-vbc.UPF
     MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=    10 (tetrahedron method)
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0625000
        k(    2) = (  -0.3750000   0.3750000  -0.1250000), wk =   0.1875000
        k(    3) = (   0.3750000  -0.3750000   0.6250000), wk =   0.1875000
        k(    4) = (   0.1250000  -0.1250000   0.3750000), wk =   0.1875000
        k(    5) = (  -0.1250000   0.6250000   0.1250000), wk =   0.1875000
        k(    6) = (   0.6250000  -0.1250000   0.8750000), wk =   0.3750000
        k(    7) = (   0.3750000   0.1250000   0.6250000), wk =   0.3750000
        k(    8) = (  -0.1250000  -0.8750000   0.1250000), wk =   0.1875000
        k(    9) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0625000
        k(   10) = (   0.3750000  -0.3750000   1.1250000), wk =   0.1875000

     Dense  grid:      869 G-vectors     FFT dimensions: (  15,  15,  15)

     Estimated max dynamical RAM per process >       0.86 MB

     Initial potential from superposition of free atoms

     starting charge    2.99794, renormalised to    3.00000
     Starting wfcs are    4 randomized atomic wfcs +    2 random wfcs

     total cpu time spent up to now is        0.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.3

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

     Davidson diagonalization with overlap
     ethr =  1.95E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =      -4.16608059 Ry
     estimated scf accuracy    <       0.00584141 Ry

     iteration #  2     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =      -4.16607511 Ry
     estimated scf accuracy    <       0.00045558 Ry

     iteration #  3     ecut=    15.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-05,  avg # of iterations =  1.4

     total cpu time spent up to now is        0.3 secs

     End of self-consistent calculation

          k =-0.1250 0.1250 0.1250 (   107 PWs)   bands (ev):

    -2.7436  16.7420  20.1785  20.1785  23.2670  24.1711

          k =-0.3750 0.3750-0.1250 (   100 PWs)   bands (ev):

    -0.4012  10.5627  15.0567  20.2783  22.2913  22.3015

          k = 0.3750-0.3750 0.6250 (   103 PWs)   bands (ev):

     3.0026   5.2352  16.0316  17.3390  19.1711  23.3117

          k = 0.1250-0.1250 0.3750 (   105 PWs)   bands (ev):

    -1.5650  13.6741  17.3089  18.8462  20.1247  22.7024

          k =-0.1250 0.6250 0.1250 (   102 PWs)   bands (ev):

     0.7480  11.5547  13.9816  15.3793  16.8426  20.9941

          k = 0.6250-0.1250 0.8750 (   104 PWs)   bands (ev):

     5.1672   7.3409   9.7858  12.0718  20.3582  24.5657

          k = 0.3750 0.1250 0.6250 (   103 PWs)   bands (ev):

     1.8819   8.4264  12.9751  15.1037  21.3112  23.4581

          k =-0.1250-0.8750 0.1250 (   104 PWs)   bands (ev):

     4.0820   8.6641  10.5460  14.4185  15.7410  20.0598

          k =-0.3750 0.3750 0.3750 (    99 PWs)   bands (ev):

     0.7468   7.4144  19.3060  19.3060  21.3007  21.3008

          k = 0.3750-0.3750 1.1250 (   101 PWs)   bands (ev):

     4.1102   6.2833  10.9026  16.3663  18.2363  26.3743

     the Fermi energy is     8.1533 ev

!    total energy              =      -4.16607788 Ry
     estimated scf accuracy    <       0.00000029 Ry

     The total energy is the sum of the following terms:
     one-electron contribution =       2.96053529 Ry
     hartree contribution      =       0.00998611 Ry
     xc contribution           =      -1.63476476 Ry
     ewald contribution        =      -5.50183453 Ry

     convergence has been achieved in   3 iterations

     Writing output data file ./pwscf.save/
 
     init_run     :      0.01s CPU      0.02s WALL (       1 calls)
     electrons    :      0.25s CPU      0.25s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)
     hinit0       :      0.01s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.05s CPU      0.05s WALL (       4 calls)
     sum_band     :      0.20s CPU      0.20s WALL (       4 calls)
     v_of_rho     :      0.00s CPU      0.00s WALL (       4 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       4 calls)

     Called by c_bands:
     init_us_2    :      0.00s CPU      0.00s WALL (      90 calls)
     cegterg      :      0.05s CPU      0.05s WALL (      40 calls)

     Called by *egterg:
     cdiaghg      :      0.01s CPU      0.01s WALL (     107 calls)
     h_psi        :      0.04s CPU      0.04s WALL (     127 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      77 calls)

     Called by h_psi:
     h_psi:calbec :      0.00s CPU      0.00s WALL (     127 calls)
     vloc_psi     :      0.04s CPU      0.04s WALL (     127 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     127 calls)

     General routines
     calbec       :      0.00s CPU      0.00s WALL (     127 calls)
     fft          :      0.00s CPU      0.00s WALL (      12 calls)
     ffts         :      0.00s CPU      0.00s WALL (       4 calls)
     fftw         :      0.03s CPU      0.03s WALL (    1582 calls)
 
     Parallel routines
 
     PWSCF        :      0.31s CPU      0.35s WALL

 
   This run was terminated on:  20:47:23  25Apr2020            

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