
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 8:50 

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

     Parallel version (MPI & OpenMP), running on       8 processor cores
     Number of MPI processes:                 4
     Threads/MPI process:                     2
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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

     Found symmetry operation: I + ( -0.5000  0.0000  0.0000)
     This is a supercell, fractional translations are disabled

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         187     187     54                 8037     8037    1261
     Max         188     188     56                 8044     8044    1262
     Sum         749     749    221                32157    32157    5047



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.8223  a.u.
     unit-cell volume          =    2655.9321 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      20.0000  Ry
     charge density cutoff     =      80.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
     nstep                     =           50


     Effective Screening Medium Method
     =================================
     Boundary Conditions: Vacuum-Slab-Metal
     grid points for fit at edges     =        4 

     -->FCP optimiser activated<--
     Target Fermi energy              =   -4.7530 eV
                                      =   -0.3493 Ry
     Initial tot_charge               =  0.000000
     FCP relax algorism               =  Line-Minimisation
     FCP relax step                   =      0.50
     FCP force convergence threshold  =   1.4E-02 V
                                      =   1.0E-03 Ry

     celldm(1)=  10.822273  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) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   2.095374 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.477242 )  


     PseudoPot. # 1 for Al read from file:
     /Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
     MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
     Pseudo is Ultrasoft + core correction, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  893 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900


     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98154     Al( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.5000000   0.0000000   0.0000000  )
         3           Al  tau(   3) = (   0.0000000   0.5000000   0.0000000  )
         4           Al  tau(   4) = (   0.5000000   0.5000000   0.0000000  )

     number of k points=    18  Methfessel-Paxton smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0833333   0.0833333   0.0000000), wk =   0.1111111
        k(    2) = (   0.0833333   0.2500000   0.0000000), wk =   0.1111111
        k(    3) = (   0.0833333   0.4166667   0.0000000), wk =   0.1111111
        k(    4) = (   0.0833333  -0.4166667   0.0000000), wk =   0.1111111
        k(    5) = (   0.0833333  -0.2500000   0.0000000), wk =   0.1111111
        k(    6) = (   0.0833333  -0.0833333   0.0000000), wk =   0.1111111
        k(    7) = (   0.2500000   0.0833333   0.0000000), wk =   0.1111111
        k(    8) = (   0.2500000   0.2500000   0.0000000), wk =   0.1111111
        k(    9) = (   0.2500000   0.4166667   0.0000000), wk =   0.1111111
        k(   10) = (   0.2500000  -0.4166667   0.0000000), wk =   0.1111111
        k(   11) = (   0.2500000  -0.2500000   0.0000000), wk =   0.1111111
        k(   12) = (   0.2500000  -0.0833333   0.0000000), wk =   0.1111111
        k(   13) = (   0.4166667   0.0833333   0.0000000), wk =   0.1111111
        k(   14) = (   0.4166667   0.2500000   0.0000000), wk =   0.1111111
        k(   15) = (   0.4166667   0.4166667   0.0000000), wk =   0.1111111
        k(   16) = (   0.4166667  -0.4166667   0.0000000), wk =   0.1111111
        k(   17) = (   0.4166667  -0.2500000   0.0000000), wk =   0.1111111
        k(   18) = (   0.4166667  -0.0833333   0.0000000), wk =   0.1111111

     Dense  grid:    32157 G-vectors     FFT dimensions: (  32,  32,  72)

     Estimated max dynamical RAM per process >       8.92MB

     Estimated total allocated dynamical RAM >      35.66MB

     Check: negative/imaginary core charge=   -0.000012    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000169

     starting charge   11.99014, renormalised to   12.00000

     negative rho (up, down):  1.687E-04 0.000E+00
     Starting wfc are   16 randomized atomic wfcs

     total cpu time spent up to now is        0.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.9

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

     Davidson diagonalization with overlap
     ethr =  1.98E-04,  avg # of iterations =  8.2

     negative rho (up, down):  9.386E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -49.52188732 Ry
     Harris-Foulkes estimate   =     -49.53876762 Ry
     estimated scf accuracy    <       0.06976860 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.81E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.001E-06 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -49.51177719 Ry
     Harris-Foulkes estimate   =     -49.52342336 Ry
     estimated scf accuracy    <       0.02663719 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.22E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.024E-08 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -49.51482345 Ry
     Harris-Foulkes estimate   =     -49.51499369 Ry
     estimated scf accuracy    <       0.00050930 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.24E-06,  avg # of iterations = 13.3

     total cpu time spent up to now is        5.7 secs

     total energy              =     -49.51663021 Ry
     Harris-Foulkes estimate   =     -49.51666358 Ry
     estimated scf accuracy    <       0.00011418 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.51E-07,  avg # of iterations =  6.4

     total cpu time spent up to now is        6.7 secs

     total energy              =     -49.51662162 Ry
     Harris-Foulkes estimate   =     -49.51673099 Ry
     estimated scf accuracy    <       0.00018936 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.51E-07,  avg # of iterations =  3.6

     total cpu time spent up to now is        7.5 secs

     total energy              =     -49.51663875 Ry
     Harris-Foulkes estimate   =     -49.51672804 Ry
     estimated scf accuracy    <       0.00017723 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.51E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.0 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.3527  -7.7771  -7.7771  -6.0688  -6.0688  -5.3121  -4.2914  -3.4185
    -2.1245  -2.0766

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.1046  -8.9098  -7.5330  -5.8411  -5.3904  -5.0744  -4.4973  -3.9372
    -3.0064  -1.8457

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.6103  -9.8749  -7.0473  -6.3276  -5.3896  -4.7336  -4.6019  -3.9029
    -2.6623  -1.3875

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.6103  -9.8749  -7.0473  -6.3276  -5.3896  -4.7337  -4.6019  -3.9029
    -2.6623  -1.3875

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.1045  -8.9098  -7.5330  -5.8411  -5.3904  -5.0744  -4.4973  -3.9372
    -3.0064  -1.8457

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.3527  -7.7771  -7.7771  -6.0688  -6.0688  -5.3121  -4.2914  -3.4185
    -2.1246  -2.0766

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.1046  -8.9098  -7.5330  -5.8411  -5.3904  -5.0744  -4.4973  -3.9372
    -3.0064  -1.8457

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -10.8568  -8.6654  -8.6654  -6.5108  -4.8370  -4.2753  -4.2752  -2.9617
    -2.7727  -2.7726

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.3632  -9.6289  -8.1790  -7.4569  -4.3652  -3.8449  -3.6672  -3.2623
    -2.4628  -2.3069

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.3632  -9.6289  -8.1790  -7.4569  -4.3652  -3.8448  -3.6672  -3.2626
    -2.4627  -2.3067

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -10.8568  -8.6654  -8.6654  -6.5108  -4.8370  -4.2752  -4.2752  -2.9617
    -2.7725  -2.7724

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.1046  -8.9098  -7.5330  -5.8411  -5.3904  -5.0744  -4.4973  -3.9372
    -3.0064  -1.8457

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.6103  -9.8749  -7.0473  -6.3276  -5.3896  -4.7336  -4.6019  -3.9029
    -2.6623  -1.3875

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.3632  -9.6289  -8.1790  -7.4569  -4.3652  -3.8448  -3.6672  -3.2623
    -2.4624  -2.3069

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

    -9.8711  -9.1394  -9.1394  -8.4114  -3.8942  -3.1982  -3.1982  -2.5046
    -2.1147  -2.0504

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

    -9.8711  -9.1394  -9.1394  -8.4114  -3.8942  -3.1982  -3.1982  -2.5042
    -2.1147  -2.0499

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.3632  -9.6289  -8.1790  -7.4569  -4.3652  -3.8449  -3.6672  -3.2626
    -2.4627  -2.3068

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.6103  -9.8749  -7.0473  -6.3276  -5.3896  -4.7336  -4.6019  -3.9029
    -2.6623  -1.3875

     the Fermi energy is    -4.2515 ev

!    total energy              =     -49.51665947 Ry
     Harris-Foulkes estimate   =     -49.51665955 Ry
     estimated scf accuracy    <       0.00000071 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.16789804 Ry
     hartree contribution      =     160.63877064 Ry
     xc contribution           =     -39.21942140 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00022634 Ry
     pot.stat. contrib. (-muN) =      -0.00000000 Ry

     convergence has been achieved in   7 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000048   -0.00000481    0.00001405
     atom    2 type  1   force =    -0.00000103    0.00000067    0.00000854
     atom    3 type  1   force =    -0.00000394    0.00000747    0.00001310
     atom    4 type  1   force =     0.00000545   -0.00000334    0.00001538

     Total force =     0.000029     Total SCF correction =     0.000014
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =   -0.036856 Ry

     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000



     Writing output data file Al001_bc3_vm05.save
     Check: negative starting charge=   -0.000169
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000012    0.000000
     Check: negative starting charge=   -0.000169
     extrapolated charge   12.00000, renormalised to   11.98485

     total cpu time spent up to now is        8.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.1

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

     Davidson diagonalization with overlap
     ethr =  7.91E-09,  avg # of iterations =  9.8

     total cpu time spent up to now is       10.3 secs

     total energy              =     -49.51644159 Ry
     Harris-Foulkes estimate   =     -49.12074837 Ry
     estimated scf accuracy    <       0.00000741 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations = 10.6

     total cpu time spent up to now is       11.8 secs

     total energy              =     -49.51715301 Ry
     Harris-Foulkes estimate   =     -49.51714391 Ry
     estimated scf accuracy    <       0.00056308 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       12.3 secs

     total energy              =     -49.51731561 Ry
     Harris-Foulkes estimate   =     -49.51715590 Ry
     estimated scf accuracy    <       0.00058414 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  7.0

     total cpu time spent up to now is       13.2 secs

     total energy              =     -49.51775388 Ry
     Harris-Foulkes estimate   =     -49.51739879 Ry
     estimated scf accuracy    <       0.00134893 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  8.3

     total cpu time spent up to now is       14.4 secs

     total energy              =     -49.51685229 Ry
     Harris-Foulkes estimate   =     -49.51790672 Ry
     estimated scf accuracy    <       0.00281724 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations = 12.4

     total cpu time spent up to now is       15.9 secs

     total energy              =     -49.51696782 Ry
     Harris-Foulkes estimate   =     -49.51696187 Ry
     estimated scf accuracy    <       0.00017871 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       16.4 secs

     total energy              =     -49.51695675 Ry
     Harris-Foulkes estimate   =     -49.51697159 Ry
     estimated scf accuracy    <       0.00018964 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       16.9 secs

     total energy              =     -49.51691830 Ry
     Harris-Foulkes estimate   =     -49.51694729 Ry
     estimated scf accuracy    <       0.00015675 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       17.7 secs

     total energy              =     -49.51686942 Ry
     Harris-Foulkes estimate   =     -49.51690712 Ry
     estimated scf accuracy    <       0.00005979 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-08,  avg # of iterations =  5.3

     total cpu time spent up to now is       18.6 secs

     total energy              =     -49.51684382 Ry
     Harris-Foulkes estimate   =     -49.51684379 Ry
     estimated scf accuracy    <       0.00000082 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  8.7

     total cpu time spent up to now is       19.8 secs

     total energy              =     -49.51682993 Ry
     Harris-Foulkes estimate   =     -49.51683052 Ry
     estimated scf accuracy    <       0.00001720 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       20.4 secs

     total energy              =     -49.51682871 Ry
     Harris-Foulkes estimate   =     -49.51682912 Ry
     estimated scf accuracy    <       0.00001777 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is       20.9 secs

     total energy              =     -49.51683439 Ry
     Harris-Foulkes estimate   =     -49.51683461 Ry
     estimated scf accuracy    <       0.00001196 Ry

     iteration # 14     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  5.3

     total cpu time spent up to now is       21.8 secs

     total energy              =     -49.51685100 Ry
     Harris-Foulkes estimate   =     -49.51684378 Ry
     estimated scf accuracy    <       0.00000145 Ry

     iteration # 15     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  8.2

     total cpu time spent up to now is       22.9 secs

     total energy              =     -49.51686522 Ry
     Harris-Foulkes estimate   =     -49.51688077 Ry
     estimated scf accuracy    <       0.00001896 Ry

     iteration # 16     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  6.3

     total cpu time spent up to now is       23.9 secs

     total energy              =     -49.51685143 Ry
     Harris-Foulkes estimate   =     -49.51685146 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 17     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.96E-10,  avg # of iterations =  5.4

     total cpu time spent up to now is       24.7 secs

     total energy              =     -49.51685205 Ry
     Harris-Foulkes estimate   =     -49.51685121 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 18     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       25.3 secs

     total energy              =     -49.51685343 Ry
     Harris-Foulkes estimate   =     -49.51685266 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 19     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-10,  avg # of iterations =  1.1

     total cpu time spent up to now is       25.8 secs

     total energy              =     -49.51685188 Ry
     Harris-Foulkes estimate   =     -49.51685180 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 20     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  6.2

     total cpu time spent up to now is       26.9 secs

     total energy              =     -49.51685063 Ry
     Harris-Foulkes estimate   =     -49.51685095 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 21     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  4.9

     total cpu time spent up to now is       27.7 secs

     total energy              =     -49.51684865 Ry
     Harris-Foulkes estimate   =     -49.51685030 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 22     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  7.1

     total cpu time spent up to now is       28.6 secs

     total energy              =     -49.51684750 Ry
     Harris-Foulkes estimate   =     -49.51684696 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration # 23     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  7.3

     total cpu time spent up to now is       29.7 secs

     total energy              =     -49.51684871 Ry
     Harris-Foulkes estimate   =     -49.51685010 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 24     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  1.6

     total cpu time spent up to now is       30.2 secs

     total energy              =     -49.51684935 Ry
     Harris-Foulkes estimate   =     -49.51684934 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 25     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       30.7 secs

     total energy              =     -49.51684915 Ry
     Harris-Foulkes estimate   =     -49.51684876 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 26     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       31.2 secs

     total energy              =     -49.51684949 Ry
     Harris-Foulkes estimate   =     -49.51684912 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 27     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  4.6

     total cpu time spent up to now is       32.1 secs

     total energy              =     -49.51685089 Ry
     Harris-Foulkes estimate   =     -49.51685086 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 28     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       32.6 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.6981  -8.1227  -8.1227  -6.4143  -6.4143  -5.6485  -4.6371  -3.7645
    -2.4704  -2.4150

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.4500  -9.2552  -7.8785  -6.1865  -5.7360  -5.4109  -4.8428  -4.2829
    -3.3443  -2.1842

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.9557 -10.2203  -7.3928  -6.6731  -5.7351  -5.0792  -4.9385  -4.2399
    -3.0080  -1.7262

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -10.9557 -10.2203  -7.3928  -6.6731  -5.7351  -5.0792  -4.9385  -4.2399
    -3.0080  -1.7262

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.4500  -9.2552  -7.8785  -6.1865  -5.7360  -5.4109  -4.8428  -4.2829
    -3.3443  -2.1842

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.6981  -8.1227  -8.1227  -6.4143  -6.4143  -5.6485  -4.6371  -3.7645
    -2.4704  -2.4150

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.4500  -9.2552  -7.8785  -6.1865  -5.7360  -5.4109  -4.8428  -4.2829
    -3.3443  -2.1842

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.2022  -9.0109  -9.0109  -6.8563  -5.1736  -4.6208  -4.6208  -3.3079
    -3.1104  -3.1104

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.7086  -9.9743  -8.5245  -7.8024  -4.7020  -4.1908  -4.0043  -3.6084
    -2.8084  -2.6448

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.7086  -9.9743  -8.5245  -7.8024  -4.7020  -4.1908  -4.0043  -3.6085
    -2.8084  -2.6448

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.2022  -9.0109  -9.0109  -6.8563  -5.1736  -4.6208  -4.6208  -3.3079
    -3.1104  -3.1104

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.4500  -9.2552  -7.8785  -6.1865  -5.7360  -5.4109  -4.8428  -4.2829
    -3.3443  -2.1842

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.9557 -10.2203  -7.3928  -6.6731  -5.7351  -5.0792  -4.9385  -4.2399
    -3.0080  -1.7262

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.7086  -9.9743  -8.5245  -7.8024  -4.7020  -4.1908  -4.0043  -3.6084
    -2.8084  -2.6448

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.2166  -9.4848  -9.4848  -8.7568  -4.2311  -3.5354  -3.5354  -2.8422
    -2.4605  -2.3967

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.2166  -9.4848  -9.4848  -8.7568  -4.2311  -3.5354  -3.5354  -2.8420
    -2.4605  -2.3966

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.7086  -9.9743  -8.5245  -7.8024  -4.7020  -4.1908  -4.0043  -3.6085
    -2.8084  -2.6448

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -10.9557 -10.2203  -7.3928  -6.6731  -5.7351  -5.0792  -4.9385  -4.2399
    -3.0080  -1.7262

     the Fermi energy is    -4.5983 ev

!    total energy              =     -49.51685057 Ry
     Harris-Foulkes estimate   =     -49.51685059 Ry
     estimated scf accuracy    <          1.0E-08 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.87030802 Ry
     hartree contribution      =     160.34207794 Ry
     xc contribution           =     -39.21534735 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00026937 Ry
     pot.stat. contrib. (-muN) =      -0.00511943 Ry

     convergence has been achieved in  28 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000003    0.00000000   -0.00001041
     atom    2 type  1   force =    -0.00000003    0.00000001   -0.00001049
     atom    3 type  1   force =    -0.00000010   -0.00000002   -0.00001046
     atom    4 type  1   force =     0.00000009    0.00000000   -0.00001041

     Total force =     0.000021     Total SCF correction =     0.000161
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =   -0.011372 Ry

     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000



     Writing output data file Al001_bc3_vm05.save
     Check: negative starting charge=   -0.000169
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000012    0.000000
     Check: negative starting charge=   -0.000169
     extrapolated charge   11.98485, renormalised to   11.98018

     total cpu time spent up to now is       33.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  7.68E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is       34.1 secs

     total energy              =     -49.51682523 Ry
     Harris-Foulkes estimate   =     -49.39475486 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations = 15.2

     total cpu time spent up to now is       35.8 secs

     total energy              =     -49.51704982 Ry
     Harris-Foulkes estimate   =     -49.51705137 Ry
     estimated scf accuracy    <       0.00005370 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       36.3 secs

     total energy              =     -49.51705544 Ry
     Harris-Foulkes estimate   =     -49.51704796 Ry
     estimated scf accuracy    <       0.00005053 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  6.8

     total cpu time spent up to now is       37.3 secs

     total energy              =     -49.51706379 Ry
     Harris-Foulkes estimate   =     -49.51706568 Ry
     estimated scf accuracy    <       0.00007819 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       37.9 secs

     total energy              =     -49.51705352 Ry
     Harris-Foulkes estimate   =     -49.51706295 Ry
     estimated scf accuracy    <       0.00007242 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  7.3

     total cpu time spent up to now is       38.9 secs

     total energy              =     -49.51703735 Ry
     Harris-Foulkes estimate   =     -49.51704109 Ry
     estimated scf accuracy    <       0.00004308 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  5.7

     total cpu time spent up to now is       39.8 secs

     total energy              =     -49.51702833 Ry
     Harris-Foulkes estimate   =     -49.51703173 Ry
     estimated scf accuracy    <       0.00003146 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  5.3

     total cpu time spent up to now is       40.7 secs

     total energy              =     -49.51702397 Ry
     Harris-Foulkes estimate   =     -49.51702213 Ry
     estimated scf accuracy    <       0.00002146 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  3.7

     total cpu time spent up to now is       41.3 secs

     total energy              =     -49.51702328 Ry
     Harris-Foulkes estimate   =     -49.51702793 Ry
     estimated scf accuracy    <       0.00002584 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations =  6.8

     total cpu time spent up to now is       42.4 secs

     total energy              =     -49.51700495 Ry
     Harris-Foulkes estimate   =     -49.51701410 Ry
     estimated scf accuracy    <       0.00001406 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.76E-10,  avg # of iterations = 11.3

     total cpu time spent up to now is       43.7 secs

     total energy              =     -49.51698254 Ry
     Harris-Foulkes estimate   =     -49.51698230 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.89E-10,  avg # of iterations =  4.9

     total cpu time spent up to now is       44.5 secs

     total energy              =     -49.51698597 Ry
     Harris-Foulkes estimate   =     -49.51698553 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  5.2

     total cpu time spent up to now is       45.3 secs

     total energy              =     -49.51698733 Ry
     Harris-Foulkes estimate   =     -49.51698700 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration # 14     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       45.8 secs

     total energy              =     -49.51698769 Ry
     Harris-Foulkes estimate   =     -49.51698708 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration # 15     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.32E-10,  avg # of iterations =  3.5

     total cpu time spent up to now is       46.6 secs

     total energy              =     -49.51698633 Ry
     Harris-Foulkes estimate   =     -49.51698647 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 16     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       47.1 secs

     total energy              =     -49.51698658 Ry
     Harris-Foulkes estimate   =     -49.51698709 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 17     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       47.6 secs

     total energy              =     -49.51698658 Ry
     Harris-Foulkes estimate   =     -49.51698657 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 18     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       48.1 secs

     total energy              =     -49.51698618 Ry
     Harris-Foulkes estimate   =     -49.51698613 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 19     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       48.6 secs

     total energy              =     -49.51698551 Ry
     Harris-Foulkes estimate   =     -49.51698586 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 20     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       49.1 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8052  -8.2297  -8.2297  -6.5214  -6.5214  -5.7525  -4.7442  -3.8718
    -2.5774  -2.5195

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5570  -9.3623  -7.9856  -6.2937  -5.8431  -5.5149  -4.9499  -4.3901
    -3.4486  -2.2888

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0628 -10.3274  -7.4999  -6.7802  -5.8423  -5.1864  -5.0426  -4.3440
    -3.1152  -1.8308

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0628 -10.3274  -7.4999  -6.7802  -5.8423  -5.1864  -5.0426  -4.3440
    -3.1152  -1.8308

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5570  -9.3623  -7.9856  -6.2937  -5.8431  -5.5149  -4.9499  -4.3901
    -3.4486  -2.2888

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8052  -8.2297  -8.2297  -6.5214  -6.5214  -5.7525  -4.7442  -3.8718
    -2.5774  -2.5195

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5570  -9.3623  -7.9856  -6.2937  -5.8431  -5.5149  -4.9499  -4.3901
    -3.4486  -2.2888

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3093  -9.1180  -9.1180  -6.9634  -5.2776  -4.7280  -4.7280  -3.4152
    -3.2147  -3.2147

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8157 -10.0814  -8.6316  -7.9095  -4.8060  -4.2980  -4.1084  -3.7157
    -2.9156  -2.7492

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8157 -10.0814  -8.6316  -7.9095  -4.8060  -4.2980  -4.1084  -3.7157
    -2.9156  -2.7492

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3093  -9.1180  -9.1180  -6.9634  -5.2776  -4.7280  -4.7280  -3.4152
    -3.2147  -3.2147

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5570  -9.3623  -7.9856  -6.2937  -5.8431  -5.5149  -4.9499  -4.3901
    -3.4486  -2.2888

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0628 -10.3274  -7.4999  -6.7802  -5.8423  -5.1864  -5.0426  -4.3440
    -3.1152  -1.8308

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8157 -10.0814  -8.6316  -7.9095  -4.8060  -4.2980  -4.1084  -3.7157
    -2.9156  -2.7492

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3237  -9.5919  -9.5919  -8.8639  -4.3352  -3.6396  -3.6396  -2.9465
    -2.5678  -2.5040

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3237  -9.5919  -9.5919  -8.8639  -4.3352  -3.6396  -3.6396  -2.9463
    -2.5678  -2.5040

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8157 -10.0814  -8.6316  -7.9095  -4.8060  -4.2980  -4.1084  -3.7157
    -2.9156  -2.7492

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0628 -10.3274  -7.4999  -6.7802  -5.8423  -5.1864  -5.0426  -4.3440
    -3.1152  -1.8308

     the Fermi energy is    -4.7056 ev

!    total energy              =     -49.51698476 Ry
     Harris-Foulkes estimate   =     -49.51698478 Ry
     estimated scf accuracy    <          5.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.77550883 Ry
     hartree contribution      =     160.24719107 Ry
     xc contribution           =     -39.21364294 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00028418 Ry
     pot.stat. contrib. (-muN) =      -0.00685555 Ry

     convergence has been achieved in  20 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000004    0.00000005   -0.00002002
     atom    2 type  1   force =     0.00000004   -0.00000007   -0.00002018
     atom    3 type  1   force =    -0.00000007   -0.00000004   -0.00002028
     atom    4 type  1   force =     0.00000008    0.00000005   -0.00002009

     Total force =     0.000040     Total SCF correction =     0.000119
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =   -0.003481 Ry

     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000



     Writing output data file Al001_bc3_vm05.save
     Check: negative starting charge=   -0.000169
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000012    0.000000
     Check: negative starting charge=   -0.000169
     extrapolated charge   11.98018, renormalised to   11.97875

     total cpu time spent up to now is       49.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  2.35E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is       50.8 secs

     total energy              =     -49.51698092 Ry
     Harris-Foulkes estimate   =     -49.47961454 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  9.4

     total cpu time spent up to now is       51.8 secs

     total energy              =     -49.51705194 Ry
     Harris-Foulkes estimate   =     -49.51705254 Ry
     estimated scf accuracy    <       0.00000577 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       52.4 secs

     total energy              =     -49.51705085 Ry
     Harris-Foulkes estimate   =     -49.51704969 Ry
     estimated scf accuracy    <       0.00000459 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       52.9 secs

     total energy              =     -49.51705146 Ry
     Harris-Foulkes estimate   =     -49.51705560 Ry
     estimated scf accuracy    <       0.00000680 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.19E-09,  avg # of iterations =  8.0

     total cpu time spent up to now is       53.9 secs

     total energy              =     -49.51703433 Ry
     Harris-Foulkes estimate   =     -49.51703504 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations = 15.2

     total cpu time spent up to now is       55.5 secs

     total energy              =     -49.51701346 Ry
     Harris-Foulkes estimate   =     -49.51701419 Ry
     estimated scf accuracy    <       0.00001140 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  4.7

     total cpu time spent up to now is       56.3 secs

     total energy              =     -49.51701279 Ry
     Harris-Foulkes estimate   =     -49.51701600 Ry
     estimated scf accuracy    <       0.00000968 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations = 14.6

     total cpu time spent up to now is       57.8 secs

     total energy              =     -49.51703917 Ry
     Harris-Foulkes estimate   =     -49.51703870 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  7.6

     total cpu time spent up to now is       58.9 secs

     total energy              =     -49.51704380 Ry
     Harris-Foulkes estimate   =     -49.51704390 Ry
     estimated scf accuracy    <       0.00000167 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       59.4 secs

     total energy              =     -49.51704227 Ry
     Harris-Foulkes estimate   =     -49.51704362 Ry
     estimated scf accuracy    <       0.00000161 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  8.9

     total cpu time spent up to now is       60.6 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8381  -8.2626  -8.2626  -6.5543  -6.5543  -5.7844  -4.7772  -3.9048
    -2.6102  -2.5517

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5899  -9.3952  -8.0185  -6.3266  -5.8760  -5.5469  -4.9829  -4.4230
    -3.4806  -2.3209

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0957 -10.3603  -7.5328  -6.8131  -5.8752  -5.2193  -5.0745  -4.3760
    -3.1481  -1.8629

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0957 -10.3603  -7.5328  -6.8131  -5.8752  -5.2193  -5.0745  -4.3760
    -3.1481  -1.8629

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5899  -9.3952  -8.0185  -6.3266  -5.8760  -5.5469  -4.9829  -4.4230
    -3.4806  -2.3209

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8381  -8.2626  -8.2626  -6.5543  -6.5543  -5.7844  -4.7772  -3.9048
    -2.6103  -2.5517

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5899  -9.3952  -8.0185  -6.3266  -5.8760  -5.5469  -4.9829  -4.4230
    -3.4806  -2.3209

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3422  -9.1508  -9.1508  -6.9963  -5.3096  -4.7609  -4.7609  -3.4481
    -3.2467  -3.2467

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8486 -10.1143  -8.6645  -7.9424  -4.8380  -4.3309  -4.1404  -3.7486
    -2.9485  -2.7812

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8486 -10.1143  -8.6645  -7.9424  -4.8380  -4.3309  -4.1404  -3.7486
    -2.9485  -2.7812

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3422  -9.1508  -9.1508  -6.9963  -5.3096  -4.7609  -4.7609  -3.4481
    -3.2467  -3.2467

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5899  -9.3952  -8.0185  -6.3266  -5.8760  -5.5469  -4.9829  -4.4230
    -3.4806  -2.3209

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0957 -10.3603  -7.5328  -6.8131  -5.8752  -5.2193  -5.0745  -4.3760
    -3.1481  -1.8629

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8486 -10.1143  -8.6645  -7.9424  -4.8380  -4.3309  -4.1404  -3.7486
    -2.9485  -2.7812

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3566  -9.6248  -9.6248  -8.8968  -4.3672  -3.6716  -3.6716  -2.9785
    -2.6007  -2.5370

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3566  -9.6248  -9.6248  -8.8968  -4.3672  -3.6716  -3.6716  -2.9783
    -2.6007  -2.5369

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8486 -10.1143  -8.6645  -7.9424  -4.8380  -4.3309  -4.1404  -3.7486
    -2.9485  -2.7812

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0957 -10.3603  -7.5328  -6.8131  -5.8752  -5.2193  -5.0745  -4.3760
    -3.1481  -1.8629

     the Fermi energy is    -4.7386 ev

!    total energy              =     -49.51703338 Ry
     Harris-Foulkes estimate   =     -49.51703393 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.74537263 Ry
     hartree contribution      =     160.21704411 Ry
     xc contribution           =     -39.21312976 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00028883 Ry
     pot.stat. contrib. (-muN) =      -0.00740195 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000000   -0.00000002   -0.00000189
     atom    2 type  1   force =     0.00000001   -0.00000002   -0.00000197
     atom    3 type  1   force =     0.00000001    0.00000000   -0.00000205
     atom    4 type  1   force =    -0.00000002    0.00000003   -0.00000188

     Total force =     0.000004     Total SCF correction =     0.000040
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =   -0.001058 Ry

     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000



     Writing output data file Al001_bc3_vm05.save
     Check: negative starting charge=   -0.000169
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000012    0.000000
     Check: negative starting charge=   -0.000169
     extrapolated charge   11.97875, renormalised to   11.97831

     total cpu time spent up to now is       60.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.63E-11,  avg # of iterations =  5.0

     total cpu time spent up to now is       62.3 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8382  -8.2628  -8.2628  -6.5544  -6.5544  -5.7846  -4.7773  -3.9049
    -2.6104  -2.5518

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5901  -9.3953  -8.0186  -6.3267  -5.8761  -5.5470  -4.9830  -4.4231
    -3.4808  -2.3211

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0958 -10.3604  -7.5329  -6.8133  -5.8753  -5.2194  -5.0747  -4.3762
    -3.1482  -1.8631

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.0958 -10.3604  -7.5329  -6.8133  -5.8753  -5.2194  -5.0747  -4.3762
    -3.1482  -1.8631

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.5901  -9.3953  -8.0186  -6.3267  -5.8761  -5.5470  -4.9830  -4.4231
    -3.4808  -2.3211

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8382  -8.2628  -8.2628  -6.5544  -6.5544  -5.7846  -4.7773  -3.9049
    -2.6104  -2.5518

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5901  -9.3953  -8.0186  -6.3267  -5.8761  -5.5470  -4.9830  -4.4231
    -3.4808  -2.3211

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3423  -9.1510  -9.1510  -6.9965  -5.3097  -4.7610  -4.7610  -3.4483
    -3.2469  -3.2469

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8487 -10.1144  -8.6646  -7.9425  -4.8382  -4.3310  -4.1406  -3.7487
    -2.9487  -2.7814

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8487 -10.1144  -8.6646  -7.9425  -4.8382  -4.3310  -4.1406  -3.7487
    -2.9487  -2.7814

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3423  -9.1510  -9.1510  -6.9965  -5.3097  -4.7610  -4.7610  -3.4483
    -3.2469  -3.2469

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.5901  -9.3953  -8.0186  -6.3267  -5.8761  -5.5470  -4.9830  -4.4231
    -3.4808  -2.3211

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0958 -10.3604  -7.5329  -6.8133  -5.8753  -5.2194  -5.0747  -4.3762
    -3.1482  -1.8631

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8487 -10.1144  -8.6646  -7.9425  -4.8382  -4.3310  -4.1406  -3.7487
    -2.9487  -2.7814

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3567  -9.6249  -9.6249  -8.8969  -4.3674  -3.6718  -3.6718  -2.9787
    -2.6008  -2.5371

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3567  -9.6249  -9.6249  -8.8969  -4.3674  -3.6718  -3.6718  -2.9785
    -2.6008  -2.5371

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8487 -10.1144  -8.6646  -7.9425  -4.8382  -4.3310  -4.1406  -3.7487
    -2.9487  -2.7814

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.0958 -10.3604  -7.5329  -6.8133  -5.8753  -5.2194  -5.0747  -4.3762
    -3.1482  -1.8631

     the Fermi energy is    -4.7389 ev

!    total energy              =     -49.51703377 Ry
     Harris-Foulkes estimate   =     -49.50568245 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.73460615 Ry
     hartree contribution      =     160.20615572 Ry
     xc contribution           =     -39.21285562 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00028961 Ry
     pot.stat. contrib. (-muN) =      -0.00755377 Ry

     convergence has been achieved in   1 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.00000002    0.00000001    0.00000035
     atom    2 type  1   force =     0.00000002   -0.00000002    0.00000041
     atom    3 type  1   force =    -0.00000001   -0.00000001    0.00000035
     atom    4 type  1   force =     0.00000001    0.00000001    0.00000037

     Total force =     0.000001     Total SCF correction =     0.000173
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =   -0.001038 Ry

     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000



     Writing output data file Al001_bc3_vm05.save
     Check: negative starting charge=   -0.000169
     NEW-OLD atomic charge density approx. for the potential

     Check: negative/imaginary core charge=   -0.000012    0.000000
     Check: negative starting charge=   -0.000169
     extrapolated charge   11.97831, renormalised to   11.97789

     total cpu time spent up to now is       62.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.13E-09,  avg # of iterations =  1.8

     total cpu time spent up to now is       63.8 secs

     total energy              =     -49.51705336 Ry
     Harris-Foulkes estimate   =     -49.50591622 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  4.6

     total cpu time spent up to now is       64.4 secs

     total energy              =     -49.51707213 Ry
     Harris-Foulkes estimate   =     -49.51707115 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  7.0

     total cpu time spent up to now is       65.4 secs

     total energy              =     -49.51708317 Ry
     Harris-Foulkes estimate   =     -49.51708401 Ry
     estimated scf accuracy    <       0.00000560 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  4.2

     total cpu time spent up to now is       66.1 secs

     total energy              =     -49.51707720 Ry
     Harris-Foulkes estimate   =     -49.51707922 Ry
     estimated scf accuracy    <       0.00000363 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-09,  avg # of iterations =  6.1

     total cpu time spent up to now is       67.0 secs

     total energy              =     -49.51706645 Ry
     Harris-Foulkes estimate   =     -49.51706732 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  5.8

     total cpu time spent up to now is       67.9 secs

     total energy              =     -49.51706226 Ry
     Harris-Foulkes estimate   =     -49.51706229 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       68.4 secs

     total energy              =     -49.51706116 Ry
     Harris-Foulkes estimate   =     -49.51706098 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       68.9 secs

     total energy              =     -49.51706330 Ry
     Harris-Foulkes estimate   =     -49.51706314 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.47E-10,  avg # of iterations =  1.4

     total cpu time spent up to now is       69.4 secs

     total energy              =     -49.51706442 Ry
     Harris-Foulkes estimate   =     -49.51706432 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-10,  avg # of iterations =  3.8

     total cpu time spent up to now is       70.1 secs

     End of self-consistent calculation

          k = 0.0833 0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8580  -8.2826  -8.2826  -6.5742  -6.5742  -5.8038  -4.7971  -3.9247
    -2.6302  -2.5711

          k = 0.0833 0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.6098  -9.4151  -8.0384  -6.3465  -5.8959  -5.5662  -5.0028  -4.4430
    -3.5000  -2.3404

          k = 0.0833 0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.1156 -10.3802  -7.5527  -6.8330  -5.8951  -5.2392  -5.0939  -4.3954
    -3.1680  -1.8824

          k = 0.0833-0.4167 0.0000 (  4016 PWs)   bands (ev):

   -11.1156 -10.3802  -7.5527  -6.8330  -5.8951  -5.2392  -5.0939  -4.3954
    -3.1680  -1.8824

          k = 0.0833-0.2500 0.0000 (  4011 PWs)   bands (ev):

   -11.6098  -9.4151  -8.0384  -6.3465  -5.8959  -5.5662  -5.0028  -4.4430
    -3.5000  -2.3404

          k = 0.0833-0.0833 0.0000 (  3999 PWs)   bands (ev):

   -11.8580  -8.2826  -8.2826  -6.5742  -6.5742  -5.8038  -4.7971  -3.9247
    -2.6302  -2.5711

          k = 0.2500 0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.6098  -9.4151  -8.0384  -6.3465  -5.8959  -5.5662  -5.0028  -4.4430
    -3.5000  -2.3404

          k = 0.2500 0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3621  -9.1708  -9.1708  -7.0163  -5.3289  -4.7808  -4.7808  -3.4681
    -3.2661  -3.2661

          k = 0.2500 0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8685 -10.1342  -8.6844  -7.9623  -4.8574  -4.3508  -4.1598  -3.7685
    -2.9685  -2.8006

          k = 0.2500-0.4167 0.0000 (  4019 PWs)   bands (ev):

   -10.8685 -10.1342  -8.6844  -7.9623  -4.8574  -4.3508  -4.1598  -3.7685
    -2.9685  -2.8006

          k = 0.2500-0.2500 0.0000 (  4007 PWs)   bands (ev):

   -11.3621  -9.1708  -9.1708  -7.0163  -5.3289  -4.7808  -4.7808  -3.4681
    -3.2661  -3.2661

          k = 0.2500-0.0833 0.0000 (  4011 PWs)   bands (ev):

   -11.6098  -9.4151  -8.0384  -6.3465  -5.8959  -5.5662  -5.0028  -4.4430
    -3.5000  -2.3404

          k = 0.4167 0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.1156 -10.3802  -7.5527  -6.8330  -5.8951  -5.2392  -5.0939  -4.3954
    -3.1680  -1.8824

          k = 0.4167 0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8685 -10.1342  -8.6844  -7.9623  -4.8574  -4.3508  -4.1598  -3.7685
    -2.9685  -2.8006

          k = 0.4167 0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3765  -9.6447  -9.6447  -8.9167  -4.3866  -3.6910  -3.6910  -2.9979
    -2.6206  -2.5570

          k = 0.4167-0.4167 0.0000 (  4005 PWs)   bands (ev):

   -10.3765  -9.6447  -9.6447  -8.9167  -4.3866  -3.6910  -3.6910  -2.9978
    -2.6206  -2.5569

          k = 0.4167-0.2500 0.0000 (  4019 PWs)   bands (ev):

   -10.8685 -10.1342  -8.6844  -7.9623  -4.8574  -4.3508  -4.1598  -3.7685
    -2.9685  -2.8006

          k = 0.4167-0.0833 0.0000 (  4016 PWs)   bands (ev):

   -11.1156 -10.3802  -7.5527  -6.8330  -5.8951  -5.2392  -5.0939  -4.3954
    -3.1680  -1.8824

     the Fermi energy is    -4.7586 ev

!    total energy              =     -49.51706486 Ry
     Harris-Foulkes estimate   =     -49.51706460 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -319.72736441 Ry
     hartree contribution      =     160.19902559 Ry
     xc contribution           =     -39.21281574 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00029162 Ry
     pot.stat. contrib. (-muN) =      -0.00773435 Ry

     convergence has been achieved in  10 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000002    0.00000011    0.00000777
     atom    2 type  1   force =    -0.00000002    0.00000002    0.00000805
     atom    3 type  1   force =     0.00000003   -0.00000012    0.00000797
     atom    4 type  1   force =    -0.00000004   -0.00000001    0.00000775

     Total force =     0.000016     Total SCF correction =     0.000085
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =    0.000411 Ry


     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -49.5170648647 Ry

     FCP Optimisation : converged ( criteria force <  1.0E-03 )
     FCP Optimisation : tot_charge =    0.022114

Begin final coordinates

ATOMIC_POSITIONS (angstrom)
Al       0.000000000   0.000000000   0.000000000
Al       2.863450038   0.000000000   0.000000000
Al       0.000000000   2.863450038   0.000000000
Al       2.863450038   2.863450038   0.000000000
End final coordinates



     Writing output data file Al001_bc3_vm05.save

     init_run     :      0.53s CPU      0.63s WALL (       1 calls)
     electrons    :     58.51s CPU     67.61s WALL (       6 calls)
     update_pot   :      0.50s CPU      0.54s WALL (       5 calls)
     forces       :      0.83s CPU      1.35s WALL (       6 calls)

     Called by init_run:
     wfcinit      :      0.40s CPU      0.45s WALL (       1 calls)
     potinit      :      0.04s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :     50.10s CPU     57.00s WALL (      83 calls)
     sum_band     :      6.57s CPU      8.19s WALL (      83 calls)
     v_of_rho     :      1.30s CPU      1.79s WALL (      83 calls)
     newd         :      0.35s CPU      0.40s WALL (      83 calls)
     mix_rho      :      0.21s CPU      0.23s WALL (      83 calls)

     Called by c_bands:
     init_us_2    :      0.65s CPU      1.02s WALL (    3114 calls)
     cegterg      :     49.22s CPU     55.89s WALL (    1494 calls)

     Called by sum_band:
     sum_band:bec :      0.03s CPU      0.12s WALL (    1494 calls)
     addusdens    :      0.35s CPU      0.38s WALL (      83 calls)

     Called by *egterg:
     h_psi        :     37.15s CPU     45.49s WALL (    8376 calls)
     s_psi        :      1.20s CPU      0.74s WALL (    8376 calls)
     g_psi        :      0.22s CPU      0.26s WALL (    6864 calls)
     cdiaghg      :      2.10s CPU      2.20s WALL (    8160 calls)

     Called by h_psi:
     h_psi:pot    :     36.87s CPU     45.16s WALL (    8376 calls)
     h_psi:calbec :      1.43s CPU      1.46s WALL (    8376 calls)
     vloc_psi     :     34.16s CPU     42.68s WALL (    8376 calls)
     add_vuspsi   :      1.26s CPU      0.98s WALL (    8376 calls)

     General routines
     calbec       :      1.94s CPU      1.98s WALL (   10302 calls)
     fft          :      0.83s CPU      0.92s WALL (    1174 calls)
     fftw         :     36.04s CPU     44.34s WALL (  110698 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines
     fft_scatter  :     12.73s CPU     13.18s WALL (  111872 calls)

     PWSCF        :  1m 0.58s CPU     1m10.43s WALL


   This run was terminated on:  23:10: 0  21Aug2017            

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