
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 13:37:24 

     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

     Message from routine setup:
     Dynamics, you should have no symmetries

     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-07
     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        0.1 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

     total energy              =     -29.22039537 Ry
     Harris-Foulkes estimate   =     -29.22039546 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 11     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.5 secs

     total energy              =     -29.22039548 Ry
     Harris-Foulkes estimate   =     -29.22039554 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 12     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.46E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        0.5 secs

     total energy              =     -29.22039551 Ry
     Harris-Foulkes estimate   =     -29.22039552 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 13     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.13E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

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

    -7.1038  -6.5852  -5.7336  -4.5885  -3.1750  -1.4735   0.4984   1.7741
     4.3555   5.4997   5.9654   6.2094   6.7378   7.2078   7.4990

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

    -4.7803  -4.2692  -3.4323  -2.3078  -0.9226  -0.2799   0.1940   0.7804
     1.0260   2.1129   2.7059   3.4972   3.8790   5.1468   6.5022

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

    -2.5127  -2.0133  -1.1914  -0.0879   1.2682   1.3069   1.7692   2.5337
     2.6953   2.7858   3.4208   3.5757   4.1104   4.8843   4.9218

     the Fermi energy is     3.4453 ev

!    total energy              =     -29.22039551 Ry
     Harris-Foulkes estimate   =     -29.22039551 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     convergence has been achieved in  13 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.01016600
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00365279
     atom    3 type  1   force =     0.00000000    0.00000000    0.00508557
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00508557
     atom    6 type  1   force =     0.00000000    0.00000000    0.00365279
     atom    7 type  1   force =     0.00000000    0.00000000   -0.01016600

     Total force =     0.016885     Total SCF correction =     0.000045

     Damped Dynamics Calculation

     Entering Dynamics:    iteration =     1

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.119427149
Al       0.000000000   0.000000000  -1.414893129
Al       0.500000000   0.500000000  -0.706160096
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706160096
Al       0.000000000   0.000000000   1.414893129
Al       0.500000000   0.500000000   2.119427149



     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=   -0.000279

     negative rho (up, down):  6.582E-07 0.000E+00

     total cpu time spent up to now is        0.6 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):  7.839E-08 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -29.22065610 Ry
     Harris-Foulkes estimate   =     -29.22066759 Ry
     estimated scf accuracy    <       0.00002760 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.933E-08 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.22064768 Ry
     Harris-Foulkes estimate   =     -29.22066956 Ry
     estimated scf accuracy    <       0.00019692 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-07,  avg # of iterations =  2.3

     negative rho (up, down):  1.260E-08 0.000E+00

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.22065968 Ry
     Harris-Foulkes estimate   =     -29.22066406 Ry
     estimated scf accuracy    <       0.00005400 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.31E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -29.22066176 Ry
     Harris-Foulkes estimate   =     -29.22066204 Ry
     estimated scf accuracy    <       0.00000131 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.23E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =     -29.22066194 Ry
     Harris-Foulkes estimate   =     -29.22066192 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.91E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     End of self-consistent calculation

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

    -7.1085  -6.5895  -5.7478  -4.5955  -3.1719  -1.4716   0.5023   1.7780
     4.3607   5.4948   5.9609   6.2151   6.7212   7.2055   7.5018

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

    -4.7850  -4.2735  -3.4465  -2.3150  -0.9198  -0.2846   0.1896   0.7822
     1.0115   2.1053   2.7097   3.4998   3.8819   5.1491   6.5073

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

    -2.5174  -2.0176  -1.2059  -0.0953   1.2706   1.3021   1.7648   2.5178
     2.6906   2.7853   3.4186   3.5671   4.0977   4.8886   4.9252

     the Fermi energy is     3.4449 ev

!    total energy              =     -29.22066196 Ry
     Harris-Foulkes estimate   =     -29.22066195 Ry
     estimated scf accuracy    <       0.00000002 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00939800
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00254965
     atom    3 type  1   force =     0.00000000    0.00000000    0.00438781
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00438781
     atom    6 type  1   force =     0.00000000    0.00000000    0.00254965
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00939800

     Total force =     0.015105     Total SCF correction =     0.000133

     Entering Dynamics:    iteration =     2

     <vel(dt)|acc(dt)> =   0.99739821

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.100739764
Al       0.000000000   0.000000000  -1.420014575
Al       0.500000000   0.500000000  -0.697415620
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.697415620
Al       0.000000000   0.000000000   1.420014575
Al       0.500000000   0.500000000   2.100739764



     Writing output data file Al.save

     first order wave-functions extrapolation
     Check: negative starting charge=   -0.000279
     first order charge density extrapolation
     Check: negative starting charge=   -0.000286

     negative rho (up, down):  1.584E-04 0.000E+00

     total cpu time spent up to now is        1.0 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 =  7.3

     negative rho (up, down):  8.817E-05 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =     -29.22150409 Ry
     Harris-Foulkes estimate   =     -29.22212906 Ry
     estimated scf accuracy    <       0.00155724 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.42E-06,  avg # of iterations =  2.3

     negative rho (up, down):  6.464E-05 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22145075 Ry
     Harris-Foulkes estimate   =     -29.22179382 Ry
     estimated scf accuracy    <       0.00117169 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.58E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.275E-05 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22127608 Ry
     Harris-Foulkes estimate   =     -29.22220940 Ry
     estimated scf accuracy    <       0.01218157 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.58E-06,  avg # of iterations =  2.7

     negative rho (up, down):  2.303E-05 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22173483 Ry
     Harris-Foulkes estimate   =     -29.22174240 Ry
     estimated scf accuracy    <       0.00004064 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.94E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.204E-06 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22173994 Ry
     Harris-Foulkes estimate   =     -29.22174111 Ry
     estimated scf accuracy    <       0.00001552 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.39E-08,  avg # of iterations =  1.3

     negative rho (up, down):  1.325E-08 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22174207 Ry
     Harris-Foulkes estimate   =     -29.22174144 Ry
     estimated scf accuracy    <       0.00000080 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.83E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22174224 Ry
     Harris-Foulkes estimate   =     -29.22174225 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration #  8     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.61E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

    -7.1611  -6.6426  -5.8834  -4.6585  -3.1439  -1.4537   0.5398   1.8188
     4.4119   5.4383   5.8995   6.2639   6.5621   7.1730   7.5210

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

    -4.8376  -4.3268  -3.5827  -2.3797  -0.8953  -0.3375   0.1347   0.7981
     0.8725   2.0366   2.7464   3.5232   3.9117   5.1713   6.5566

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

    -2.5704  -2.0716  -1.3444  -0.1625   1.2469   1.2919   1.7061   2.3652
     2.6379   2.7728   3.3932   3.4896   3.9762   4.9274   4.9591

     the Fermi energy is     3.4407 ev

!    total energy              =     -29.22174226 Ry
     Harris-Foulkes estimate   =     -29.22174230 Ry
     estimated scf accuracy    <       0.00000005 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    0.00138168
     atom    2 type  1   force =     0.00000000    0.00000000    0.00796313
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00167337
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00167337
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00796313
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00138168

     Total force =     0.011672     Total SCF correction =     0.000314

     Entering Dynamics:    iteration =     3

     <vel(dt)|acc(dt)> =  -0.77266824

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.101702419
Al       0.000000000   0.000000000  -1.418435876
Al       0.500000000   0.500000000  -0.698225777
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.698225777
Al       0.000000000   0.000000000   1.418435876
Al       0.500000000   0.500000000   2.101702419



     Writing output data file Al.save

     second order wave-functions extrapolation
     Check: negative starting charge=   -0.000286
     second order charge density extrapolation
     Check: negative starting charge=   -0.000288

     negative rho (up, down):  1.309E-07 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 =  2.0

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

     Davidson diagonalization with overlap
     ethr =  3.35E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =     -29.22185123 Ry
     Harris-Foulkes estimate   =     -29.22185664 Ry
     estimated scf accuracy    <       0.00001161 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.53E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22183915 Ry
     Harris-Foulkes estimate   =     -29.22187307 Ry
     estimated scf accuracy    <       0.00043974 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.53E-08,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22185604 Ry
     Harris-Foulkes estimate   =     -29.22185618 Ry
     estimated scf accuracy    <       0.00000093 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.44E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22185618 Ry
     Harris-Foulkes estimate   =     -29.22185615 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.20E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.7 secs

     End of self-consistent calculation

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

    -7.1595  -6.6403  -5.8695  -4.6529  -3.1485  -1.4545   0.5379   1.8164
     4.4110   5.4403   5.9028   6.2625   6.5788   7.1740   7.5217

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

    -4.8360  -4.3245  -3.5687  -2.3741  -0.8996  -0.3358   0.1372   0.7975
     0.8869   2.0425   2.7443   3.5192   3.9103   5.1698   6.5557

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

    -2.5687  -2.0692  -1.3302  -0.1567   1.2488   1.2877   1.7091   2.3810
     2.6394   2.7731   3.3943   3.4963   3.9885   4.9205   4.9574

     the Fermi energy is     3.4405 ev

!    total energy              =     -29.22185621 Ry
     Harris-Foulkes estimate   =     -29.22185619 Ry
     estimated scf accuracy    <       0.00000002 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00227666
     atom    2 type  1   force =     0.00000000    0.00000000    0.00656760
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00088684
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00088684
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00656760
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00227666

     Total force =     0.009910     Total SCF correction =     0.000069

     Entering Dynamics:    iteration =     4

     <vel(dt)|acc(dt)> =   0.67943588

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.099419131
Al       0.000000000   0.000000000  -1.410226469
Al       0.500000000   0.500000000  -0.699538048
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.699538048
Al       0.000000000   0.000000000   1.410226469
Al       0.500000000   0.500000000   2.099419131



     Writing output data file Al.save

     second order wave-functions extrapolation
     Check: negative starting charge=   -0.000288
     second order charge density extrapolation
     Check: negative starting charge=   -0.000291

     negative rho (up, down):  3.852E-06 0.000E+00

     total cpu time spent up to now is        1.8 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):  7.680E-07 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -29.22225547 Ry
     Harris-Foulkes estimate   =     -29.22233273 Ry
     estimated scf accuracy    <       0.00015848 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.55E-07,  avg # of iterations =  3.3

     negative rho (up, down):  5.784E-07 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -29.22213595 Ry
     Harris-Foulkes estimate   =     -29.22247829 Ry
     estimated scf accuracy    <       0.00392178 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.55E-07,  avg # of iterations =  3.0

     negative rho (up, down):  1.622E-07 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -29.22231163 Ry
     Harris-Foulkes estimate   =     -29.22232838 Ry
     estimated scf accuracy    <       0.00013647 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.50E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.711E-08 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -29.22231935 Ry
     Harris-Foulkes estimate   =     -29.22231932 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.50E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22231981 Ry
     Harris-Foulkes estimate   =     -29.22231971 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22231982 Ry
     Harris-Foulkes estimate   =     -29.22231982 Ry
     estimated scf accuracy    <       0.00000020 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.74E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

    -7.1774  -6.6573  -5.8426  -4.6454  -3.1667  -1.4536   0.5415   1.8191
     4.4268   5.4220   5.8861   6.2711   6.6115   7.1604   7.5316

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

    -4.8539  -4.3415  -3.5421  -2.3667  -0.9181  -0.3537   0.1200   0.7984
     0.9145   2.0504   2.7456   3.5025   3.9151   5.1682   6.5704

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

    -2.5867  -2.0865  -1.3032  -0.1493   1.2309   1.2687   1.6924   2.4118
     2.6209   2.7644   3.3862   3.5053   4.0114   4.8924   4.9605

     the Fermi energy is     3.4351 ev

!    total energy              =     -29.22231973 Ry
     Harris-Foulkes estimate   =     -29.22231982 Ry
     estimated scf accuracy    <       0.00000009 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00418208
     atom    2 type  1   force =     0.00000000    0.00000000    0.00234567
     atom    3 type  1   force =     0.00000000    0.00000000    0.00159073
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00159073
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00234567
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00418208

     Total force =     0.007145     Total SCF correction =     0.000562

     Entering Dynamics:    iteration =     5

     <vel(dt)|acc(dt)> =   0.88518425

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.085081478
Al       0.000000000   0.000000000  -1.393410080
Al       0.500000000   0.500000000  -0.698157673
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.698157673
Al       0.000000000   0.000000000   1.393410080
Al       0.500000000   0.500000000   2.085081478



     Writing output data file Al.save

     second order wave-functions extrapolation
     Check: negative starting charge=   -0.000291
     second order charge density extrapolation
     Check: negative starting charge=   -0.000294

     negative rho (up, down):  1.268E-05 0.000E+00

     total cpu time spent up to now is        2.1 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):  6.134E-06 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -29.22276763 Ry
     Harris-Foulkes estimate   =     -29.22303613 Ry
     estimated scf accuracy    <       0.00054409 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.59E-06,  avg # of iterations =  3.7

     negative rho (up, down):  5.495E-06 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -29.22229329 Ry
     Harris-Foulkes estimate   =     -29.22366163 Ry
     estimated scf accuracy    <       0.01651266 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.59E-06,  avg # of iterations =  3.0

     negative rho (up, down):  3.627E-06 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -29.22298404 Ry
     Harris-Foulkes estimate   =     -29.22301655 Ry
     estimated scf accuracy    <       0.00021308 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  1.3

     negative rho (up, down):  6.140E-07 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -29.22299945 Ry
     Harris-Foulkes estimate   =     -29.22299920 Ry
     estimated scf accuracy    <       0.00000064 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.04E-09,  avg # of iterations =  3.7

     negative rho (up, down):  2.539E-07 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -29.22299999 Ry
     Harris-Foulkes estimate   =     -29.22300007 Ry
     estimated scf accuracy    <       0.00000067 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.3 secs

     total energy              =     -29.22300020 Ry
     Harris-Foulkes estimate   =     -29.22300012 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 =  1.3

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

    -7.2482  -6.7259  -5.8458  -4.6561  -3.1933  -1.4419   0.5680   1.8476
     4.4875   5.3472   5.8118   6.3094   6.6098   7.1090   7.5653

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

    -4.9244  -4.4102  -3.5460  -2.3785  -0.9473  -0.4248   0.0497   0.8090
     0.9112   2.0378   2.7662   3.4777   3.9429   5.1759   6.6269

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

    -2.6579  -2.1563  -1.3077  -0.1624   1.1579   1.2368   1.6199   2.4087
     2.5487   2.7323   3.3590   3.4915   4.0056   4.8483   4.9846

     the Fermi energy is     3.4227 ev

!    total energy              =     -29.22300021 Ry
     Harris-Foulkes estimate   =     -29.22300022 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00447458
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00274707
     atom    3 type  1   force =     0.00000000    0.00000000    0.00478395
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00478395
     atom    6 type  1   force =     0.00000000    0.00000000    0.00274707
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00447458

     Total force =     0.010045     Total SCF correction =     0.000108

     Entering Dynamics:    iteration =     6

     <vel(dt)|acc(dt)> =   0.93300112

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.054631279
Al       0.000000000   0.000000000  -1.375313700
Al       0.500000000   0.500000000  -0.689627639
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.689627639
Al       0.000000000   0.000000000   1.375313700
Al       0.500000000   0.500000000   2.054631279



     Writing output data file Al.save

     second order wave-functions extrapolation
     Check: negative starting charge=   -0.000294
     second order charge density extrapolation
     Check: negative starting charge=   -0.000289

     negative rho (up, down):  1.618E-04 0.000E+00

     total cpu time spent up to now is        2.5 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 =  4.0

     negative rho (up, down):  9.207E-05 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22294331 Ry
     Harris-Foulkes estimate   =     -29.22357848 Ry
     estimated scf accuracy    <       0.00128661 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.13E-06,  avg # of iterations =  6.3

     negative rho (up, down):  8.585E-05 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22163042 Ry
     Harris-Foulkes estimate   =     -29.22551775 Ry
     estimated scf accuracy    <       0.04811637 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.13E-06,  avg # of iterations =  3.3

     negative rho (up, down):  1.729E-05 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -29.22353200 Ry
     Harris-Foulkes estimate   =     -29.22352855 Ry
     estimated scf accuracy    <       0.00000334 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.59E-08,  avg # of iterations =  3.3

     negative rho (up, down):  3.597E-06 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.22353362 Ry
     Harris-Foulkes estimate   =     -29.22353278 Ry
     estimated scf accuracy    <       0.00000040 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.89E-09,  avg # of iterations =  2.0

     negative rho (up, down):  6.090E-08 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.22353414 Ry
     Harris-Foulkes estimate   =     -29.22353369 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     End of self-consistent calculation

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

    -7.3784  -6.8458  -5.9431  -4.7137  -3.2074  -1.4162   0.6261   1.9126
     4.5952   5.2094   5.6808   6.3751   6.4982   7.0170   7.6278

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

    -5.0543  -4.5306  -3.6446  -2.4389  -0.9687  -0.5548  -0.0732   0.8119
     0.8324   1.9739   2.8156   3.4635   3.9990   5.1989   6.7266

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

    -2.7889  -2.2781  -1.4089  -0.2262   1.0233   1.2093   1.4926   2.2997
     2.4162   2.6665   3.3261   3.4191   3.9146   4.8183   5.0402

     the Fermi energy is     3.4092 ev

!    total energy              =     -29.22353424 Ry
     Harris-Foulkes estimate   =     -29.22353415 Ry
     estimated scf accuracy    <       0.00000003 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00084570
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00214126
     atom    3 type  1   force =     0.00000000    0.00000000    0.00402291
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00402291
     atom    6 type  1   force =     0.00000000    0.00000000    0.00214126
     atom    7 type  1   force =     0.00000000    0.00000000    0.00084570

     Total force =     0.006555     Total SCF correction =     0.000181

     Entering Dynamics:    iteration =     7

     <vel(dt)|acc(dt)> =  -0.93277990

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.061012027
Al       0.000000000   0.000000000  -1.382482414
Al       0.500000000   0.500000000  -0.689892637
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.689892637
Al       0.000000000   0.000000000   1.382482414
Al       0.500000000   0.500000000   2.061012027



     Writing output data file Al.save

     second order wave-functions extrapolation
     Message from extrapolate_wfcs: 
     the matrix <psi(t-dt)|psi(t)> has  1 small (< 0.1) eigenvalues
     Check: negative starting charge=   -0.000289
     second order charge density extrapolation
     Check: negative starting charge=   -0.000296

     negative rho (up, down):  2.629E-05 0.000E+00

     total cpu time spent up to now is        2.9 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 =  2.7

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

     Davidson diagonalization with overlap
     ethr =  7.88E-08,  avg # of iterations =  1.3

     negative rho (up, down):  1.228E-05 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -29.22363863 Ry
     Harris-Foulkes estimate   =     -29.22364555 Ry
     estimated scf accuracy    <       0.00001668 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.94E-08,  avg # of iterations =  3.0

     negative rho (up, down):  1.124E-05 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -29.22362248 Ry
     Harris-Foulkes estimate   =     -29.22366955 Ry
     estimated scf accuracy    <       0.00058606 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.94E-08,  avg # of iterations =  4.0

     negative rho (up, down):  6.624E-06 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -29.22364633 Ry
     Harris-Foulkes estimate   =     -29.22364598 Ry
     estimated scf accuracy    <       0.00000070 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.35E-09,  avg # of iterations =  2.3

     negative rho (up, down):  8.605E-07 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -29.22364693 Ry
     Harris-Foulkes estimate   =     -29.22364642 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.1 secs

     End of self-consistent calculation

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

    -7.3462  -6.8122  -5.9405  -4.7083  -3.1959  -1.4218   0.6146   1.8992
     4.5707   5.2436   5.7174   6.3637   6.5003   7.0395   7.6346

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

    -5.0223  -4.4969  -3.6416  -2.4330  -0.9557  -0.5225  -0.0390   0.8146
     0.8272   1.9802   2.8073   3.4739   3.9860   5.1951   6.7045

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

    -2.7566  -2.2440  -1.4055  -0.2196   1.0566   1.2236   1.5282   2.3025
     2.4493   2.6869   3.3342   3.4259   3.9186   4.8383   5.0275

     the Fermi energy is     3.4136 ev

!    total energy              =     -29.22364719 Ry
     Harris-Foulkes estimate   =     -29.22364695 Ry
     estimated scf accuracy    <       0.00000004 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00082738
     atom    2 type  1   force =     0.00000000    0.00000000    0.00041022
     atom    3 type  1   force =     0.00000000    0.00000000    0.00220658
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00220658
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00041022
     atom    7 type  1   force =     0.00000000    0.00000000    0.00082738

     Total force =     0.003383     Total SCF correction =     0.000066

     Entering Dynamics:    iteration =     8

     <vel(dt)|acc(dt)> =   0.50182525

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.062799587
Al       0.000000000   0.000000000  -1.384748472
Al       0.500000000   0.500000000  -0.685231070
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.685231070
Al       0.000000000   0.000000000   1.384748472
Al       0.500000000   0.500000000   2.062799587



     Writing output data file Al.save

     second order wave-functions extrapolation
     Message from extrapolate_wfcs: 
     the matrix <psi(t-dt)|psi(t)> has  1 small (< 0.1) eigenvalues
     Check: negative starting charge=   -0.000296
     second order charge density extrapolation
     Check: negative starting charge=   -0.000294

     negative rho (up, down):  5.227E-06 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):  2.053E-06 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -29.22351475 Ry
     Harris-Foulkes estimate   =     -29.22367163 Ry
     estimated scf accuracy    <       0.00032388 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.54E-06,  avg # of iterations =  6.0

     negative rho (up, down):  1.780E-06 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22328818 Ry
     Harris-Foulkes estimate   =     -29.22396323 Ry
     estimated scf accuracy    <       0.00749829 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.54E-06,  avg # of iterations =  5.0

     negative rho (up, down):  1.125E-06 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22363215 Ry
     Harris-Foulkes estimate   =     -29.22366141 Ry
     estimated scf accuracy    <       0.00021833 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-06,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22364601 Ry
     Harris-Foulkes estimate   =     -29.22364582 Ry
     estimated scf accuracy    <       0.00000149 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.12E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22364658 Ry
     Harris-Foulkes estimate   =     -29.22364673 Ry
     estimated scf accuracy    <       0.00000234 Ry

     iteration #  6     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.12E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22364651 Ry
     Harris-Foulkes estimate   =     -29.22364661 Ry
     estimated scf accuracy    <       0.00000072 Ry

     iteration #  7     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.43E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

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

    -7.3478  -6.7866  -5.9533  -4.7120  -3.1839  -1.4275   0.6099   1.8945
     4.5651   5.2415   5.7456   6.3630   6.4847   7.0333   7.5881

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

    -5.0239  -4.4713  -3.6543  -2.4366  -0.9448  -0.5229  -0.0131   0.8016
     0.8217   1.9768   2.8053   3.4842   3.9798   5.1896   6.7002

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

    -2.7583  -2.2180  -1.4182  -0.2233   1.0546   1.2352   1.5554   2.2880
     2.4492   2.6991   3.3414   3.4215   3.9079   4.8581   5.0244

     the Fermi energy is     3.4170 ev

!    total energy              =     -29.22364653 Ry
     Harris-Foulkes estimate   =     -29.22364659 Ry
     estimated scf accuracy    <       0.00000007 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00095710
     atom    2 type  1   force =     0.00000000    0.00000000    0.00251479
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00150348
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00150348
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00251479
     atom    7 type  1   force =     0.00000000    0.00000000    0.00095710

     Total force =     0.004359     Total SCF correction =     0.000447
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Entering Dynamics:    iteration =     9

     <vel(dt)|acc(dt)> =  -0.66324010

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.061688086
Al       0.000000000   0.000000000  -1.380935320
Al       0.500000000   0.500000000  -0.686127493
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.686127493
Al       0.000000000   0.000000000   1.380935320
Al       0.500000000   0.500000000   2.061688086



     Writing output data file Al.save

     second order wave-functions extrapolation
     Check: negative starting charge=   -0.000294
     second order charge density extrapolation
     Check: negative starting charge=   -0.000292

     negative rho (up, down):  3.805E-07 0.000E+00

     total cpu time spent up to now is        3.7 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 =  6.0

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

     Davidson diagonalization with overlap
     ethr =  6.92E-08,  avg # of iterations =  1.7

     negative rho (up, down):  1.209E-07 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -29.22369856 Ry
     Harris-Foulkes estimate   =     -29.22370496 Ry
     estimated scf accuracy    <       0.00001549 Ry

     iteration #  2     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.37E-08,  avg # of iterations =  2.7

     negative rho (up, down):  7.367E-08 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -29.22369757 Ry
     Harris-Foulkes estimate   =     -29.22370278 Ry
     estimated scf accuracy    <       0.00002290 Ry

     iteration #  3     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.37E-08,  avg # of iterations =  2.3

     negative rho (up, down):  3.376E-08 0.000E+00

     total cpu time spent up to now is        3.8 secs

     total energy              =     -29.22369785 Ry
     Harris-Foulkes estimate   =     -29.22370470 Ry
     estimated scf accuracy    <       0.00007904 Ry

     iteration #  4     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.37E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.9 secs

     total energy              =     -29.22370132 Ry
     Harris-Foulkes estimate   =     -29.22370157 Ry
     estimated scf accuracy    <       0.00000148 Ry

     iteration #  5     ecut=    12.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.03E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        3.9 secs

     End of self-consistent calculation

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

    -7.3571  -6.7977  -5.9413  -4.7087  -3.1931  -1.4273   0.6109   1.8958
     4.5712   5.2319   5.7339   6.3649   6.4995   7.0269   7.5785

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

    -5.0331  -4.4824  -3.6424  -2.4333  -0.9541  -0.5323  -0.0243   0.8139
     0.8219   1.9804   2.8049   3.4760   3.9820   5.1885   6.7054

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

    -2.7676  -2.2293  -1.4062  -0.2200   1.0453   1.2257   1.5440   2.3018
     2.4395   2.6920   3.3376   3.4258   3.9178   4.8438   5.0250

     the Fermi energy is     3.4143 ev

!    total energy              =     -29.22370146 Ry
     Harris-Foulkes estimate   =     -29.22370145 Ry
     estimated scf accuracy    <       0.00000009 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00006159
     atom    2 type  1   force =     0.00000000    0.00000000    0.00017660
     atom    3 type  1   force =     0.00000000    0.00000000    0.00009347
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00009347
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00017660
     atom    7 type  1   force =     0.00000000    0.00000000    0.00006159

     Total force =     0.000296     Total SCF correction =     0.000052
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Damped Dynamics: convergence achieved in   9 steps

     End of damped dynamics calculation

     Final energy =     -29.2237014600 Ry

Begin final coordinates
     new unit-cell volume =   1193.24211 a.u.^3 (   176.82024 Ang^3 )

CELL_PARAMETERS (alat=  5.30330000)
   1.000000000   0.000000000   0.000000000
   0.000000000   1.000000000   0.000000000
   0.000000000   0.000000000   8.000000000

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.061688086
Al       0.000000000   0.000000000  -1.380935320
Al       0.500000000   0.500000000  -0.686127493
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.686127493
Al       0.000000000   0.000000000   1.380935320
Al       0.500000000   0.500000000   2.061688086
End final coordinates



     Writing output data file Al.save

     init_run     :      0.03s CPU      0.04s WALL (       1 calls)
     electrons    :      2.44s CPU      2.81s WALL (      10 calls)
     update_pot   :      0.18s CPU      0.21s WALL (       9 calls)
     forces       :      0.10s 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      :      2.16s CPU      2.48s WALL (      72 calls)
     sum_band     :      0.17s CPU      0.20s WALL (      72 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (      79 calls)
     mix_rho      :      0.03s CPU      0.03s WALL (      72 calls)

     Called by c_bands:
     init_us_2    :      0.04s CPU      0.04s WALL (     465 calls)
     cegterg      :      2.08s CPU      2.40s WALL (     216 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      0.96s CPU      1.11s WALL (     809 calls)
     g_psi        :      0.00s CPU      0.01s WALL (     590 calls)
     cdiaghg      :      0.55s CPU      0.58s WALL (     770 calls)

     Called by h_psi:
     h_psi:pot    :      0.96s CPU      1.10s WALL (     809 calls)
     h_psi:calbec :      0.18s CPU      0.22s WALL (     809 calls)
     vloc_psi     :      0.62s CPU      0.72s WALL (     809 calls)
     add_vuspsi   :      0.16s CPU      0.16s WALL (     809 calls)

     General routines
     calbec       :      0.23s CPU      0.27s WALL (     953 calls)
     fft          :      0.00s CPU      0.02s WALL (     341 calls)
     fftw         :      0.64s CPU      0.73s WALL (   19706 calls)
     davcio       :      0.00s CPU      0.00s WALL (      99 calls)

     Parallel routines
     fft_scatter  :      0.29s CPU      0.34s WALL (   20047 calls)

     PWSCF        :     3.58s CPU         4.02s WALL


   This run was terminated on:  13:37:28   6Dec2016            

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