
     Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 7:31 

     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              =   -3.7526 eV
                                      =   -0.2758 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        0.5 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        2.6 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        3.1 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        3.7 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        5.5 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        6.4 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        7.2 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        7.7 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 =    0.036673 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_vp05.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   12.01507

     total cpu time spent up to now is        8.1 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
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  2 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  2.19E-10,  avg # of iterations = 18.2

     total cpu time spent up to now is       11.1 secs

     total energy              =     -49.51640506 Ry
     Harris-Foulkes estimate   =     -49.91064438 Ry
     estimated scf accuracy    <       0.00000358 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations = 11.9

     total cpu time spent up to now is       12.6 secs

     total energy              =     -49.51711739 Ry
     Harris-Foulkes estimate   =     -49.51712672 Ry
     estimated scf accuracy    <       0.00055597 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       13.2 secs

     total energy              =     -49.51697394 Ry
     Harris-Foulkes estimate   =     -49.51711463 Ry
     estimated scf accuracy    <       0.00053620 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  8.3

     total cpu time spent up to now is       14.2 secs

     total energy              =     -49.51700231 Ry
     Harris-Foulkes estimate   =     -49.51695739 Ry
     estimated scf accuracy    <       0.00010541 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  6.2

     total cpu time spent up to now is       15.1 secs

     total energy              =     -49.51685520 Ry
     Harris-Foulkes estimate   =     -49.51704141 Ry
     estimated scf accuracy    <       0.00033204 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations = 11.9

     total cpu time spent up to now is       16.5 secs

     total energy              =     -49.51689728 Ry
     Harris-Foulkes estimate   =     -49.51686449 Ry
     estimated scf accuracy    <       0.00005580 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  6.4

     total cpu time spent up to now is       17.4 secs

     total energy              =     -49.51679264 Ry
     Harris-Foulkes estimate   =     -49.51687405 Ry
     estimated scf accuracy    <       0.00019867 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  7.6

     total cpu time spent up to now is       18.4 secs

     total energy              =     -49.51685924 Ry
     Harris-Foulkes estimate   =     -49.51686693 Ry
     estimated scf accuracy    <       0.00001433 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  3.8

     total cpu time spent up to now is       19.1 secs

     total energy              =     -49.51686739 Ry
     Harris-Foulkes estimate   =     -49.51687234 Ry
     estimated scf accuracy    <       0.00000392 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  4.4

     total cpu time spent up to now is       19.8 secs

     total energy              =     -49.51687993 Ry
     Harris-Foulkes estimate   =     -49.51687975 Ry
     estimated scf accuracy    <       0.00000098 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.17E-09,  avg # of iterations =  2.6

     total cpu time spent up to now is       20.4 secs

     total energy              =     -49.51687790 Ry
     Harris-Foulkes estimate   =     -49.51687767 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.13E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is       21.1 secs

     total energy              =     -49.51687735 Ry
     Harris-Foulkes estimate   =     -49.51687728 Ry
     estimated scf accuracy    <       0.00000036 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.96E-09,  avg # of iterations =  1.6

     total cpu time spent up to now is       21.6 secs

     total energy              =     -49.51687720 Ry
     Harris-Foulkes estimate   =     -49.51687734 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration # 14     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.69E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       22.1 secs

     total energy              =     -49.51687732 Ry
     Harris-Foulkes estimate   =     -49.51687731 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration # 15     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.69E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       22.6 secs

     total energy              =     -49.51687677 Ry
     Harris-Foulkes estimate   =     -49.51687665 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 16     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.21E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       23.2 secs

     total energy              =     -49.51687661 Ry
     Harris-Foulkes estimate   =     -49.51687666 Ry
     estimated scf accuracy    <       0.00000026 Ry

     iteration # 17     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       23.7 secs

     total energy              =     -49.51687670 Ry
     Harris-Foulkes estimate   =     -49.51687665 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 18     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  2.4

     total cpu time spent up to now is       24.2 secs

     total energy              =     -49.51687565 Ry
     Harris-Foulkes estimate   =     -49.51687565 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 19     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  8.5

     total cpu time spent up to now is       25.4 secs

     total energy              =     -49.51687510 Ry
     Harris-Foulkes estimate   =     -49.51687507 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 20     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.8

     total cpu time spent up to now is       25.9 secs

     total energy              =     -49.51687567 Ry
     Harris-Foulkes estimate   =     -49.51687566 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 21     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.5

     total cpu time spent up to now is       26.5 secs

     total energy              =     -49.51687518 Ry
     Harris-Foulkes estimate   =     -49.51687501 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 22     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  6.3

     total cpu time spent up to now is       27.3 secs

     total energy              =     -49.51687712 Ry
     Harris-Foulkes estimate   =     -49.51687685 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 23     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       27.9 secs

     total energy              =     -49.51687756 Ry
     Harris-Foulkes estimate   =     -49.51687740 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 24     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       28.4 secs

     total energy              =     -49.51687751 Ry
     Harris-Foulkes estimate   =     -49.51687756 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 25     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       28.9 secs

     total energy              =     -49.51687735 Ry
     Harris-Foulkes estimate   =     -49.51687737 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 26     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       29.4 secs

     total energy              =     -49.51687736 Ry
     Harris-Foulkes estimate   =     -49.51687737 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 27     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       30.0 secs

     total energy              =     -49.51687715 Ry
     Harris-Foulkes estimate   =     -49.51687720 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 28     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.99E-11,  avg # of iterations =  2.8

     total cpu time spent up to now is       30.6 secs

     End of self-consistent calculation

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

   -11.0077  -7.4321  -7.4321  -5.7235  -5.7235  -4.9783  -3.9461  -3.0728
    -1.7806  -1.7409

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

   -10.7595  -8.5647  -7.1879  -5.4958  -5.0452  -4.7406  -4.1520  -3.5916
    -2.6723  -1.5100

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

   -10.2653  -9.5298  -6.7022  -5.9825  -5.0443  -4.3882  -4.2679  -3.5688
    -2.3171  -1.0517

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

   -10.2653  -9.5298  -6.7022  -5.9825  -5.0443  -4.3882  -4.2679  -3.5688
    -2.3171  -1.0517

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

   -10.7595  -8.5647  -7.1879  -5.4958  -5.0452  -4.7406  -4.1520  -3.5916
    -2.6723  -1.5100

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

   -11.0077  -7.4321  -7.4321  -5.7235  -5.7235  -4.9783  -3.9461  -3.0728
    -1.7806  -1.7409

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

   -10.7595  -8.5647  -7.1879  -5.4958  -5.0452  -4.7406  -4.1520  -3.5916
    -2.6723  -1.5100

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

   -10.5118  -8.3203  -8.3203  -6.1657  -4.5031  -3.9299  -3.9299  -2.6161
    -2.4382  -2.4382

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

   -10.0181  -9.2838  -7.8339  -7.1118  -4.0312  -3.4998  -3.3330  -2.9171
    -2.1174  -1.9723

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

   -10.0181  -9.2838  -7.8339  -7.1118  -4.0312  -3.4998  -3.3330  -2.9172
    -2.1174  -1.9723

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

   -10.5118  -8.3203  -8.3203  -6.1657  -4.5031  -3.9299  -3.9299  -2.6161
    -2.4382  -2.4382

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

   -10.7595  -8.5647  -7.1879  -5.4958  -5.0452  -4.7406  -4.1520  -3.5916
    -2.6723  -1.5100

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

   -10.2653  -9.5298  -6.7022  -5.9825  -5.0443  -4.3882  -4.2679  -3.5688
    -2.3171  -1.0517

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

   -10.0181  -9.2838  -7.8339  -7.1118  -4.0312  -3.4998  -3.3330  -2.9171
    -2.1174  -1.9723

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

    -9.5261  -8.7943  -8.7943  -8.0663  -3.5601  -2.8639  -2.8639  -2.1701
    -1.7692  -1.7049

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

    -9.5261  -8.7943  -8.7943  -8.0663  -3.5601  -2.8639  -2.8639  -2.1699
    -1.7692  -1.7048

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

   -10.0181  -9.2838  -7.8339  -7.1118  -4.0312  -3.4998  -3.3330  -2.9172
    -2.1174  -1.9723

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

   -10.2653  -9.5298  -6.7022  -5.9825  -5.0443  -4.3882  -4.2679  -3.5688
    -2.3171  -1.0517

     the Fermi energy is    -3.9060 ev

!    total energy              =     -49.51687658 Ry
     Harris-Foulkes estimate   =     -49.51687658 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.47798162 Ry
     hartree contribution      =     160.95103198 Ry
     xc contribution           =     -39.22618064 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00018918 Ry
     pot.stat. contrib. (-muN) =       0.00432721 Ry

     convergence has been achieved in  28 iterations

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

     atom    1 type  1   force =     0.00000001   -0.00000000    0.00001000
     atom    2 type  1   force =    -0.00000003   -0.00000001    0.00000997
     atom    3 type  1   force =     0.00000000   -0.00000002    0.00000993
     atom    4 type  1   force =     0.00000001    0.00000003    0.00000986

     Total force =     0.000020     Total SCF correction =     0.000035
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =    0.011275 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_vp05.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   12.01507, renormalised to   12.01971

     total cpu time spent up to now is       31.2 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 =  1.71E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       32.1 secs

     total energy              =     -49.51685539 Ry
     Harris-Foulkes estimate   =     -49.63808563 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.73E-10,  avg # of iterations = 17.7

     total cpu time spent up to now is       34.2 secs

     total energy              =     -49.51707593 Ry
     Harris-Foulkes estimate   =     -49.51707555 Ry
     estimated scf accuracy    <       0.00005564 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is       34.7 secs

     total energy              =     -49.51707957 Ry
     Harris-Foulkes estimate   =     -49.51707644 Ry
     estimated scf accuracy    <       0.00005663 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  8.4

     total cpu time spent up to now is       35.8 secs

     total energy              =     -49.51708246 Ry
     Harris-Foulkes estimate   =     -49.51708456 Ry
     estimated scf accuracy    <       0.00007228 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  5.2

     total cpu time spent up to now is       36.7 secs

     total energy              =     -49.51707403 Ry
     Harris-Foulkes estimate   =     -49.51708117 Ry
     estimated scf accuracy    <       0.00006493 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations = 13.1

     total cpu time spent up to now is       38.2 secs

     total energy              =     -49.51705906 Ry
     Harris-Foulkes estimate   =     -49.51705958 Ry
     estimated scf accuracy    <       0.00003369 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  5.0

     total cpu time spent up to now is       39.0 secs

     total energy              =     -49.51705749 Ry
     Harris-Foulkes estimate   =     -49.51705760 Ry
     estimated scf accuracy    <       0.00003083 Ry

     iteration #  8     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       39.5 secs

     total energy              =     -49.51705715 Ry
     Harris-Foulkes estimate   =     -49.51705716 Ry
     estimated scf accuracy    <       0.00003051 Ry

     iteration #  9     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       40.0 secs

     total energy              =     -49.51705694 Ry
     Harris-Foulkes estimate   =     -49.51705711 Ry
     estimated scf accuracy    <       0.00003046 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  1.2

     total cpu time spent up to now is       40.5 secs

     total energy              =     -49.51704320 Ry
     Harris-Foulkes estimate   =     -49.51705661 Ry
     estimated scf accuracy    <       0.00003001 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     ethr =  1.73E-10,  avg # of iterations = 17.4

     total cpu time spent up to now is       42.5 secs

     total energy              =     -49.51700558 Ry
     Harris-Foulkes estimate   =     -49.51700573 Ry
     estimated scf accuracy    <       0.00000425 Ry

     iteration # 12     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       43.0 secs

     total energy              =     -49.51700591 Ry
     Harris-Foulkes estimate   =     -49.51700642 Ry
     estimated scf accuracy    <       0.00000421 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  4.9

     total cpu time spent up to now is       43.8 secs

     total energy              =     -49.51700813 Ry
     Harris-Foulkes estimate   =     -49.51700816 Ry
     estimated scf accuracy    <       0.00000282 Ry

     iteration # 14     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       44.3 secs

     total energy              =     -49.51700824 Ry
     Harris-Foulkes estimate   =     -49.51700870 Ry
     estimated scf accuracy    <       0.00000255 Ry

     iteration # 15     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  4.6

     total cpu time spent up to now is       45.0 secs

     total energy              =     -49.51700928 Ry
     Harris-Foulkes estimate   =     -49.51700951 Ry
     estimated scf accuracy    <       0.00000213 Ry

     iteration # 16     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  4.6

     total cpu time spent up to now is       45.9 secs

     total energy              =     -49.51700931 Ry
     Harris-Foulkes estimate   =     -49.51701061 Ry
     estimated scf accuracy    <       0.00000138 Ry

     iteration # 17     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations = 10.4

     total cpu time spent up to now is       47.1 secs

     total energy              =     -49.51701814 Ry
     Harris-Foulkes estimate   =     -49.51701805 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 18     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       47.6 secs

     total energy              =     -49.51701857 Ry
     Harris-Foulkes estimate   =     -49.51701852 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 19     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       48.1 secs

     total energy              =     -49.51701801 Ry
     Harris-Foulkes estimate   =     -49.51701799 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 20     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  5.1

     total cpu time spent up to now is       48.9 secs

     total energy              =     -49.51701548 Ry
     Harris-Foulkes estimate   =     -49.51701529 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 21     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  6.2

     total cpu time spent up to now is       49.8 secs

     total energy              =     -49.51701765 Ry
     Harris-Foulkes estimate   =     -49.51701773 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 22     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  5.3

     total cpu time spent up to now is       50.6 secs

     total energy              =     -49.51701557 Ry
     Harris-Foulkes estimate   =     -49.51701561 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 23     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       51.1 secs

     total energy              =     -49.51701527 Ry
     Harris-Foulkes estimate   =     -49.51701545 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration # 24     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-10,  avg # of iterations =  2.9

     total cpu time spent up to now is       51.7 secs

     End of self-consistent calculation

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

   -10.9029  -7.3273  -7.3273  -5.6187  -5.6187  -4.8766  -3.8412  -2.9678
    -1.6759  -1.6386

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

   -10.6547  -8.4599  -7.0831  -5.3909  -4.9404  -4.6389  -4.0471  -3.4867
    -2.5703  -1.4077

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

   -10.1605  -9.4250  -6.5974  -5.8777  -4.9394  -4.2834  -4.1662  -3.4670
    -2.2122  -0.9493

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

   -10.1605  -9.4250  -6.5974  -5.8777  -4.9394  -4.2834  -4.1662  -3.4670
    -2.2122  -0.9493

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

   -10.6547  -8.4599  -7.0831  -5.3909  -4.9404  -4.6389  -4.0471  -3.4867
    -2.5703  -1.4077

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

   -10.9029  -7.3273  -7.3273  -5.6187  -5.6187  -4.8766  -3.8412  -2.9678
    -1.6759  -1.6386

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

   -10.6547  -8.4599  -7.0831  -5.3909  -4.9404  -4.6389  -4.0471  -3.4867
    -2.5703  -1.4077

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

   -10.4070  -8.2155  -8.2155  -6.0609  -4.4014  -3.8251  -3.8251  -2.5111
    -2.3362  -2.3362

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

    -9.9134  -9.1790  -7.7291  -7.0070  -3.9295  -3.3949  -3.2312  -2.8123
    -2.0125  -1.8703

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

    -9.9134  -9.1790  -7.7291  -7.0070  -3.9295  -3.3949  -3.2312  -2.8123
    -2.0125  -1.8703

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

   -10.4070  -8.2155  -8.2155  -6.0609  -4.4014  -3.8251  -3.8251  -2.5111
    -2.3362  -2.3362

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

   -10.6547  -8.4599  -7.0831  -5.3909  -4.9404  -4.6389  -4.0471  -3.4867
    -2.5703  -1.4077

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

   -10.1605  -9.4250  -6.5974  -5.8777  -4.9394  -4.2834  -4.1662  -3.4670
    -2.2122  -0.9493

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

    -9.9134  -9.1790  -7.7291  -7.0070  -3.9295  -3.3949  -3.2312  -2.8123
    -2.0125  -1.8703

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

    -9.4213  -8.6895  -8.6895  -7.9615  -3.4583  -2.7620  -2.7620  -2.0682
    -1.6643  -1.5999

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

    -9.4213  -8.6895  -8.6895  -7.9615  -3.4583  -2.7620  -2.7620  -2.0680
    -1.6643  -1.5998

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

    -9.9134  -9.1790  -7.7291  -7.0070  -3.9295  -3.3949  -3.2312  -2.8123
    -2.0125  -1.8703

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

   -10.1605  -9.4250  -6.5974  -5.8777  -4.9394  -4.2834  -4.1662  -3.4670
    -2.2122  -0.9493

     the Fermi energy is    -3.8009 ev

!    total energy              =     -49.51701662 Ry
     Harris-Foulkes estimate   =     -49.51701651 Ry
     estimated scf accuracy    <          7.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.57136621 Ry
     hartree contribution      =     161.04473285 Ry
     xc contribution           =     -39.22782481 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00017949 Ry
     pot.stat. contrib. (-muN) =       0.00550537 Ry

     convergence has been achieved in  24 iterations

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

     atom    1 type  1   force =    -0.00000003   -0.00000011   -0.00000192
     atom    2 type  1   force =     0.00000001   -0.00000007   -0.00000209
     atom    3 type  1   force =    -0.00000011    0.00000011   -0.00000203
     atom    4 type  1   force =     0.00000012    0.00000008   -0.00000186

     Total force =     0.000004     Total SCF correction =     0.000149
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =    0.003552 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_vp05.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   12.01971, renormalised to   12.02117

     total cpu time spent up to now is       52.2 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 =  3.49E-10,  avg # of iterations =  5.3

     total cpu time spent up to now is       53.5 secs

     total energy              =     -49.51701754 Ry
     Harris-Foulkes estimate   =     -49.55521555 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  7.8

     total cpu time spent up to now is       54.6 secs

     total energy              =     -49.51708471 Ry
     Harris-Foulkes estimate   =     -49.51708406 Ry
     estimated scf accuracy    <       0.00000448 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  4.9

     total cpu time spent up to now is       55.4 secs

     total energy              =     -49.51708815 Ry
     Harris-Foulkes estimate   =     -49.51708871 Ry
     estimated scf accuracy    <       0.00000820 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       55.9 secs

     total energy              =     -49.51708522 Ry
     Harris-Foulkes estimate   =     -49.51708552 Ry
     estimated scf accuracy    <       0.00000688 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       56.4 secs

     total energy              =     -49.51708339 Ry
     Harris-Foulkes estimate   =     -49.51708347 Ry
     estimated scf accuracy    <       0.00000603 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  3.9

     total cpu time spent up to now is       57.0 secs

     total energy              =     -49.51708168 Ry
     Harris-Foulkes estimate   =     -49.51708159 Ry
     estimated scf accuracy    <       0.00000463 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       57.5 secs

     total energy              =     -49.51708292 Ry
     Harris-Foulkes estimate   =     -49.51708286 Ry
     estimated scf accuracy    <       0.00000504 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       58.0 secs

     total energy              =     -49.51708402 Ry
     Harris-Foulkes estimate   =     -49.51708423 Ry
     estimated scf accuracy    <       0.00000551 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  2.8

     total cpu time spent up to now is       58.7 secs

     total energy              =     -49.51708059 Ry
     Harris-Foulkes estimate   =     -49.51708052 Ry
     estimated scf accuracy    <       0.00000331 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       59.2 secs

     total energy              =     -49.51708018 Ry
     Harris-Foulkes estimate   =     -49.51707969 Ry
     estimated scf accuracy    <       0.00000306 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  8.8

     total cpu time spent up to now is       60.2 secs

     total energy              =     -49.51706123 Ry
     Harris-Foulkes estimate   =     -49.51706105 Ry
     estimated scf accuracy    <       0.00000242 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       60.8 secs

     total energy              =     -49.51706040 Ry
     Harris-Foulkes estimate   =     -49.51706060 Ry
     estimated scf accuracy    <       0.00000252 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       61.3 secs

     total energy              =     -49.51706070 Ry
     Harris-Foulkes estimate   =     -49.51706175 Ry
     estimated scf accuracy    <       0.00000202 Ry

     iteration # 14     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-09,  avg # of iterations =  5.8

     total cpu time spent up to now is       62.1 secs

     total energy              =     -49.51706758 Ry
     Harris-Foulkes estimate   =     -49.51706865 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 15     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  7.6

     total cpu time spent up to now is       63.1 secs

     total energy              =     -49.51706140 Ry
     Harris-Foulkes estimate   =     -49.51706168 Ry
     estimated scf accuracy    <       0.00000213 Ry

     iteration # 16     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       63.6 secs

     total energy              =     -49.51706062 Ry
     Harris-Foulkes estimate   =     -49.51706233 Ry
     estimated scf accuracy    <       0.00000181 Ry

     iteration # 17     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  4.4

     total cpu time spent up to now is       64.4 secs

     total energy              =     -49.51706587 Ry
     Harris-Foulkes estimate   =     -49.51706580 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 18     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       64.9 secs

     total energy              =     -49.51706479 Ry
     Harris-Foulkes estimate   =     -49.51706542 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 19     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  4.6

     total cpu time spent up to now is       65.7 secs

     total energy              =     -49.51707097 Ry
     Harris-Foulkes estimate   =     -49.51707047 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration # 20     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       66.3 secs

     total energy              =     -49.51706963 Ry
     Harris-Foulkes estimate   =     -49.51706940 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 21     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.05E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       66.8 secs

     total energy              =     -49.51706830 Ry
     Harris-Foulkes estimate   =     -49.51706848 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 22     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.71E-10,  avg # of iterations =  5.1

     total cpu time spent up to now is       67.7 secs

     total energy              =     -49.51706757 Ry
     Harris-Foulkes estimate   =     -49.51706740 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 23     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       68.2 secs

     total energy              =     -49.51706762 Ry
     Harris-Foulkes estimate   =     -49.51706750 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 24     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.95E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       68.7 secs

     total energy              =     -49.51706771 Ry
     Harris-Foulkes estimate   =     -49.51706772 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 25     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.57E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       69.2 secs

     End of self-consistent calculation

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

   -10.8698  -7.2942  -7.2942  -5.5856  -5.5856  -4.8446  -3.8081  -2.9347
    -1.6429  -1.6064

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

   -10.6217  -8.4268  -7.0500  -5.3578  -4.9073  -4.6068  -4.0140  -3.4536
    -2.5381  -1.3754

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

   -10.1274  -9.3919  -6.5643  -5.8446  -4.9063  -4.2503  -4.1341  -3.4348
    -2.1791  -0.9170

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

   -10.1274  -9.3919  -6.5643  -5.8446  -4.9063  -4.2503  -4.1341  -3.4348
    -2.1791  -0.9170

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

   -10.6217  -8.4268  -7.0500  -5.3578  -4.9073  -4.6068  -4.0140  -3.4536
    -2.5381  -1.3754

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

   -10.8698  -7.2942  -7.2942  -5.5856  -5.5856  -4.8446  -3.8081  -2.9347
    -1.6429  -1.6064

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

   -10.6217  -8.4268  -7.0500  -5.3578  -4.9073  -4.6068  -4.0140  -3.4536
    -2.5381  -1.3754

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

   -10.3739  -8.1825  -8.1825  -6.0278  -4.3693  -3.7920  -3.7920  -2.4780
    -2.3041  -2.3041

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

    -9.8803  -9.1459  -7.6960  -6.9739  -3.8973  -3.3618  -3.1991  -2.7792
    -1.9794  -1.8381

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

    -9.8803  -9.1459  -7.6960  -6.9739  -3.8973  -3.3618  -3.1991  -2.7792
    -1.9794  -1.8381

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

   -10.3739  -8.1825  -8.1825  -6.0278  -4.3693  -3.7920  -3.7920  -2.4780
    -2.3041  -2.3041

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

   -10.6217  -8.4268  -7.0500  -5.3578  -4.9073  -4.6068  -4.0140  -3.4536
    -2.5381  -1.3754

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

   -10.1274  -9.3919  -6.5643  -5.8446  -4.9063  -4.2503  -4.1341  -3.4348
    -2.1791  -0.9170

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

    -9.8803  -9.1459  -7.6960  -6.9739  -3.8973  -3.3618  -3.1991  -2.7792
    -1.9794  -1.8381

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

    -9.3882  -8.6564  -8.6564  -7.9284  -3.4262  -2.7298  -2.7298  -2.0360
    -1.6312  -1.5667

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

    -9.3882  -8.6564  -8.6564  -7.9284  -3.4262  -2.7298  -2.7298  -2.0359
    -1.6312  -1.5667

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

    -9.8803  -9.1459  -7.6960  -6.9739  -3.8973  -3.3618  -3.1991  -2.7792
    -1.9794  -1.8381

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

   -10.1274  -9.3919  -6.5643  -5.8446  -4.9063  -4.2503  -4.1341  -3.4348
    -2.1791  -0.9170

     the Fermi energy is    -3.7677 ev

!    total energy              =     -49.51706846 Ry
     Harris-Foulkes estimate   =     -49.51706824 Ry
     estimated scf accuracy    <          7.2E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.60031553 Ry
     hartree contribution      =     161.07378284 Ry
     xc contribution           =     -39.22833651 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00017657 Ry
     pot.stat. contrib. (-muN) =       0.00586165 Ry

     convergence has been achieved in  25 iterations

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

     atom    1 type  1   force =    -0.00000001    0.00000004    0.00000146
     atom    2 type  1   force =     0.00000001    0.00000000    0.00000147
     atom    3 type  1   force =    -0.00000004   -0.00000005    0.00000144
     atom    4 type  1   force =     0.00000004    0.00000000    0.00000163

     Total force =     0.000003     Total SCF correction =     0.000139
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =    0.001115 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_vp05.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   12.02117, renormalised to   12.02163

     total cpu time spent up to now is       69.6 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 =  3.13E-10,  avg # of iterations =  3.7

     total cpu time spent up to now is       70.9 secs

     total energy              =     -49.51707036 Ry
     Harris-Foulkes estimate   =     -49.52905681 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  2     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  3.8

     total cpu time spent up to now is       71.5 secs

     total energy              =     -49.51708998 Ry
     Harris-Foulkes estimate   =     -49.51708986 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  3     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  5.3

     total cpu time spent up to now is       72.3 secs

     total energy              =     -49.51709342 Ry
     Harris-Foulkes estimate   =     -49.51709379 Ry
     estimated scf accuracy    <       0.00000144 Ry

     iteration #  4     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  3.9

     total cpu time spent up to now is       73.0 secs

     total energy              =     -49.51708943 Ry
     Harris-Foulkes estimate   =     -49.51708943 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  5     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       73.5 secs

     total energy              =     -49.51708950 Ry
     Harris-Foulkes estimate   =     -49.51708950 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  6     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       74.0 secs

     total energy              =     -49.51708883 Ry
     Harris-Foulkes estimate   =     -49.51708883 Ry
     estimated scf accuracy    <       0.00000037 Ry

     iteration #  7     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       74.5 secs

     total energy              =     -49.51708910 Ry
     Harris-Foulkes estimate   =     -49.51708907 Ry
     estimated scf accuracy    <       0.00000039 Ry

     iteration #  8     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       75.1 secs

     total energy              =     -49.51708897 Ry
     Harris-Foulkes estimate   =     -49.51708921 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  9     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       75.6 secs

     total energy              =     -49.51708718 Ry
     Harris-Foulkes estimate   =     -49.51708718 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration # 10     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       76.1 secs

     total energy              =     -49.51708728 Ry
     Harris-Foulkes estimate   =     -49.51708743 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration # 11     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.18E-09,  avg # of iterations =  3.7

     total cpu time spent up to now is       76.8 secs

     total energy              =     -49.51708539 Ry
     Harris-Foulkes estimate   =     -49.51708483 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 12     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  5.4

     total cpu time spent up to now is       77.5 secs

     total energy              =     -49.51708382 Ry
     Harris-Foulkes estimate   =     -49.51708379 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 13     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       78.1 secs

     total energy              =     -49.51708429 Ry
     Harris-Foulkes estimate   =     -49.51708422 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 14     ecut=    20.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.55E-10,  avg # of iterations =  3.7

     total cpu time spent up to now is       78.7 secs

     End of self-consistent calculation

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

   -10.8589  -7.2833  -7.2833  -5.5747  -5.5747  -4.8340  -3.7972  -2.9237
    -1.6320  -1.5957

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

   -10.6107  -8.4159  -7.0391  -5.3469  -4.8964  -4.5962  -4.0031  -3.4427
    -2.5275  -1.3647

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

   -10.1165  -9.3810  -6.5534  -5.8336  -4.8954  -4.2394  -4.1235  -3.4242
    -2.1682  -0.9063

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

   -10.1165  -9.3810  -6.5534  -5.8336  -4.8954  -4.2394  -4.1235  -3.4242
    -2.1682  -0.9063

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

   -10.6107  -8.4159  -7.0391  -5.3469  -4.8964  -4.5962  -4.0031  -3.4427
    -2.5275  -1.3647

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

   -10.8589  -7.2833  -7.2833  -5.5747  -5.5747  -4.8340  -3.7972  -2.9237
    -1.6320  -1.5957

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

   -10.6107  -8.4159  -7.0391  -5.3469  -4.8964  -4.5962  -4.0031  -3.4427
    -2.5275  -1.3647

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

   -10.3630  -8.1716  -8.1716  -6.0169  -4.3587  -3.7810  -3.7810  -2.4671
    -2.2934  -2.2934

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

    -9.8694  -9.1350  -7.6851  -6.9630  -3.8867  -3.3509  -3.1885  -2.7682
    -1.9685  -1.8275

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

    -9.8694  -9.1350  -7.6851  -6.9630  -3.8867  -3.3509  -3.1885  -2.7682
    -1.9685  -1.8275

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

   -10.3630  -8.1716  -8.1716  -6.0169  -4.3587  -3.7810  -3.7810  -2.4671
    -2.2934  -2.2934

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

   -10.6107  -8.4159  -7.0391  -5.3469  -4.8964  -4.5962  -4.0031  -3.4427
    -2.5275  -1.3647

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

   -10.1165  -9.3810  -6.5534  -5.8336  -4.8954  -4.2394  -4.1235  -3.4242
    -2.1682  -0.9063

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

    -9.8694  -9.1350  -7.6851  -6.9630  -3.8867  -3.3509  -3.1885  -2.7682
    -1.9685  -1.8275

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

    -9.3773  -8.6455  -8.6455  -7.9175  -3.4156  -2.7192  -2.7192  -2.0254
    -1.6203  -1.5558

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

    -9.3773  -8.6455  -8.6455  -7.9175  -3.4156  -2.7192  -2.7192  -2.0253
    -1.6203  -1.5558

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

    -9.8694  -9.1350  -7.6851  -6.9630  -3.8867  -3.3509  -3.1885  -2.7682
    -1.9685  -1.8275

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

   -10.1165  -9.3810  -6.5534  -5.8336  -4.8954  -4.2394  -4.1235  -3.4242
    -2.1682  -0.9063

     the Fermi energy is    -3.7568 ev

!    total energy              =     -49.51708606 Ry
     Harris-Foulkes estimate   =     -49.51708610 Ry
     estimated scf accuracy    <          3.7E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -320.60874283 Ry
     hartree contribution      =     161.08225287 Ry
     xc contribution           =     -39.22850725 Ry
     ewald contribution        =     149.23211567 Ry
     smearing contrib. (-TS)   =      -0.00017567 Ry
     pot.stat. contrib. (-muN) =       0.00597114 Ry

     convergence has been achieved in  14 iterations

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

     atom    1 type  1   force =     0.00000008   -0.00000068    0.00000195
     atom    2 type  1   force =    -0.00000008   -0.00000032    0.00000181
     atom    3 type  1   force =     0.00000017    0.00000073    0.00000203
     atom    4 type  1   force =    -0.00000017    0.00000027    0.00000210

     Total force =     0.000004     Total SCF correction =     0.000010
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     FCP Optimisation: Force acting on FCP =    0.000311 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   =     -49.5170860599 Ry

     FCP Optimisation : converged ( criteria force <  1.0E-03 )
     FCP Optimisation : tot_charge =   -0.021625

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_vp05.save

     init_run     :      0.42s CPU      0.44s WALL (       1 calls)
     electrons    :     66.57s CPU     76.55s WALL (       5 calls)
     update_pot   :      0.41s CPU      0.49s WALL (       4 calls)
     forces       :      0.68s CPU      1.12s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.28s CPU      0.30s WALL (       1 calls)
     potinit      :      0.04s CPU      0.05s WALL (       1 calls)

     Called by electrons:
     c_bands      :     55.99s CPU     63.38s WALL (     103 calls)
     sum_band     :      8.18s CPU     10.07s WALL (     103 calls)
     v_of_rho     :      1.65s CPU      2.24s WALL (     103 calls)
     newd         :      0.45s CPU      0.46s WALL (     103 calls)
     mix_rho      :      0.29s CPU      0.31s WALL (     103 calls)

     Called by c_bands:
     init_us_2    :      0.81s CPU      1.24s WALL (    3816 calls)
     cegterg      :     54.90s CPU     62.01s WALL (    1854 calls)

     Called by sum_band:
     sum_band:bec :      0.04s CPU      0.15s WALL (    1854 calls)
     addusdens    :      0.44s CPU      0.47s WALL (     103 calls)

     Called by *egterg:
     h_psi        :     41.71s CPU     50.58s WALL (    8953 calls)
     s_psi        :      1.37s CPU      0.84s WALL (    8953 calls)
     g_psi        :      0.25s CPU      0.28s WALL (    7081 calls)
     cdiaghg      :      2.20s CPU      2.29s WALL (    8773 calls)

     Called by h_psi:
     h_psi:pot    :     41.39s CPU     50.19s WALL (    8953 calls)
     h_psi:calbec :      1.59s CPU      1.63s WALL (    8953 calls)
     vloc_psi     :     38.34s CPU     47.45s WALL (    8953 calls)
     add_vuspsi   :      1.43s CPU      1.08s WALL (    8953 calls)

     General routines
     calbec       :      2.16s CPU      2.19s WALL (   11167 calls)
     fft          :      0.98s CPU      1.07s WALL (    1418 calls)
     fftw         :     40.90s CPU     49.81s WALL (  127542 calls)
     davcio       :      0.00s CPU      0.00s WALL (      18 calls)

     Parallel routines
     fft_scatter  :     13.67s CPU     14.07s WALL (  128960 calls)

     PWSCF        :  1m 8.26s CPU     1m18.93s WALL


   This run was terminated on:  23: 8:50  21Aug2017            

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