
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 13:37:19 

     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), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          26      26      9                 1670     1670     345
     Max          28      28     10                 1674     1674     368
     Sum         109     109     37                 6689     6689    1411



     bravais-lattice index     =            6
     lattice parameter (alat)  =       5.3033  a.u.
     unit-cell volume          =    1193.2421 (a.u.)^3
     number of atoms/cell      =            7
     number of atomic types    =            1
     number of electrons       =        21.00
     number of Kohn-Sham states=           15
     kinetic-energy cutoff     =      12.0000  Ry
     charge density cutoff     =      48.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     celldm(1)=   5.303300  celldm(2)=   0.000000  celldm(3)=   8.000000
     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   8.000000 )  

     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  0.125000 )  


     PseudoPot. # 1 for Al read from file:
     /home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
     MD5 check sum: 614279c88ff8d45c90147292d03ed420
     Pseudo is Norm-conserving, Zval =  3.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  171 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00     1.00000     Al( 1.00)

     16 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.5000000   0.5000000  -2.1213200  )
         2           Al  tau(   2) = (   0.0000000   0.0000000  -1.4142130  )
         3           Al  tau(   3) = (   0.5000000   0.5000000  -0.7071070  )
         4           Al  tau(   4) = (   0.0000000   0.0000000   0.0000000  )
         5           Al  tau(   5) = (   0.5000000   0.5000000   0.7071070  )
         6           Al  tau(   6) = (   0.0000000   0.0000000   1.4142130  )
         7           Al  tau(   7) = (   0.5000000   0.5000000   2.1213200  )

     number of k points=     3  Marzari-Vanderbilt smearing, width (Ry)=  0.0500
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.1250000   0.1250000   0.0000000), wk =   0.5000000
        k(    2) = (   0.1250000   0.3750000   0.0000000), wk =   1.0000000
        k(    3) = (   0.3750000   0.3750000   0.0000000), wk =   0.5000000

     Dense  grid:     6689 G-vectors     FFT dimensions: (  12,  12,  96)

     Estimated max dynamical RAM per process >       1.49Mb

     Estimated total allocated dynamical RAM >       5.98Mb

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000275

     starting charge   20.98560, renormalised to   21.00000

     negative rho (up, down):  2.756E-04 0.000E+00
     Starting wfc are   28 randomized atomic wfcs

     total cpu time spent up to now is        0.0 secs

     per-process dynamical memory:     4.5 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.866E-04 0.000E+00

     total cpu time spent up to now is        0.1 secs

     total energy              =     -28.84512730 Ry
     Harris-Foulkes estimate   =     -29.29323254 Ry
     estimated scf accuracy    <       0.94247118 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.49E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.2 secs

     total energy              =     -27.65460988 Ry
     Harris-Foulkes estimate   =     -30.56928159 Ry
     estimated scf accuracy    <      40.09070778 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.49E-03,  avg # of iterations =  4.7

     total cpu time spent up to now is        0.2 secs

     total energy              =     -29.21377313 Ry
     Harris-Foulkes estimate   =     -29.23682916 Ry
     estimated scf accuracy    <       0.23043789 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.10E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.2 secs

     total energy              =     -29.21650979 Ry
     Harris-Foulkes estimate   =     -29.22422492 Ry
     estimated scf accuracy    <       0.04247153 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-04,  avg # of iterations =  4.3

     total cpu time spent up to now is        0.3 secs

     total energy              =     -29.21992992 Ry
     Harris-Foulkes estimate   =     -29.22073559 Ry
     estimated scf accuracy    <       0.00581760 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.77E-05,  avg # of iterations =  2.7

     total cpu time spent up to now is        0.3 secs

     total energy              =     -29.22035312 Ry
     Harris-Foulkes estimate   =     -29.22039587 Ry
     estimated scf accuracy    <       0.00087398 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.16E-06,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.3 secs

     total energy              =     -29.22038683 Ry
     Harris-Foulkes estimate   =     -29.22040227 Ry
     estimated scf accuracy    <       0.00010693 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.09E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is        0.4 secs

     total energy              =     -29.22039024 Ry
     Harris-Foulkes estimate   =     -29.22039673 Ry
     estimated scf accuracy    <       0.00003435 Ry

     iteration #  9     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.64E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        0.4 secs

     total energy              =     -29.22039416 Ry
     Harris-Foulkes estimate   =     -29.22039720 Ry
     estimated scf accuracy    <       0.00002466 Ry

     iteration # 10     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.17E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1044  -6.5857  -5.7343  -4.5893  -3.1758  -1.4741   0.4979   1.7736
     4.3550   5.4990   5.9649   6.2090   6.7371   7.2069   7.4965

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.7809  -4.2698  -3.4330  -2.3086  -0.9234  -0.2805   0.1934   0.7799
     1.0253   2.1121   2.7054   3.4965   3.8785   5.1462   6.5016

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5133  -2.0138  -1.1921  -0.0887   1.2674   1.3062   1.7687   2.5330
     2.6947   2.7852   3.4203   3.5749   4.1097   4.8836   4.9214

     the Fermi energy is     3.4446 ev

!    total energy              =     -29.22039525 Ry
     Harris-Foulkes estimate   =     -29.22039546 Ry
     estimated scf accuracy    <       0.00000027 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -181.98685523 Ry
     hartree contribution      =      97.71682044 Ry
     xc contribution           =     -11.20535098 Ry
     ewald contribution        =      66.25386160 Ry
     smearing contrib. (-TS)   =       0.00112891 Ry

     convergence has been achieved in  10 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.01018268
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00367850
     atom    3 type  1   force =     0.00000000    0.00000000    0.00512477
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00512477
     atom    6 type  1   force =     0.00000000    0.00000000    0.00367850
     atom    7 type  1   force =     0.00000000    0.00000000   -0.01018268

     Total force =     0.016940     Total SCF correction =     0.000678

     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =     -29.2203952482 Ry

     new trust radius        =       0.0101826806 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.119399935
Al       0.000000000   0.000000000  -1.414906625
Al       0.500000000   0.500000000  -0.706140664
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706140664
Al       0.000000000   0.000000000   1.414906625
Al       0.500000000   0.500000000   2.119399935



     Writing output data file Al.save
     Check: negative starting charge=   -0.000275
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000280

     negative rho (up, down):  6.974E-07 0.000E+00

     total cpu time spent up to now is        0.5 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  8.607E-08 0.000E+00

     total cpu time spent up to now is        0.5 secs

     total energy              =     -29.22062357 Ry
     Harris-Foulkes estimate   =     -29.22067348 Ry
     estimated scf accuracy    <       0.00010359 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.93E-07,  avg # of iterations =  3.3

     negative rho (up, down):  6.669E-08 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -29.22051746 Ry
     Harris-Foulkes estimate   =     -29.22081545 Ry
     estimated scf accuracy    <       0.00394877 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.93E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.150E-08 0.000E+00

     total cpu time spent up to now is        0.6 secs

     total energy              =     -29.22066570 Ry
     Harris-Foulkes estimate   =     -29.22066604 Ry
     estimated scf accuracy    <       0.00000252 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.6 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1077  -6.5890  -5.7473  -4.5949  -3.1707  -1.4707   0.5031   1.7788
     4.3615   5.4955   5.9613   6.2158   6.7218   7.2063   7.5026

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.7843  -4.2731  -3.4460  -2.3144  -0.9187  -0.2838   0.1901   0.7831
     1.0120   2.1058   2.7106   3.5009   3.8826   5.1501   6.5081

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5167  -2.0171  -1.2053  -0.0947   1.2718   1.3028   1.7652   2.5184
     2.6913   2.7860   3.4192   3.5677   4.0982   4.8898   4.9261

     the Fermi energy is     3.4457 ev

!    total energy              =     -29.22066573 Ry
     Harris-Foulkes estimate   =     -29.22066592 Ry
     estimated scf accuracy    <       0.00000050 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.31583352 Ry
     hartree contribution      =      97.87764979 Ry
     xc contribution           =     -11.20794325 Ry
     ewald contribution        =      66.42446158 Ry
     smearing contrib. (-TS)   =       0.00099967 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00939733
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00253416
     atom    3 type  1   force =     0.00000000    0.00000000    0.00435486
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00435486
     atom    6 type  1   force =     0.00000000    0.00000000    0.00253416
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00939733

     Total force =     0.015080     Total SCF correction =     0.000661

     number of scf cycles    =   2
     number of bfgs steps    =   1

     energy   old            =     -29.2203952482 Ry
     energy   new            =     -29.2206657275 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.901
     new trust radius        =       0.0112009486 bohr
     new conv_thr            =       0.0000000270 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.117287864
Al       0.000000000   0.000000000  -1.415482957
Al       0.500000000   0.500000000  -0.705158950
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.705158950
Al       0.000000000   0.000000000   1.415482957
Al       0.500000000   0.500000000   2.117287864



     Writing output data file Al.save
     Check: negative starting charge=   -0.000280
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000284

     negative rho (up, down):  8.403E-07 0.000E+00

     total cpu time spent up to now is        0.7 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  9.863E-08 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.22091240 Ry
     Harris-Foulkes estimate   =     -29.22092783 Ry
     estimated scf accuracy    <       0.00003598 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  2.3

     negative rho (up, down):  5.715E-08 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.22090558 Ry
     Harris-Foulkes estimate   =     -29.22092826 Ry
     estimated scf accuracy    <       0.00015094 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  2.3

     negative rho (up, down):  2.109E-08 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.22091400 Ry
     Harris-Foulkes estimate   =     -29.22092741 Ry
     estimated scf accuracy    <       0.00016012 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.71E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -29.22092088 Ry
     Harris-Foulkes estimate   =     -29.22092134 Ry
     estimated scf accuracy    <       0.00000265 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -29.22092116 Ry
     Harris-Foulkes estimate   =     -29.22092112 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.87E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.0 secs

     total energy              =     -29.22092119 Ry
     Harris-Foulkes estimate   =     -29.22092119 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.48E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.0 secs

     total energy              =     -29.22092120 Ry
     Harris-Foulkes estimate   =     -29.22092121 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1143  -6.5950  -5.7632  -4.6032  -3.1689  -1.4697   0.5064   1.7823
     4.3666   5.4887   5.9549   6.2212   6.7034   7.2022   7.5040

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.7908  -4.2790  -3.4620  -2.3229  -0.9172  -0.2904   0.1841   0.7838
     0.9957   2.0969   2.7138   3.5023   3.8849   5.1515   6.5129

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5233  -2.0231  -1.2216  -0.1035   1.2729   1.2961   1.7590   2.5006
     2.6848   2.7842   3.4157   3.5577   4.0839   4.8927   4.9289

     the Fermi energy is     3.4442 ev

!    total energy              =     -29.22092120 Ry
     Harris-Foulkes estimate   =     -29.22092121 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.70116015 Ry
     hartree contribution      =      98.06832476 Ry
     xc contribution           =     -11.21088576 Ry
     ewald contribution        =      66.62193559 Ry
     smearing contrib. (-TS)   =       0.00086436 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00856600
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00140391
     atom    3 type  1   force =     0.00000000    0.00000000    0.00369310
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00369310
     atom    6 type  1   force =     0.00000000    0.00000000    0.00140391
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00856600

     Total force =     0.013341     Total SCF correction =     0.000065

     number of scf cycles    =   3
     number of bfgs steps    =   2

     energy   old            =     -29.2206657275 Ry
     energy   new            =     -29.2209212035 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0168014230 bohr
     new conv_thr            =       0.0000000255 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.114119756
Al       0.000000000   0.000000000  -1.415614500
Al       0.500000000   0.500000000  -0.703906757
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.703906757
Al       0.000000000   0.000000000   1.415614500
Al       0.500000000   0.500000000   2.114119756



     Writing output data file Al.save
     Check: negative starting charge=   -0.000284
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000288

     negative rho (up, down):  4.167E-06 0.000E+00

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  7.003E-07 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22123122 Ry
     Harris-Foulkes estimate   =     -29.22124401 Ry
     estimated scf accuracy    <       0.00003329 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.59E-07,  avg # of iterations =  1.7

     negative rho (up, down):  2.147E-07 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22122864 Ry
     Harris-Foulkes estimate   =     -29.22123786 Ry
     estimated scf accuracy    <       0.00003762 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.59E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.195E-08 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22122728 Ry
     Harris-Foulkes estimate   =     -29.22124594 Ry
     estimated scf accuracy    <       0.00024873 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.59E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22123645 Ry
     Harris-Foulkes estimate   =     -29.22123651 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.87E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22123659 Ry
     Harris-Foulkes estimate   =     -29.22123660 Ry
     estimated scf accuracy    <       0.00000046 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.21E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22123665 Ry
     Harris-Foulkes estimate   =     -29.22123664 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.49E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.4 secs

     total energy              =     -29.22123666 Ry
     Harris-Foulkes estimate   =     -29.22123666 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.32E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1239  -6.6044  -5.7823  -4.6127  -3.1661  -1.4667   0.5127   1.7889
     4.3761   5.4786   5.9445   6.2302   6.6812   7.1964   7.5081

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.8004  -4.2884  -3.4812  -2.3327  -0.9150  -0.3000   0.1744   0.7865
     0.9762   2.0865   2.7197   3.5045   3.8899   5.1549   6.5222

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5329  -2.0327  -1.2411  -0.1137   1.2746   1.2862   1.7490   2.4793
     2.6751   2.7820   3.4109   3.5459   4.0667   4.8963   4.9345

     the Fermi energy is     3.4430 ev

!    total energy              =     -29.22123666 Ry
     Harris-Foulkes estimate   =     -29.22123666 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -183.36180383 Ry
     hartree contribution      =      98.39593687 Ry
     xc contribution           =     -11.21531692 Ry
     ewald contribution        =      66.95925188 Ry
     smearing contrib. (-TS)   =       0.00069534 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00750739
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00013269
     atom    3 type  1   force =     0.00000000    0.00000000    0.00295866
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00295866
     atom    6 type  1   force =     0.00000000    0.00000000    0.00013269
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00750739

     Total force =     0.011413     Total SCF correction =     0.000036

     number of scf cycles    =   4
     number of bfgs steps    =   3

     energy   old            =     -29.2209212035 Ry
     energy   new            =     -29.2212366591 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0252021344 bohr
     new conv_thr            =       0.0000000315 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.109367596
Al       0.000000000   0.000000000  -1.412788084
Al       0.500000000   0.500000000  -0.702876691
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.702876691
Al       0.000000000   0.000000000   1.412788084
Al       0.500000000   0.500000000   2.109367596



     Writing output data file Al.save
     Check: negative starting charge=   -0.000288
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000293

     negative rho (up, down):  1.173E-05 0.000E+00

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.7

     negative rho (up, down):  4.366E-06 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22156223 Ry
     Harris-Foulkes estimate   =     -29.22163639 Ry
     estimated scf accuracy    <       0.00015962 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.60E-07,  avg # of iterations =  3.3

     negative rho (up, down):  3.825E-06 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22142730 Ry
     Harris-Foulkes estimate   =     -29.22180938 Ry
     estimated scf accuracy    <       0.00466714 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.60E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.252E-06 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22162082 Ry
     Harris-Foulkes estimate   =     -29.22163192 Ry
     estimated scf accuracy    <       0.00007958 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.79E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =     -29.22162657 Ry
     Harris-Foulkes estimate   =     -29.22162615 Ry
     estimated scf accuracy    <       0.00000225 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-08,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.7 secs

     total energy              =     -29.22162699 Ry
     Harris-Foulkes estimate   =     -29.22162693 Ry
     estimated scf accuracy    <       0.00000089 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.22E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.7 secs

     total energy              =     -29.22162705 Ry
     Harris-Foulkes estimate   =     -29.22162703 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.40E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.8 secs

     total energy              =     -29.22162706 Ry
     Harris-Foulkes estimate   =     -29.22162707 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.38E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1424  -6.6232  -5.7962  -4.6212  -3.1691  -1.4625   0.5219   1.7984
     4.3937   5.4591   5.9239   6.2440   6.6654   7.1840   7.5164

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.8189  -4.3073  -3.4953  -2.3416  -0.9187  -0.3186   0.1551   0.7903
     0.9619   2.0770   2.7277   3.5013   3.8982   5.1588   6.5388

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5515  -2.0518  -1.2555  -0.1231   1.2671   1.2700   1.7289   2.4638
     2.6563   2.7758   3.4017   3.5353   4.0537   4.8909   4.9428

     the Fermi energy is     3.4397 ev

!    total energy              =     -29.22162705 Ry
     Harris-Foulkes estimate   =     -29.22162707 Ry
     estimated scf accuracy    <       0.00000001 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -184.69463581 Ry
     hartree contribution      =      99.05825988 Ry
     xc contribution           =     -11.22192114 Ry
     ewald contribution        =      67.63602454 Ry
     smearing contrib. (-TS)   =       0.00064547 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00679246
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00004468
     atom    3 type  1   force =     0.00000000    0.00000000    0.00298687
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00298687
     atom    6 type  1   force =     0.00000000    0.00000000    0.00004468
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00679246

     Total force =     0.010494     Total SCF correction =     0.000208

     number of scf cycles    =   5
     number of bfgs steps    =   4

     energy   old            =     -29.2212366591 Ry
     energy   new            =     -29.2216270543 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.856
     new trust radius        =       0.0378032017 bohr
     new conv_thr            =       0.0000000390 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.102239354
Al       0.000000000   0.000000000  -1.408503842
Al       0.500000000   0.500000000  -0.701242309
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.701242309
Al       0.000000000   0.000000000   1.408503842
Al       0.500000000   0.500000000   2.102239354



     Writing output data file Al.save
     Check: negative starting charge=   -0.000293
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000293

     negative rho (up, down):  3.024E-05 0.000E+00

     total cpu time spent up to now is        1.9 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  1.390E-05 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22196613 Ry
     Harris-Foulkes estimate   =     -29.22217791 Ry
     estimated scf accuracy    <       0.00044838 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  3.3

     negative rho (up, down):  1.245E-05 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22154728 Ry
     Harris-Foulkes estimate   =     -29.22272385 Ry
     estimated scf accuracy    <       0.01469575 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-06,  avg # of iterations =  3.0

     negative rho (up, down):  7.977E-06 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22214117 Ry
     Harris-Foulkes estimate   =     -29.22216145 Ry
     estimated scf accuracy    <       0.00013411 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.39E-07,  avg # of iterations =  1.3

     negative rho (up, down):  4.506E-08 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -29.22215178 Ry
     Harris-Foulkes estimate   =     -29.22215100 Ry
     estimated scf accuracy    <       0.00000528 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.51E-08,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.1 secs

     total energy              =     -29.22215263 Ry
     Harris-Foulkes estimate   =     -29.22215250 Ry
     estimated scf accuracy    <       0.00000190 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.05E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.1 secs

     total energy              =     -29.22215277 Ry
     Harris-Foulkes estimate   =     -29.22215271 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.80E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.2 secs

     total energy              =     -29.22215278 Ry
     Harris-Foulkes estimate   =     -29.22215280 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.28E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.1707  -6.6513  -5.8171  -4.6340  -3.1734  -1.4563   0.5356   1.8128
     4.4200   5.4292   5.8931   6.2641   6.6414   7.1646   7.5292

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.8471  -4.3355  -3.5166  -2.3550  -0.9242  -0.3470   0.1263   0.7959
     0.9405   2.0628   2.7396   3.4968   3.9108   5.1645   6.5637

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.5800  -2.0804  -1.2773  -0.1372   1.2379   1.2632   1.6991   2.4404
     2.6275   2.7656   3.3887   3.5194   4.0341   4.8829   4.9552

     the Fermi energy is     3.4350 ev

!    total energy              =     -29.22215278 Ry
     Harris-Foulkes estimate   =     -29.22215280 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -186.71527104 Ry
     hartree contribution      =     100.06311516 Ry
     xc contribution           =     -11.23187339 Ry
     ewald contribution        =      68.66133425 Ry
     smearing contrib. (-TS)   =       0.00054225 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00570230
     atom    2 type  1   force =     0.00000000    0.00000000    0.00008761
     atom    3 type  1   force =     0.00000000    0.00000000    0.00299257
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00299257
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00008761
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00570230

     Total force =     0.009108     Total SCF correction =     0.000285

     number of scf cycles    =   6
     number of bfgs steps    =   5

     energy   old            =     -29.2216270543 Ry
     energy   new            =     -29.2221527774 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0567048025 bohr
     new conv_thr            =       0.0000000526 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.091546992
Al       0.000000000   0.000000000  -1.401344580
Al       0.500000000   0.500000000  -0.697568653
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.697568653
Al       0.000000000   0.000000000   1.401344580
Al       0.500000000   0.500000000   2.091546992



     Writing output data file Al.save
     Check: negative starting charge=   -0.000293
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000290

     negative rho (up, down):  6.976E-05 0.000E+00

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.7

     negative rho (up, down):  3.562E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -29.22228713 Ry
     Harris-Foulkes estimate   =     -29.22289252 Ry
     estimated scf accuracy    <       0.00126576 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.03E-06,  avg # of iterations =  3.3

     negative rho (up, down):  3.251E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -29.22097993 Ry
     Harris-Foulkes estimate   =     -29.22465964 Ry
     estimated scf accuracy    <       0.04715971 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.03E-06,  avg # of iterations =  3.3

     negative rho (up, down):  2.321E-05 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -29.22281603 Ry
     Harris-Foulkes estimate   =     -29.22284044 Ry
     estimated scf accuracy    <       0.00013971 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.65E-07,  avg # of iterations =  1.7

     negative rho (up, down):  1.334E-06 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22283053 Ry
     Harris-Foulkes estimate   =     -29.22282910 Ry
     estimated scf accuracy    <       0.00001252 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.96E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22283206 Ry
     Harris-Foulkes estimate   =     -29.22283169 Ry
     estimated scf accuracy    <       0.00000194 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.25E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22283232 Ry
     Harris-Foulkes estimate   =     -29.22283221 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.38E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22283234 Ry
     Harris-Foulkes estimate   =     -29.22283235 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.07E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22283235 Ry
     Harris-Foulkes estimate   =     -29.22283237 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  9     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.72E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        2.6 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.2177  -6.6900  -5.8488  -4.6532  -3.1787  -1.4483   0.5559   1.8344
     4.4607   5.3796   5.8510   6.2931   6.6053   7.1301   7.5510

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.8940  -4.3742  -3.5487  -2.3751  -0.9317  -0.3939   0.0865   0.8031
     0.9081   2.0416   2.7573   3.4911   3.9295   5.1713   6.6023

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.6272  -2.1197  -1.3101  -0.1584   1.1894   1.2536   1.6581   2.4051
     2.5801   2.7490   3.3726   3.4954   4.0044   4.8724   4.9739

     the Fermi energy is     3.4288 ev

!    total energy              =     -29.22283236 Ry
     Harris-Foulkes estimate   =     -29.22283236 Ry
     estimated scf accuracy    <          5.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -189.94499590 Ry
     hartree contribution      =     101.67074903 Ry
     xc contribution           =     -11.24692627 Ry
     ewald contribution        =      70.29800786 Ry
     smearing contrib. (-TS)   =       0.00033293 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00423148
     atom    2 type  1   force =     0.00000000    0.00000000    0.00014452
     atom    3 type  1   force =     0.00000000    0.00000000    0.00245311
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00245311
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00014452
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00423148

     Total force =     0.006920     Total SCF correction =     0.000021

     number of scf cycles    =   7
     number of bfgs steps    =   6

     energy   old            =     -29.2221527774 Ry
     energy   new            =     -29.2228323592 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0850572038 bohr
     new conv_thr            =       0.0000000423 Ry


ATOMIC_POSITIONS (alat)
Al       0.499999999   0.499999999  -2.075508450
Al       0.000000000   0.000000000  -1.390020442
Al       0.499999999   0.499999999  -0.691185344
Al       0.000000000   0.000000000   0.000000000
Al       0.499999999   0.499999999   0.691185344
Al       0.000000000   0.000000000   1.390020442
Al       0.499999999   0.499999999   2.075508450



     Writing output data file Al.save
     Check: negative starting charge=   -0.000290
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000293

     negative rho (up, down):  1.570E-04 0.000E+00

     total cpu time spent up to now is        2.7 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.7

     negative rho (up, down):  8.853E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.22238223 Ry
     Harris-Foulkes estimate   =     -29.22362887 Ry
     estimated scf accuracy    <       0.00262086 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  3.3

     negative rho (up, down):  8.193E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.21973765 Ry
     Harris-Foulkes estimate   =     -29.22723798 Ry
     estimated scf accuracy    <       0.09487948 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  3.3

     negative rho (up, down):  5.909E-05 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -29.22347707 Ry
     Harris-Foulkes estimate   =     -29.22351832 Ry
     estimated scf accuracy    <       0.00023194 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.10E-06,  avg # of iterations =  1.7

     negative rho (up, down):  5.471E-06 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -29.22350318 Ry
     Harris-Foulkes estimate   =     -29.22350026 Ry
     estimated scf accuracy    <       0.00002947 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.7

     negative rho (up, down):  2.275E-08 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -29.22350641 Ry
     Harris-Foulkes estimate   =     -29.22350567 Ry
     estimated scf accuracy    <       0.00000350 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.67E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.1 secs

     total energy              =     -29.22350699 Ry
     Harris-Foulkes estimate   =     -29.22350681 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        3.1 secs

     total energy              =     -29.22350704 Ry
     Harris-Foulkes estimate   =     -29.22350704 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.59E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        3.2 secs

     total energy              =     -29.22350705 Ry
     Harris-Foulkes estimate   =     -29.22350707 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  9     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.84E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.2 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.2926  -6.7463  -5.8969  -4.6821  -3.1862  -1.4371   0.5857   1.8672
     4.5216   5.3002   5.7898   6.3339   6.5504   7.0740   7.5851

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -4.9688  -4.4308  -3.5974  -2.4055  -0.9432  -0.4684   0.0285   0.8132
     0.8591   2.0096   2.7832   3.4831   3.9577   5.1804   6.6596

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.7026  -2.1771  -1.3601  -0.1906   1.1119   1.2391   1.5984   2.3515
     2.5046   2.7207   3.3528   3.4591   3.9594   4.8573   5.0017

     the Fermi energy is     3.4209 ev

!    total energy              =     -29.22350706 Ry
     Harris-Foulkes estimate   =     -29.22350706 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -194.97086622 Ry
     hartree contribution      =     104.17135302 Ry
     xc contribution           =     -11.26974960 Ry
     ewald contribution        =      72.84593142 Ry
     smearing contrib. (-TS)   =      -0.00017569 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00209374
     atom    2 type  1   force =     0.00000000    0.00000000    0.00002575
     atom    3 type  1   force =     0.00000000    0.00000000    0.00117373
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00117373
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00002575
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00209374

     Total force =     0.003395     Total SCF correction =     0.000065

     number of scf cycles    =   8
     number of bfgs steps    =   7

     energy   old            =     -29.2228323592 Ry
     energy   new            =     -29.2235070621 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0830569010 bohr
     new conv_thr            =       0.0000000209 Ry


ATOMIC_POSITIONS (alat)
Al       0.499999999   0.499999999  -2.059847088
Al       0.000000000   0.000000000  -1.379193823
Al       0.499999999   0.499999999  -0.685216254
Al       0.000000000   0.000000000   0.000000000
Al       0.499999999   0.499999999   0.685216254
Al       0.000000000   0.000000000   1.379193823
Al       0.499999999   0.499999999   2.059847088



     Writing output data file Al.save
     Check: negative starting charge=   -0.000293
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000290

     negative rho (up, down):  1.579E-04 0.000E+00

     total cpu time spent up to now is        3.3 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.7

     negative rho (up, down):  8.651E-05 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22275970 Ry
     Harris-Foulkes estimate   =     -29.22380839 Ry
     estimated scf accuracy    <       0.00221944 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.06E-05,  avg # of iterations =  3.3

     negative rho (up, down):  8.004E-05 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22066716 Ry
     Harris-Foulkes estimate   =     -29.22668188 Ry
     estimated scf accuracy    <       0.07401113 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.06E-05,  avg # of iterations =  3.0

     negative rho (up, down):  5.895E-05 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22367090 Ry
     Harris-Foulkes estimate   =     -29.22371160 Ry
     estimated scf accuracy    <       0.00023410 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.11E-06,  avg # of iterations =  1.7

     negative rho (up, down):  7.117E-06 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22369638 Ry
     Harris-Foulkes estimate   =     -29.22369339 Ry
     estimated scf accuracy    <       0.00002741 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-07,  avg # of iterations =  2.7

     negative rho (up, down):  2.758E-08 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22369930 Ry
     Harris-Foulkes estimate   =     -29.22369867 Ry
     estimated scf accuracy    <       0.00000340 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.62E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22369986 Ry
     Harris-Foulkes estimate   =     -29.22369966 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22369991 Ry
     Harris-Foulkes estimate   =     -29.22369991 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.75E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22369993 Ry
     Harris-Foulkes estimate   =     -29.22369994 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  9     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.01E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.7 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.3667  -6.8032  -5.9448  -4.7108  -3.1935  -1.4254   0.6148   1.9002
     4.5790   5.2216   5.7280   6.3697   6.4956   7.0197   7.6170

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -5.0427  -4.4880  -3.6460  -2.4356  -0.9552  -0.5416  -0.0299   0.8103
     0.8237   1.9780   2.8083   3.4756   3.9860   5.1899   6.7127

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.7773  -2.2349  -1.4099  -0.2225   1.0353   1.2243   1.5381   2.2979
     2.4299   2.6888   3.3368   3.4229   3.9145   4.8422   5.0288

     the Fermi energy is     3.4144 ev

!    total energy              =     -29.22369993 Ry
     Harris-Foulkes estimate   =     -29.22369994 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -199.88629239 Ry
     hartree contribution      =     106.61671832 Ry
     xc contribution           =     -11.29231441 Ry
     ewald contribution        =      75.33911247 Ry
     smearing contrib. (-TS)   =      -0.00092392 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00018621
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00009324
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00006933
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00006933
     atom    6 type  1   force =     0.00000000    0.00000000    0.00009324
     atom    7 type  1   force =     0.00000000    0.00000000    0.00018621

     Total force =     0.000310     Total SCF correction =     0.000071
     SCF correction compared to forces is large: reduce conv_thr to get better values

     number of scf cycles    =   9
     number of bfgs steps    =   8

     energy   old            =     -29.2235070621 Ry
     energy   new            =     -29.2236999342 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0081653536 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (alat)
Al       0.499999999   0.499999999  -2.061386762
Al       0.000000000   0.000000000  -1.380345948
Al       0.499999999   0.499999999  -0.685773110
Al       0.000000000   0.000000000   0.000000000
Al       0.499999999   0.499999999   0.685773110
Al       0.000000000   0.000000000   1.380345948
Al       0.499999999   0.499999999   2.061386762



     Writing output data file Al.save
     Check: negative starting charge=   -0.000290
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000292

     negative rho (up, down):  4.237E-07 0.000E+00

     total cpu time spent up to now is        3.8 secs

     per-process dynamical memory:     5.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.7

     negative rho (up, down):  2.483E-08 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -29.22369178 Ry
     Harris-Foulkes estimate   =     -29.22370298 Ry
     estimated scf accuracy    <       0.00002369 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.584E-08 0.000E+00

     total cpu time spent up to now is        3.9 secs

     total energy              =     -29.22367015 Ry
     Harris-Foulkes estimate   =     -29.22373261 Ry
     estimated scf accuracy    <       0.00074529 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.13E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is        3.9 secs

     total energy              =     -29.22370182 Ry
     Harris-Foulkes estimate   =     -29.22370218 Ry
     estimated scf accuracy    <       0.00000309 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        4.0 secs

     total energy              =     -29.22370205 Ry
     Harris-Foulkes estimate   =     -29.22370203 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.92E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.0 secs

     total energy              =     -29.22370210 Ry
     Harris-Foulkes estimate   =     -29.22370211 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.0 secs

     total energy              =     -29.22370211 Ry
     Harris-Foulkes estimate   =     -29.22370211 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.79E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        4.1 secs

     total energy              =     -29.22370211 Ry
     Harris-Foulkes estimate   =     -29.22370211 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        4.1 secs

     End of self-consistent calculation

          k = 0.1250 0.1250 0.0000 (   822 PWs)   bands (ev):

    -7.3592  -6.7975  -5.9405  -4.7082  -3.1926  -1.4266   0.6119   1.8969
     4.5734   5.2295   5.7342   6.3663   6.5004   7.0251   7.6136

          k = 0.1250 0.3750 0.0000 (   847 PWs)   bands (ev):

    -5.0353  -4.4822  -3.6416  -2.4329  -0.9538  -0.5343  -0.0241   0.8147
     0.8226   1.9808   2.8059   3.4765   3.9831   5.1889   6.7075

          k = 0.3750 0.3750 0.0000 (   860 PWs)   bands (ev):

    -2.7698  -2.2291  -1.4054  -0.2196   1.0430   1.2259   1.5442   2.3026
     2.4374   2.6922   3.3382   3.4263   3.9185   4.8440   5.0261

     the Fermi energy is     3.4149 ev

!    total energy              =     -29.22370211 Ry
     Harris-Foulkes estimate   =     -29.22370211 Ry
     estimated scf accuracy    <          6.7E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -199.39059205 Ry
     hartree contribution      =     106.37002365 Ry
     xc contribution           =     -11.29008604 Ry
     ewald contribution        =      75.08780056 Ry
     smearing contrib. (-TS)   =      -0.00084824 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00001472
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00000838
     atom    3 type  1   force =     0.00000000    0.00000000    0.00000965
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00000965
     atom    6 type  1   force =     0.00000000    0.00000000    0.00000838
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00001472

     Total force =     0.000028     Total SCF correction =     0.000039
     SCF correction compared to forces is large: reduce conv_thr to get better values

     bfgs converged in  10 scf cycles and   9 bfgs steps
     (criteria: energy <  1.0E-04, force <  1.0E-03)

     End of BFGS Geometry Optimization

     Final energy   =     -29.2237021136 Ry
Begin final coordinates

ATOMIC_POSITIONS (alat)
Al       0.499999999   0.499999999  -2.061386762
Al       0.000000000   0.000000000  -1.380345948
Al       0.499999999   0.499999999  -0.685773110
Al       0.000000000   0.000000000   0.000000000
Al       0.499999999   0.499999999   0.685773110
Al       0.000000000   0.000000000   1.380345948
Al       0.499999999   0.499999999   2.061386762
End final coordinates



     Writing output data file Al.save

     init_run     :      0.03s CPU      0.03s WALL (       1 calls)
     electrons    :      2.67s CPU      3.13s WALL (      10 calls)
     update_pot   :      0.08s CPU      0.08s WALL (       9 calls)
     forces       :      0.09s CPU      0.10s WALL (      10 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.00s CPU      0.00s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.33s CPU      2.72s WALL (      81 calls)
     sum_band     :      0.19s CPU      0.24s WALL (      81 calls)
     v_of_rho     :      0.05s CPU      0.06s WALL (      91 calls)
     mix_rho      :      0.04s CPU      0.04s WALL (      81 calls)

     Called by c_bands:
     init_us_2    :      0.03s CPU      0.04s WALL (     519 calls)
     cegterg      :      2.27s CPU      2.64s WALL (     243 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      1.06s CPU      1.28s WALL (     858 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     612 calls)
     cdiaghg      :      0.51s CPU      0.57s WALL (     828 calls)

     Called by h_psi:
     h_psi:pot    :      1.05s CPU      1.26s WALL (     858 calls)
     h_psi:calbec :      0.21s CPU      0.25s WALL (     858 calls)
     vloc_psi     :      0.71s CPU      0.84s WALL (     858 calls)
     add_vuspsi   :      0.13s CPU      0.17s WALL (     858 calls)

     General routines
     calbec       :      0.24s CPU      0.29s WALL (     978 calls)
     fft          :      0.03s CPU      0.02s WALL (     383 calls)
     fftw         :      0.72s CPU      0.87s WALL (   22027 calls)
     davcio       :      0.00s CPU      0.00s WALL (       3 calls)

     Parallel routines
     fft_scatter  :      0.28s CPU      0.43s WALL (   22410 calls)

     PWSCF        :     3.71s CPU         4.23s WALL


   This run was terminated on:  13:37:24   6Dec2016            

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