
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:30 

     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

     Serial version
     Reading input from relax2.in

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

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     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-08
     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/giannozz/trunk/espresso/test-suite/..//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  Methfessel-Paxton 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 >       6.60 MB

     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        0.1 secs

     per-process dynamical memory:     3.8 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):  1.871E-04 0.000E+00

     total cpu time spent up to now is        0.2 secs

     total energy              =     -28.85221141 Ry
     Harris-Foulkes estimate   =     -29.29340698 Ry
     estimated scf accuracy    <       0.92873941 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is        0.3 secs

     total energy              =     -27.68024365 Ry
     Harris-Foulkes estimate   =     -30.53400996 Ry
     estimated scf accuracy    <      39.10561646 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.42E-03,  avg # of iterations =  4.7

     total cpu time spent up to now is        0.5 secs

     total energy              =     -29.21379581 Ry
     Harris-Foulkes estimate   =     -29.23657710 Ry
     estimated scf accuracy    <       0.23755208 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.13E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is        0.5 secs

     total energy              =     -29.21561639 Ry
     Harris-Foulkes estimate   =     -29.22399168 Ry
     estimated scf accuracy    <       0.04594646 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.19E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.6 secs

     total energy              =     -29.21943300 Ry
     Harris-Foulkes estimate   =     -29.22031634 Ry
     estimated scf accuracy    <       0.00650836 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.10E-05,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.7 secs

     total energy              =     -29.21991273 Ry
     Harris-Foulkes estimate   =     -29.21994391 Ry
     estimated scf accuracy    <       0.00082029 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        0.8 secs

     total energy              =     -29.21995477 Ry
     Harris-Foulkes estimate   =     -29.21996819 Ry
     estimated scf accuracy    <       0.00009068 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.32E-07,  avg # of iterations =  2.3

     total cpu time spent up to now is        0.9 secs

     total energy              =     -29.21995746 Ry
     Harris-Foulkes estimate   =     -29.21996109 Ry
     estimated scf accuracy    <       0.00002386 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.14E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.0 secs

     total energy              =     -29.21995993 Ry
     Harris-Foulkes estimate   =     -29.21996102 Ry
     estimated scf accuracy    <       0.00000885 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.21E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        1.0 secs

     total energy              =     -29.21996046 Ry
     Harris-Foulkes estimate   =     -29.21996045 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 11     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.87E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is        1.1 secs

     total energy              =     -29.21996048 Ry
     Harris-Foulkes estimate   =     -29.21996052 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration # 12     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.87E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.21996050 Ry
     Harris-Foulkes estimate   =     -29.21996050 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 13     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.89E-11,  avg # of iterations =  1.7

     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):

    -7.0788  -6.5549  -5.7171  -4.5660  -3.1468  -1.4536   0.5133   1.7887
     4.3700   5.5246   5.9956   6.2186   6.7549   7.2262   7.5006

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

    -4.7553  -4.2389  -3.4158  -2.2854  -0.8943  -0.2549   0.2241   0.8007
     1.0426   2.1355   2.7204   3.5260   3.8937   5.1679   6.5175

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

    -2.4877  -1.9829  -1.1748  -0.0654   1.2965   1.3319   1.7996   2.5507
     2.7203   2.8088   3.4484   3.5990   4.1264   4.9123   4.9359

     the Fermi energy is     3.4735 ev

!    total energy              =     -29.21996050 Ry
     Harris-Foulkes estimate   =     -29.21996050 Ry
     estimated scf accuracy    <          4.6E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.01253255 Ry
     hartree contribution      =      97.74834220 Ry
     xc contribution           =     -11.20678862 Ry
     ewald contribution        =      66.25386160 Ry
     smearing contrib. (-TS)   =      -0.00284313 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    0.01013774
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00112627
     atom    3 type  1   force =     0.00000000    0.00000000    0.00255585
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00255585
     atom    6 type  1   force =     0.00000000    0.00000000    0.00112627
     atom    7 type  1   force =     0.00000000    0.00000000   -0.01013774

     Total force =     0.014871     Total SCF correction =     0.000029

     BFGS Geometry Optimization

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

     energy   new            =     -29.2199605024 Ry

     new trust radius        =       0.0101377419 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.119408409
Al       0.000000000   0.000000000  -1.414425372
Al       0.500000000   0.500000000  -0.706625064
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706625064
Al       0.000000000   0.000000000   1.414425372
Al       0.500000000   0.500000000   2.119408409



     Writing output data file pwscf.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):  1.784E-06 0.000E+00

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     4.2 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 =  6.16E-08,  avg # of iterations =  2.0

     negative rho (up, down):  2.914E-07 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -29.22017129 Ry
     Harris-Foulkes estimate   =     -29.22017637 Ry
     estimated scf accuracy    <       0.00001296 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.17E-08,  avg # of iterations =  2.7

     negative rho (up, down):  1.173E-07 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -29.22017070 Ry
     Harris-Foulkes estimate   =     -29.22017413 Ry
     estimated scf accuracy    <       0.00001362 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.17E-08,  avg # of iterations =  2.0

     negative rho (up, down):  2.738E-08 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -29.22016996 Ry
     Harris-Foulkes estimate   =     -29.22017641 Ry
     estimated scf accuracy    <       0.00007894 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.17E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.8 secs

     total energy              =     -29.22017324 Ry
     Harris-Foulkes estimate   =     -29.22017352 Ry
     estimated scf accuracy    <       0.00000185 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.82E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.9 secs

     total energy              =     -29.22017342 Ry
     Harris-Foulkes estimate   =     -29.22017339 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.48E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22017344 Ry
     Harris-Foulkes estimate   =     -29.22017343 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.68E-11,  avg # of iterations =  2.3

     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):

    -7.0838  -6.5614  -5.7285  -4.5718  -3.1456  -1.4515   0.5171   1.7927
     4.3755   5.5194   5.9886   6.2244   6.7417   7.2241   7.5026

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

    -4.7604  -4.2454  -3.4272  -2.2913  -0.8933  -0.2600   0.2175   0.8026
     1.0309   2.1292   2.7240   3.5269   3.8967   5.1704   6.5227

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

    -2.4928  -1.9895  -1.1865  -0.0716   1.2972   1.3267   1.7927   2.5380
     2.7152   2.8076   3.4448   3.5919   4.1161   4.9139   4.9393

     the Fermi energy is     3.4722 ev

!    total energy              =     -29.22017344 Ry
     Harris-Foulkes estimate   =     -29.22017344 Ry
     estimated scf accuracy    <          7.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.37596092 Ry
     hartree contribution      =      97.92891243 Ry
     xc contribution           =     -11.20942485 Ry
     ewald contribution        =      66.43919263 Ry
     smearing contrib. (-TS)   =      -0.00289273 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    0.00948799
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00038799
     atom    3 type  1   force =     0.00000000    0.00000000    0.00221929
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00221929
     atom    6 type  1   force =     0.00000000    0.00000000    0.00038799
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00948799

     Total force =     0.013791     Total SCF correction =     0.000126

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

     energy   old            =     -29.2199605024 Ry
     energy   new            =     -29.2201734371 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.865
     new trust radius        =       0.0111515161 bohr
     new conv_thr            =       0.0000000002 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.117305658
Al       0.000000000   0.000000000  -1.414555684
Al       0.500000000   0.500000000  -0.706121724
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706121724
Al       0.000000000   0.000000000   1.414555684
Al       0.500000000   0.500000000   2.117305658



     Writing output data file pwscf.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):  2.258E-06 0.000E+00

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     4.3 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 =  7.08E-08,  avg # of iterations =  1.7

     negative rho (up, down):  3.999E-07 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -29.22038570 Ry
     Harris-Foulkes estimate   =     -29.22039148 Ry
     estimated scf accuracy    <       0.00001471 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  2.7

     negative rho (up, down):  2.491E-07 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -29.22038220 Ry
     Harris-Foulkes estimate   =     -29.22039091 Ry
     estimated scf accuracy    <       0.00006324 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.307E-08 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22038625 Ry
     Harris-Foulkes estimate   =     -29.22039016 Ry
     estimated scf accuracy    <       0.00004756 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.00E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22038818 Ry
     Harris-Foulkes estimate   =     -29.22038841 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.02E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22038835 Ry
     Harris-Foulkes estimate   =     -29.22038832 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.34E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.7 secs

     total energy              =     -29.22038838 Ry
     Harris-Foulkes estimate   =     -29.22038837 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.31E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.22038838 Ry
     Harris-Foulkes estimate   =     -29.22038838 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.26E-11,  avg # of iterations =  1.7

     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):

    -7.0895  -6.5687  -5.7406  -4.5779  -3.1443  -1.4492   0.5214   1.7970
     4.3816   5.5134   5.9806   6.2305   6.7278   7.2215   7.5045

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

    -4.7661  -4.2527  -3.4394  -2.2976  -0.8924  -0.2657   0.2101   0.8046
     1.0185   2.1225   2.7279   3.5278   3.9002   5.1730   6.5285

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

    -2.4985  -1.9968  -1.1988  -0.0781   1.2978   1.3209   1.7850   2.5245
     2.7094   2.8061   3.4410   3.5844   4.1052   4.9154   4.9429

     the Fermi energy is     3.4709 ev

!    total energy              =     -29.22038838 Ry
     Harris-Foulkes estimate   =     -29.22038838 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.78621891 Ry
     hartree contribution      =      98.13191055 Ry
     xc contribution           =     -11.21232444 Ry
     ewald contribution        =      66.64918909 Ry
     smearing contrib. (-TS)   =      -0.00294467 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    0.00879077
     atom    2 type  1   force =     0.00000000    0.00000000    0.00036227
     atom    3 type  1   force =     0.00000000    0.00000000    0.00190365
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00190365
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00036227
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00879077

     Total force =     0.012730     Total SCF correction =     0.000009

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

     energy   old            =     -29.2201734371 Ry
     energy   new            =     -29.2203883776 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0167272742 bohr
     new conv_thr            =       0.0000000002 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.114151533
Al       0.000000000   0.000000000  -1.414549832
Al       0.500000000   0.500000000  -0.705408941
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.705408941
Al       0.000000000   0.000000000   1.414549832
Al       0.500000000   0.500000000   2.114151533



     Writing output data file pwscf.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):  7.297E-06 0.000E+00

     total cpu time spent up to now is        2.9 secs

     per-process dynamical memory:     4.3 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):  2.616E-06 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -29.22067237 Ry
     Harris-Foulkes estimate   =     -29.22068429 Ry
     estimated scf accuracy    <       0.00003046 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.45E-07,  avg # of iterations =  2.3

     negative rho (up, down):  1.034E-06 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -29.22067513 Ry
     Harris-Foulkes estimate   =     -29.22067996 Ry
     estimated scf accuracy    <       0.00001661 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.91E-08,  avg # of iterations =  2.3

     negative rho (up, down):  6.094E-07 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -29.22067434 Ry
     Harris-Foulkes estimate   =     -29.22068072 Ry
     estimated scf accuracy    <       0.00005991 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.91E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.536E-08 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -29.22067763 Ry
     Harris-Foulkes estimate   =     -29.22067900 Ry
     estimated scf accuracy    <       0.00001509 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.18E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22067840 Ry
     Harris-Foulkes estimate   =     -29.22067831 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.43E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22067845 Ry
     Harris-Foulkes estimate   =     -29.22067847 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.90E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22067847 Ry
     Harris-Foulkes estimate   =     -29.22067849 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.90E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22067848 Ry
     Harris-Foulkes estimate   =     -29.22067848 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.99E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is        3.7 secs

     total energy              =     -29.22067848 Ry
     Harris-Foulkes estimate   =     -29.22067848 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.99E-11,  avg # of iterations =  1.7

     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):

    -7.0985  -6.5800  -5.7578  -4.5866  -3.1429  -1.4458   0.5278   1.8036
     4.3909   5.5041   5.9682   6.2397   6.7079   7.2171   7.5077

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

    -4.7750  -4.2641  -3.4566  -2.3066  -0.8914  -0.2747   0.1985   0.8077
     1.0010   2.1129   2.7339   3.5288   3.9054   5.1769   6.5374

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

    -2.5075  -2.0083  -1.2164  -0.0875   1.2982   1.3117   1.7730   2.5054
     2.7002   2.8035   3.4351   3.5736   4.0897   4.9170   4.9486

     the Fermi energy is     3.4688 ev

!    total energy              =     -29.22067848 Ry
     Harris-Foulkes estimate   =     -29.22067848 Ry
     estimated scf accuracy    <          8.9E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -183.42696369 Ry
     hartree contribution      =      98.44953259 Ry
     xc contribution           =     -11.21670532 Ry
     ewald contribution        =      66.97647231 Ry
     smearing contrib. (-TS)   =      -0.00301437 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    0.00777648
     atom    2 type  1   force =     0.00000000    0.00000000    0.00139402
     atom    3 type  1   force =     0.00000000    0.00000000    0.00149174
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00149174
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00139402
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00777648

     Total force =     0.011370     Total SCF correction =     0.000016

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

     energy   old            =     -29.2203883776 Ry
     energy   new            =     -29.2206784821 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0250909113 bohr
     new conv_thr            =       0.0000000003 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.109420344
Al       0.000000000   0.000000000  -1.414245380
Al       0.500000000   0.500000000  -0.704391345
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.704391345
Al       0.000000000   0.000000000   1.414245380
Al       0.500000000   0.500000000   2.109420344



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000288
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000291

     negative rho (up, down):  1.854E-05 0.000E+00

     total cpu time spent up to now is        3.8 secs

     per-process dynamical memory:     4.3 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):  8.036E-06 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =     -29.22103756 Ry
     Harris-Foulkes estimate   =     -29.22106416 Ry
     estimated scf accuracy    <       0.00006701 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.19E-07,  avg # of iterations =  2.0

     negative rho (up, down):  5.168E-06 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -29.22104074 Ry
     Harris-Foulkes estimate   =     -29.22105647 Ry
     estimated scf accuracy    <       0.00006090 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.90E-07,  avg # of iterations =  2.0

     negative rho (up, down):  3.769E-06 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -29.22103925 Ry
     Harris-Foulkes estimate   =     -29.22106081 Ry
     estimated scf accuracy    <       0.00024096 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.90E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.199E-07 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -29.22105068 Ry
     Harris-Foulkes estimate   =     -29.22105216 Ry
     estimated scf accuracy    <       0.00001363 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.3 secs

     total energy              =     -29.22105162 Ry
     Harris-Foulkes estimate   =     -29.22105143 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.12E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        4.4 secs

     total energy              =     -29.22105173 Ry
     Harris-Foulkes estimate   =     -29.22105173 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        4.4 secs

     total energy              =     -29.22105176 Ry
     Harris-Foulkes estimate   =     -29.22105178 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.61E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        4.5 secs

     total energy              =     -29.22105177 Ry
     Harris-Foulkes estimate   =     -29.22105177 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.83E-12,  avg # of iterations =  3.3

     total cpu time spent up to now is        4.6 secs

     total energy              =     -29.22105177 Ry
     Harris-Foulkes estimate   =     -29.22105177 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.83E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

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

    -7.1125  -6.5978  -5.7822  -4.5990  -3.1414  -1.4407   0.5374   1.8136
     4.4052   5.4894   5.9486   6.2530   6.6796   7.2096   7.5128

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

    -4.7890  -4.2818  -3.4813  -2.3194  -0.8906  -0.2889   0.1804   0.8123
     0.9760   2.0992   2.7427   3.5296   3.9135   5.1824   6.5510

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

    -2.5216  -2.0263  -1.2414  -0.1009   1.2973   1.2981   1.7540   2.4780
     2.6859   2.7989   3.4263   3.5583   4.0675   4.9184   4.9570

     the Fermi energy is     3.4654 ev

!    total energy              =     -29.22105177 Ry
     Harris-Foulkes estimate   =     -29.22105177 Ry
     estimated scf accuracy    <          4.3E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -184.42601737 Ry
     hartree contribution      =      98.94515292 Ry
     xc contribution           =     -11.22332557 Ry
     ewald contribution        =      67.48625113 Ry
     smearing contrib. (-TS)   =      -0.00311289 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    0.00629204
     atom    2 type  1   force =     0.00000000    0.00000000    0.00280770
     atom    3 type  1   force =     0.00000000    0.00000000    0.00097010
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00097010
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00280770
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00629204

     Total force =     0.009840     Total SCF correction =     0.000011

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

     energy   old            =     -29.2206784821 Ry
     energy   new            =     -29.2210517739 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0376363669 bohr
     new conv_thr            =       0.0000000004 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.102323562
Al       0.000000000   0.000000000  -1.413319671
Al       0.500000000   0.500000000  -0.702926056
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.702926056
Al       0.000000000   0.000000000   1.413319671
Al       0.500000000   0.500000000   2.102323562



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000291
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000289

     negative rho (up, down):  4.108E-05 0.000E+00

     total cpu time spent up to now is        4.8 secs

     per-process dynamical memory:     4.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.3

     negative rho (up, down):  2.062E-05 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -29.22145747 Ry
     Harris-Foulkes estimate   =     -29.22151606 Ry
     estimated scf accuracy    <       0.00014574 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.94E-07,  avg # of iterations =  2.3

     negative rho (up, down):  1.650E-05 0.000E+00

     total cpu time spent up to now is        5.0 secs

     total energy              =     -29.22144098 Ry
     Harris-Foulkes estimate   =     -29.22151381 Ry
     estimated scf accuracy    <       0.00041091 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.94E-07,  avg # of iterations =  2.3

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

     total cpu time spent up to now is        5.1 secs

     total energy              =     -29.22145942 Ry
     Harris-Foulkes estimate   =     -29.22151776 Ry
     estimated scf accuracy    <       0.00068027 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.94E-07,  avg # of iterations =  2.0

     negative rho (up, down):  3.737E-06 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -29.22148944 Ry
     Harris-Foulkes estimate   =     -29.22149113 Ry
     estimated scf accuracy    <       0.00001300 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.19E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is        5.2 secs

     total energy              =     -29.22149073 Ry
     Harris-Foulkes estimate   =     -29.22149037 Ry
     estimated scf accuracy    <       0.00000124 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.91E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        5.3 secs

     total energy              =     -29.22149092 Ry
     Harris-Foulkes estimate   =     -29.22149091 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        5.4 secs

     total energy              =     -29.22149095 Ry
     Harris-Foulkes estimate   =     -29.22149102 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.42E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        5.5 secs

     total energy              =     -29.22149099 Ry
     Harris-Foulkes estimate   =     -29.22149099 Ry
     estimated scf accuracy    <          8.1E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.86E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        5.5 secs

     total energy              =     -29.22149099 Ry
     Harris-Foulkes estimate   =     -29.22149099 Ry
     estimated scf accuracy    <          5.4E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.59E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.6 secs

     End of self-consistent calculation

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

    -7.1346  -6.6254  -5.8169  -4.6167  -3.1402  -1.4334   0.5519   1.8287
     4.4271   5.4661   5.9179   6.2721   6.6392   7.1966   7.5209

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

    -4.8111  -4.3095  -3.5162  -2.3377  -0.8905  -0.3112   0.1521   0.8189
     0.9405   2.0797   2.7558   3.5300   3.9259   5.1905   6.5717

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

    -2.5438  -2.0543  -1.2771  -0.1200   1.2744   1.2969   1.7244   2.4391
     2.6633   2.7905   3.4134   3.5364   4.0360   4.9190   4.9699

     the Fermi energy is     3.4602 ev

!    total energy              =     -29.22149099 Ry
     Harris-Foulkes estimate   =     -29.22149099 Ry
     estimated scf accuracy    <          3.6E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -185.98709506 Ry
     hartree contribution      =      99.71975503 Ry
     xc contribution           =     -11.23334063 Ry
     ewald contribution        =      68.28245065 Ry
     smearing contrib. (-TS)   =      -0.00326098 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    0.00411023
     atom    2 type  1   force =     0.00000000    0.00000000    0.00472766
     atom    3 type  1   force =     0.00000000    0.00000000    0.00032917
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00032917
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00472766
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00411023

     Total force =     0.008872     Total SCF correction =     0.000010

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

     energy   old            =     -29.2210517739 Ry
     energy   new            =     -29.2214909918 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0564545504 bohr
     new conv_thr            =       0.0000000004 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.091678388
Al       0.000000000   0.000000000  -1.411069020
Al       0.500000000   0.500000000  -0.700801833
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.700801833
Al       0.000000000   0.000000000   1.411069020
Al       0.500000000   0.500000000   2.091678388



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000289
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000284

     negative rho (up, down):  8.327E-05 0.000E+00

     total cpu time spent up to now is        5.7 secs

     per-process dynamical memory:     4.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.3

     negative rho (up, down):  4.470E-05 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =     -29.22183139 Ry
     Harris-Foulkes estimate   =     -29.22197028 Ry
     estimated scf accuracy    <       0.00033793 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.61E-06,  avg # of iterations =  3.3

     negative rho (up, down):  3.883E-05 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -29.22175065 Ry
     Harris-Foulkes estimate   =     -29.22201154 Ry
     estimated scf accuracy    <       0.00192600 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.61E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.859E-05 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -29.22186346 Ry
     Harris-Foulkes estimate   =     -29.22196688 Ry
     estimated scf accuracy    <       0.00115161 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.61E-06,  avg # of iterations =  2.7

     negative rho (up, down):  1.061E-05 0.000E+00

     total cpu time spent up to now is        6.1 secs

     total energy              =     -29.22191601 Ry
     Harris-Foulkes estimate   =     -29.22191835 Ry
     estimated scf accuracy    <       0.00001927 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.17E-08,  avg # of iterations =  1.7

     negative rho (up, down):  1.193E-07 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -29.22191816 Ry
     Harris-Foulkes estimate   =     -29.22191744 Ry
     estimated scf accuracy    <       0.00000269 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is        6.3 secs

     total energy              =     -29.22191858 Ry
     Harris-Foulkes estimate   =     -29.22191844 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        6.4 secs

     total energy              =     -29.22191863 Ry
     Harris-Foulkes estimate   =     -29.22191867 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.11E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        6.4 secs

     total energy              =     -29.22191866 Ry
     Harris-Foulkes estimate   =     -29.22191866 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.16E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is        6.5 secs

     total energy              =     -29.22191866 Ry
     Harris-Foulkes estimate   =     -29.22191866 Ry
     estimated scf accuracy    <          4.9E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.34E-12,  avg # of iterations =  2.7

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

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

    -7.1699  -6.6684  -5.8654  -4.6416  -3.1401  -1.4228   0.5736   1.8517
     4.4609   5.4288   5.8699   6.2988   6.5828   7.1742   7.5340

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

    -4.8463  -4.3526  -3.5651  -2.3635  -0.8922  -0.3468   0.1078   0.8285
     0.8908   2.0521   2.7754   3.5291   3.9450   5.2018   6.6034

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

    -2.5792  -2.0981  -1.3270  -0.1469   1.2380   1.2932   1.6780   2.3845
     2.6272   2.7747   3.3952   3.5054   3.9919   4.9172   4.9895

     the Fermi energy is     3.4519 ev

!    total energy              =     -29.22191866 Ry
     Harris-Foulkes estimate   =     -29.22191866 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -188.44925731 Ry
     hartree contribution      =     100.94180906 Ry
     xc contribution           =     -11.24850755 Ry
     ewald contribution        =      69.53753694 Ry
     smearing contrib. (-TS)   =      -0.00349979 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    0.00091658
     atom    2 type  1   force =     0.00000000    0.00000000    0.00724437
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00038904
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00038904
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00724437
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00091658

     Total force =     0.010341     Total SCF correction =     0.000004

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

     energy   old            =     -29.2214909918 Ry
     energy   new            =     -29.2219186593 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0548228884 bohr
     new conv_thr            =       0.0000000004 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.081340883
Al       0.000000000   0.000000000  -1.407406666
Al       0.500000000   0.500000000  -0.698799515
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.698799515
Al       0.000000000   0.000000000   1.407406666
Al       0.500000000   0.500000000   2.081340883



     Writing output data file pwscf.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):  8.274E-05 0.000E+00

     total cpu time spent up to now is        6.7 secs

     per-process dynamical memory:     4.3 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):  4.369E-05 0.000E+00

     total cpu time spent up to now is        6.9 secs

     total energy              =     -29.22204044 Ry
     Harris-Foulkes estimate   =     -29.22221252 Ry
     estimated scf accuracy    <       0.00039610 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.89E-06,  avg # of iterations =  3.7

     negative rho (up, down):  3.951E-05 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -29.22184382 Ry
     Harris-Foulkes estimate   =     -29.22241548 Ry
     estimated scf accuracy    <       0.00580131 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.89E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.935E-05 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -29.22213731 Ry
     Harris-Foulkes estimate   =     -29.22219693 Ry
     estimated scf accuracy    <       0.00054747 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.89E-06,  avg # of iterations =  1.3

     negative rho (up, down):  9.628E-06 0.000E+00

     total cpu time spent up to now is        7.1 secs

     total energy              =     -29.22216710 Ry
     Harris-Foulkes estimate   =     -29.22216754 Ry
     estimated scf accuracy    <       0.00001147 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.46E-08,  avg # of iterations =  2.3

     negative rho (up, down):  1.452E-07 0.000E+00

     total cpu time spent up to now is        7.2 secs

     total energy              =     -29.22216895 Ry
     Harris-Foulkes estimate   =     -29.22216835 Ry
     estimated scf accuracy    <       0.00000296 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.41E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is        7.3 secs

     total energy              =     -29.22216936 Ry
     Harris-Foulkes estimate   =     -29.22216921 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.3 secs

     total energy              =     -29.22216939 Ry
     Harris-Foulkes estimate   =     -29.22216941 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.48E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.4 secs

     total energy              =     -29.22216940 Ry
     Harris-Foulkes estimate   =     -29.22216940 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.85E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        7.5 secs

     total energy              =     -29.22216941 Ry
     Harris-Foulkes estimate   =     -29.22216941 Ry
     estimated scf accuracy    <          5.5E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.62E-12,  avg # of iterations =  1.7

     total cpu time spent up to now is        7.6 secs

     End of self-consistent calculation

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

    -7.2074  -6.7119  -5.9064  -4.6637  -3.1431  -1.4132   0.5944   1.8741
     4.4951   5.3890   5.8217   6.3229   6.5350   7.1487   7.5481

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

    -4.8838  -4.3962  -3.6065  -2.3865  -0.8970  -0.3848   0.0630   0.8372
     0.8489   2.0275   2.7938   3.5255   3.9641   5.2116   6.6354

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

    -2.6170  -2.1422  -1.3694  -0.1710   1.1991   1.2863   1.6313   2.3383
     2.5887   2.7554   3.3791   3.4779   3.9543   4.9108   5.0084

     the Fermi energy is     3.4433 ev

!    total energy              =     -29.22216941 Ry
     Harris-Foulkes estimate   =     -29.22216941 Ry
     estimated scf accuracy    <          5.8E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -191.04640161 Ry
     hartree contribution      =     102.23160855 Ry
     xc contribution           =     -11.26331871 Ry
     ewald contribution        =      70.85967648 Ry
     smearing contrib. (-TS)   =      -0.00373411 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   -0.00187834
     atom    2 type  1   force =     0.00000000    0.00000000    0.00892509
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00070604
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00070604
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00892509
     atom    7 type  1   force =     0.00000000    0.00000000    0.00187834

     Total force =     0.012937     Total SCF correction =     0.000002

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

     energy   old            =     -29.2219186593 Ry
     energy   new            =     -29.2221694052 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0354446962 bohr
     new conv_thr            =       0.0000000003 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.074657366
Al       0.000000000   0.000000000  -1.403102566
Al       0.500000000   0.500000000  -0.697506573
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.697506573
Al       0.000000000   0.000000000   1.403102566
Al       0.500000000   0.500000000   2.074657366



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000288
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000294

     negative rho (up, down):  4.086E-05 0.000E+00

     total cpu time spent up to now is        7.7 secs

     per-process dynamical memory:     4.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.3

     negative rho (up, down):  2.164E-05 0.000E+00

     total cpu time spent up to now is        7.8 secs

     total energy              =     -29.22226943 Ry
     Harris-Foulkes estimate   =     -29.22241281 Ry
     estimated scf accuracy    <       0.00030998 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-06,  avg # of iterations =  3.3

     negative rho (up, down):  1.986E-05 0.000E+00

     total cpu time spent up to now is        7.9 secs

     total energy              =     -29.22203860 Ry
     Harris-Foulkes estimate   =     -29.22270505 Ry
     estimated scf accuracy    <       0.00766888 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.48E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.456E-05 0.000E+00

     total cpu time spent up to now is        8.0 secs

     total energy              =     -29.22237885 Ry
     Harris-Foulkes estimate   =     -29.22240193 Ry
     estimated scf accuracy    <       0.00017273 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.23E-07,  avg # of iterations =  1.0

     negative rho (up, down):  9.080E-07 0.000E+00

     total cpu time spent up to now is        8.1 secs

     total energy              =     -29.22239014 Ry
     Harris-Foulkes estimate   =     -29.22238975 Ry
     estimated scf accuracy    <       0.00000514 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  2.7

     negative rho (up, down):  1.822E-08 0.000E+00

     total cpu time spent up to now is        8.2 secs

     total energy              =     -29.22239107 Ry
     Harris-Foulkes estimate   =     -29.22239114 Ry
     estimated scf accuracy    <       0.00000330 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.57E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.2 secs

     total energy              =     -29.22239119 Ry
     Harris-Foulkes estimate   =     -29.22239117 Ry
     estimated scf accuracy    <       0.00000047 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.24E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        8.3 secs

     total energy              =     -29.22239124 Ry
     Harris-Foulkes estimate   =     -29.22239129 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.94E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.4 secs

     total energy              =     -29.22239127 Ry
     Harris-Foulkes estimate   =     -29.22239128 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.31E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.4 secs

     total energy              =     -29.22239127 Ry
     Harris-Foulkes estimate   =     -29.22239128 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.18E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        8.5 secs

     total energy              =     -29.22239128 Ry
     Harris-Foulkes estimate   =     -29.22239128 Ry
     estimated scf accuracy    <          4.5E-09 Ry

     iteration # 11     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is        8.6 secs

     total energy              =     -29.22239128 Ry
     Harris-Foulkes estimate   =     -29.22239128 Ry
     estimated scf accuracy    <          4.1E-10 Ry

     iteration # 12     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.93E-12,  avg # of iterations =  2.7

     total cpu time spent up to now is        8.7 secs

     End of self-consistent calculation

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

    -7.2358  -6.7409  -5.9251  -4.6757  -3.1489  -1.4079   0.6074   1.8881
     4.5192   5.3590   5.7901   6.3379   6.5137   7.1283   7.5598

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

    -4.9121  -4.4253  -3.6255  -2.3991  -0.9041  -0.4134   0.0332   0.8298
     0.8420   2.0142   2.8048   3.5197   3.9763   5.2163   6.6579

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

    -2.6456  -2.1717  -1.3889  -0.1843   1.1698   1.2778   1.6006   2.3173
     2.5596   2.7403   3.3694   3.4628   3.9366   4.9008   5.0202

     the Fermi energy is     3.4373 ev

!    total energy              =     -29.22239128 Ry
     Harris-Foulkes estimate   =     -29.22239128 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -192.99144457 Ry
     hartree contribution      =     103.19844480 Ry
     xc contribution           =     -11.27283305 Ry
     ewald contribution        =      71.84728058 Ry
     smearing contrib. (-TS)   =      -0.00383905 Ry

     convergence has been achieved in  12 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00308517
     atom    2 type  1   force =     0.00000000    0.00000000    0.00883815
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00044878
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00044878
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00883815
     atom    7 type  1   force =     0.00000000    0.00000000    0.00308517

     Total force =     0.013254     Total SCF correction =     0.000019

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

     energy   old            =     -29.2221694052 Ry
     energy   new            =     -29.2223912766 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0389891658 bohr
     new conv_thr            =       0.0000000002 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.067305497
Al       0.000000000   0.000000000  -1.395991125
Al       0.500000000   0.500000000  -0.695977063
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.695977063
Al       0.000000000   0.000000000   1.395991125
Al       0.500000000   0.500000000   2.067305497



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000294
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000300

     negative rho (up, down):  5.038E-05 0.000E+00

     total cpu time spent up to now is        8.8 secs

     per-process dynamical memory:     4.4 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):  2.749E-05 0.000E+00

     total cpu time spent up to now is        8.9 secs

     total energy              =     -29.22241639 Ry
     Harris-Foulkes estimate   =     -29.22278474 Ry
     estimated scf accuracy    <       0.00077415 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  3.3

     negative rho (up, down):  2.551E-05 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =     -29.22175105 Ry
     Harris-Foulkes estimate   =     -29.22366821 Ry
     estimated scf accuracy    <       0.02305873 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.905E-05 0.000E+00

     total cpu time spent up to now is        9.1 secs

     total energy              =     -29.22271777 Ry
     Harris-Foulkes estimate   =     -29.22274835 Ry
     estimated scf accuracy    <       0.00018919 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.01E-07,  avg # of iterations =  1.3

     negative rho (up, down):  4.274E-06 0.000E+00

     total cpu time spent up to now is        9.2 secs

     total energy              =     -29.22273390 Ry
     Harris-Foulkes estimate   =     -29.22273312 Ry
     estimated scf accuracy    <       0.00000719 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.42E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is        9.3 secs

     total energy              =     -29.22273512 Ry
     Harris-Foulkes estimate   =     -29.22273475 Ry
     estimated scf accuracy    <       0.00000205 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.75E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.3 secs

     total energy              =     -29.22273535 Ry
     Harris-Foulkes estimate   =     -29.22273542 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 =  1.3

     total cpu time spent up to now is        9.4 secs

     total energy              =     -29.22273536 Ry
     Harris-Foulkes estimate   =     -29.22273537 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.32E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is        9.5 secs

     total energy              =     -29.22273539 Ry
     Harris-Foulkes estimate   =     -29.22273540 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.96E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        9.6 secs

     total energy              =     -29.22273539 Ry
     Harris-Foulkes estimate   =     -29.22273539 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.34E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is        9.6 secs

     total energy              =     -29.22273539 Ry
     Harris-Foulkes estimate   =     -29.22273539 Ry
     estimated scf accuracy    <          7.8E-10 Ry

     iteration # 11     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.73E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.7 secs

     total energy              =     -29.22273539 Ry
     Harris-Foulkes estimate   =     -29.22273539 Ry
     estimated scf accuracy    <          2.4E-10 Ry

     iteration # 12     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.12E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.8 secs

     End of self-consistent calculation

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

    -7.2726  -6.7737  -5.9365  -4.6861  -3.1596  -1.4031   0.6208   1.9026
     4.5480   5.3205   5.7552   6.3543   6.5016   7.1011   7.5763

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

    -4.9488  -4.4582  -3.6373  -2.4102  -0.9164  -0.4502  -0.0003   0.8183
     0.8463   2.0024   2.8155   3.5096   3.9897   5.2194   6.6848

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

    -2.6825  -2.2050  -1.4011  -0.1962   1.1321   1.2639   1.5665   2.3050
     2.5221   2.7210   3.3591   3.4496   3.9249   4.8830   5.0325

     the Fermi energy is     3.4301 ev

!    total energy              =     -29.22273539 Ry
     Harris-Foulkes estimate   =     -29.22273539 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -195.46671080 Ry
     hartree contribution      =     104.42996546 Ry
     xc contribution           =     -11.28322515 Ry
     ewald contribution        =      73.10112876 Ry
     smearing contrib. (-TS)   =      -0.00389366 Ry

     convergence has been achieved in  12 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00361050
     atom    2 type  1   force =     0.00000000    0.00000000    0.00720187
     atom    3 type  1   force =     0.00000000    0.00000000    0.00038869
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00038869
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00720187
     atom    7 type  1   force =     0.00000000    0.00000000    0.00361050

     Total force =     0.011406     Total SCF correction =     0.000001

     number of scf cycles    =  10
     number of bfgs steps    =   9

     energy   old            =     -29.2223912766 Ry
     energy   new            =     -29.2227353916 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0584837488 bohr
     new conv_thr            =       0.0000000003 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.059902228
Al       0.000000000   0.000000000  -1.384963321
Al       0.500000000   0.500000000  -0.694023871
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.694023871
Al       0.000000000   0.000000000   1.384963321
Al       0.500000000   0.500000000   2.059902228



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000300
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000300

     negative rho (up, down):  5.569E-05 0.000E+00

     total cpu time spent up to now is        9.9 secs

     per-process dynamical memory:     4.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.3

     negative rho (up, down):  3.034E-05 0.000E+00

     total cpu time spent up to now is       10.0 secs

     total energy              =     -29.22235491 Ry
     Harris-Foulkes estimate   =     -29.22322726 Ry
     estimated scf accuracy    <       0.00181619 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.65E-06,  avg # of iterations =  3.3

     negative rho (up, down):  2.795E-05 0.000E+00

     total cpu time spent up to now is       10.1 secs

     total energy              =     -29.22072802 Ry
     Harris-Foulkes estimate   =     -29.22541167 Ry
     estimated scf accuracy    <       0.05709052 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.65E-06,  avg # of iterations =  3.0

     negative rho (up, down):  1.953E-05 0.000E+00

     total cpu time spent up to now is       10.2 secs

     total energy              =     -29.22307916 Ry
     Harris-Foulkes estimate   =     -29.22311894 Ry
     estimated scf accuracy    <       0.00021269 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  1.7

     negative rho (up, down):  8.627E-06 0.000E+00

     total cpu time spent up to now is       10.3 secs

     total energy              =     -29.22310240 Ry
     Harris-Foulkes estimate   =     -29.22310281 Ry
     estimated scf accuracy    <       0.00001572 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.48E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.008E-07 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =     -29.22310492 Ry
     Harris-Foulkes estimate   =     -29.22310379 Ry
     estimated scf accuracy    <       0.00000346 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is       10.5 secs

     total energy              =     -29.22310515 Ry
     Harris-Foulkes estimate   =     -29.22310521 Ry
     estimated scf accuracy    <       0.00000044 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.07E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.5 secs

     total energy              =     -29.22310524 Ry
     Harris-Foulkes estimate   =     -29.22310527 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.65E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.6 secs

     total energy              =     -29.22310527 Ry
     Harris-Foulkes estimate   =     -29.22310527 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.34E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is       10.7 secs

     total energy              =     -29.22310527 Ry
     Harris-Foulkes estimate   =     -29.22310527 Ry
     estimated scf accuracy    <          7.9E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.77E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.8 secs

     End of self-consistent calculation

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

    -7.3194  -6.8084  -5.9337  -4.6918  -3.1766  -1.4001   0.6329   1.9162
     4.5805   5.2713   5.7191   6.3709   6.5069   7.0654   7.5992

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

    -4.9955  -4.4930  -3.6349  -2.4166  -0.9354  -0.4967  -0.0355   0.8213
     0.8489   1.9960   2.8242   3.4940   4.0032   5.2191   6.7148

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

    -2.7296  -2.2403  -1.3989  -0.2033   1.0840   1.2435   1.5309   2.3091
     2.4746   2.6980   3.3490   3.4426   3.9252   4.8554   5.0436

     the Fermi energy is     3.4227 ev

!    total energy              =     -29.22310527 Ry
     Harris-Foulkes estimate   =     -29.22310527 Ry
     estimated scf accuracy    <          2.4E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -198.52319473 Ry
     hartree contribution      =     105.95194120 Ry
     xc contribution           =     -11.29369615 Ry
     ewald contribution        =      74.64567707 Ry
     smearing contrib. (-TS)   =      -0.00383266 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   -0.00282983
     atom    2 type  1   force =     0.00000000    0.00000000    0.00296334
     atom    3 type  1   force =     0.00000000    0.00000000    0.00210427
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00210427
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00296334
     atom    7 type  1   force =     0.00000000    0.00000000    0.00282983

     Total force =     0.006514     Total SCF correction =     0.000006

     number of scf cycles    =  11
     number of bfgs steps    =  10

     energy   old            =     -29.2227353916 Ry
     energy   new            =     -29.2231052714 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0210216753 bohr
     new conv_thr            =       0.0000000003 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.060233530
Al       0.000000000   0.000000000  -1.380999436
Al       0.500000000   0.500000000  -0.693312454
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.693312454
Al       0.000000000   0.000000000   1.380999436
Al       0.500000000   0.500000000   2.060233530



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000300
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000297

     negative rho (up, down):  1.718E-06 0.000E+00

     total cpu time spent up to now is       10.9 secs

     per-process dynamical memory:     4.4 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):  9.146E-07 0.000E+00

     total cpu time spent up to now is       11.0 secs

     total energy              =     -29.22308844 Ry
     Harris-Foulkes estimate   =     -29.22322611 Ry
     estimated scf accuracy    <       0.00028726 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.37E-06,  avg # of iterations =  3.3

     negative rho (up, down):  8.378E-07 0.000E+00

     total cpu time spent up to now is       11.1 secs

     total energy              =     -29.22283875 Ry
     Harris-Foulkes estimate   =     -29.22355630 Ry
     estimated scf accuracy    <       0.00875218 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.37E-06,  avg # of iterations =  3.0

     negative rho (up, down):  3.635E-07 0.000E+00

     total cpu time spent up to now is       11.2 secs

     total energy              =     -29.22320074 Ry
     Harris-Foulkes estimate   =     -29.22320169 Ry
     estimated scf accuracy    <       0.00001094 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.21E-08,  avg # of iterations =  1.7

     negative rho (up, down):  3.913E-08 0.000E+00

     total cpu time spent up to now is       11.3 secs

     total energy              =     -29.22320140 Ry
     Harris-Foulkes estimate   =     -29.22320137 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.84E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is       11.3 secs

     total energy              =     -29.22320149 Ry
     Harris-Foulkes estimate   =     -29.22320149 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.06E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is       11.4 secs

     total energy              =     -29.22320151 Ry
     Harris-Foulkes estimate   =     -29.22320151 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is       11.5 secs

     total energy              =     -29.22320152 Ry
     Harris-Foulkes estimate   =     -29.22320152 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.6 secs

     total energy              =     -29.22320152 Ry
     Harris-Foulkes estimate   =     -29.22320152 Ry
     estimated scf accuracy    <          6.0E-09 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.88E-11,  avg # of iterations =  1.3

     total cpu time spent up to now is       11.6 secs

     End of self-consistent calculation

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

    -7.3289  -6.8072  -5.9180  -4.6860  -3.1824  -1.4026   0.6307   1.9142
     4.5838   5.2613   5.7210   6.3718   6.5260   7.0565   7.6053

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

    -5.0049  -4.4919  -3.6192  -2.4107  -0.9416  -0.5058  -0.0343   0.8374
     0.8465   2.0025   2.8216   3.4888   4.0023   5.2149   6.7178

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

    -2.7392  -2.2392  -1.3830  -0.1974   1.0744   1.2375   1.5325   2.3271
     2.4654   2.6968   3.3488   3.4501   3.9385   4.8465   5.0419

     the Fermi energy is     3.4226 ev

!    total energy              =     -29.22320152 Ry
     Harris-Foulkes estimate   =     -29.22320152 Ry
     estimated scf accuracy    <          3.7E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -199.04235041 Ry
     hartree contribution      =     106.21188361 Ry
     xc contribution           =     -11.29318380 Ry
     ewald contribution        =      74.90410855 Ry
     smearing contrib. (-TS)   =      -0.00365947 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   -0.00138011
     atom    2 type  1   force =     0.00000000    0.00000000    0.00039750
     atom    3 type  1   force =     0.00000000    0.00000000    0.00273817
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00273817
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00039750
     atom    7 type  1   force =     0.00000000    0.00000000    0.00138011

     Total force =     0.004373     Total SCF correction =     0.000004

     number of scf cycles    =  12
     number of bfgs steps    =  11

     energy   old            =     -29.2231052714 Ry
     energy   new            =     -29.2232015216 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0119292035 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.062482923
Al       0.000000000   0.000000000  -1.380605296
Al       0.500000000   0.500000000  -0.692852761
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.692852761
Al       0.000000000   0.000000000   1.380605296
Al       0.500000000   0.500000000   2.062482923



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000297
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000296

     negative rho (up, down):  3.445E-06 0.000E+00

     total cpu time spent up to now is       11.7 secs

     per-process dynamical memory:     4.4 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):  1.144E-06 0.000E+00

     total cpu time spent up to now is       11.8 secs

     total energy              =     -29.22322329 Ry
     Harris-Foulkes estimate   =     -29.22323976 Ry
     estimated scf accuracy    <       0.00003672 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.75E-07,  avg # of iterations =  2.7

     negative rho (up, down):  9.288E-07 0.000E+00

     total cpu time spent up to now is       11.9 secs

     total energy              =     -29.22320990 Ry
     Harris-Foulkes estimate   =     -29.22325163 Ry
     estimated scf accuracy    <       0.00036606 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.75E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.537E-07 0.000E+00

     total cpu time spent up to now is       12.0 secs

     total energy              =     -29.22323119 Ry
     Harris-Foulkes estimate   =     -29.22323862 Ry
     estimated scf accuracy    <       0.00007545 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.75E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.899E-08 0.000E+00

     total cpu time spent up to now is       12.1 secs

     total energy              =     -29.22323496 Ry
     Harris-Foulkes estimate   =     -29.22323502 Ry
     estimated scf accuracy    <       0.00000082 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.91E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is       12.1 secs

     total energy              =     -29.22323510 Ry
     Harris-Foulkes estimate   =     -29.22323505 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.2 secs

     total energy              =     -29.22323512 Ry
     Harris-Foulkes estimate   =     -29.22323512 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.75E-11,  avg # of iterations =  2.3

     total cpu time spent up to now is       12.3 secs

     total energy              =     -29.22323512 Ry
     Harris-Foulkes estimate   =     -29.22323512 Ry
     estimated scf accuracy    <          2.9E-09 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.38E-11,  avg # of iterations =  1.3

     total cpu time spent up to now is       12.4 secs

     total energy              =     -29.22323512 Ry
     Harris-Foulkes estimate   =     -29.22323512 Ry
     estimated scf accuracy    <          4.7E-10 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.25E-12,  avg # of iterations =  2.3

     total cpu time spent up to now is       12.5 secs

     total energy              =     -29.22323512 Ry
     Harris-Foulkes estimate   =     -29.22323512 Ry
     estimated scf accuracy    <          2.3E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-12,  avg # of iterations =  1.7

     total cpu time spent up to now is       12.5 secs

     End of self-consistent calculation

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

    -7.3249  -6.7953  -5.9065  -4.6800  -3.1823  -1.4060   0.6257   1.9087
     4.5783   5.2656   5.7342   6.3685   6.5395   7.0577   7.6046

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

    -5.0009  -4.4800  -3.6076  -2.4045  -0.9412  -0.5015  -0.0221   0.8434
     0.8492   2.0093   2.8172   3.4890   3.9976   5.2110   6.7128

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

    -2.7351  -2.2271  -1.3712  -0.1909   1.0785   1.2383   1.5452   2.3401
     2.4698   2.7026   3.3516   3.4577   3.9490   4.8473   5.0376

     the Fermi energy is     3.4245 ev

!    total energy              =     -29.22323512 Ry
     Harris-Foulkes estimate   =     -29.22323512 Ry
     estimated scf accuracy    <          8.1E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -198.68682952 Ry
     hartree contribution      =     106.03605805 Ry
     xc contribution           =     -11.28992950 Ry
     ewald contribution        =      74.72101235 Ry
     smearing contrib. (-TS)   =      -0.00354651 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   -0.00037776
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00045557
     atom    3 type  1   force =     0.00000000    0.00000000    0.00251687
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00251687
     atom    6 type  1   force =     0.00000000    0.00000000    0.00045557
     atom    7 type  1   force =     0.00000000    0.00000000    0.00037776

     Total force =     0.003656     Total SCF correction =     0.000004

     number of scf cycles    =  13
     number of bfgs steps    =  12

     energy   old            =     -29.2232015216 Ry
     energy   new            =     -29.2232351244 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0089478589 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.064170148
Al       0.000000000   0.000000000  -1.380679856
Al       0.500000000   0.500000000  -0.691950876
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.691950876
Al       0.000000000   0.000000000   1.380679856
Al       0.500000000   0.500000000   2.064170148



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000296
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000295

     negative rho (up, down):  1.552E-06 0.000E+00

     total cpu time spent up to now is       12.6 secs

     per-process dynamical memory:     4.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.3

     negative rho (up, down):  3.225E-07 0.000E+00

     total cpu time spent up to now is       12.7 secs

     total energy              =     -29.22324589 Ry
     Harris-Foulkes estimate   =     -29.22326145 Ry
     estimated scf accuracy    <       0.00003357 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-07,  avg # of iterations =  2.7

     negative rho (up, down):  2.418E-07 0.000E+00

     total cpu time spent up to now is       12.8 secs

     total energy              =     -29.22323703 Ry
     Harris-Foulkes estimate   =     -29.22327017 Ry
     estimated scf accuracy    <       0.00025059 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-07,  avg # of iterations =  2.7

     negative rho (up, down):  1.281E-07 0.000E+00

     total cpu time spent up to now is       12.9 secs

     total energy              =     -29.22325250 Ry
     Harris-Foulkes estimate   =     -29.22326280 Ry
     estimated scf accuracy    <       0.00011355 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.60E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.0 secs

     total energy              =     -29.22325760 Ry
     Harris-Foulkes estimate   =     -29.22325755 Ry
     estimated scf accuracy    <       0.00000031 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.46E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.0 secs

     total energy              =     -29.22325766 Ry
     Harris-Foulkes estimate   =     -29.22325767 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.73E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is       13.1 secs

     total energy              =     -29.22325768 Ry
     Harris-Foulkes estimate   =     -29.22325768 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.34E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is       13.2 secs

     total energy              =     -29.22325768 Ry
     Harris-Foulkes estimate   =     -29.22325768 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.37E-12,  avg # of iterations =  2.3

     total cpu time spent up to now is       13.3 secs

     total energy              =     -29.22325768 Ry
     Harris-Foulkes estimate   =     -29.22325768 Ry
     estimated scf accuracy    <          2.2E-10 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.4 secs

     total energy              =     -29.22325768 Ry
     Harris-Foulkes estimate   =     -29.22325768 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-12,  avg # of iterations =  2.7

     total cpu time spent up to now is       13.5 secs

     End of self-consistent calculation

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

    -7.3222  -6.7841  -5.9007  -4.6765  -3.1806  -1.4088   0.6218   1.9046
     4.5740   5.2684   5.7466   6.3662   6.5461   7.0580   7.6040

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

    -4.9983  -4.4687  -3.6018  -2.4010  -0.9395  -0.4985  -0.0107   0.8408
     0.8550   2.0133   2.8142   3.4905   3.9939   5.2077   6.7090

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

    -2.7325  -2.2158  -1.3652  -0.1871   1.0813   1.2405   1.5572   2.3466
     2.4729   2.7080   3.3546   3.4622   3.9543   4.8505   5.0345

     the Fermi energy is     3.4263 ev

!    total energy              =     -29.22325768 Ry
     Harris-Foulkes estimate   =     -29.22325768 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -198.40770593 Ry
     hartree contribution      =     105.89784381 Ry
     xc contribution           =     -11.28749102 Ry
     ewald contribution        =      74.57760690 Ry
     smearing contrib. (-TS)   =      -0.00351145 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    0.00025046
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00068487
     atom    3 type  1   force =     0.00000000    0.00000000    0.00187144
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00187144
     atom    6 type  1   force =     0.00000000    0.00000000    0.00068487
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00025046

     Total force =     0.002840     Total SCF correction =     0.000005

     number of scf cycles    =  14
     number of bfgs steps    =  13

     energy   old            =     -29.2232351244 Ry
     energy   new            =     -29.2232576826 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0080505760 bohr
     new conv_thr            =            1.0E-10 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.064622609
Al       0.000000000   0.000000000  -1.380451948
Al       0.500000000   0.500000000  -0.690432845
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.690432845
Al       0.000000000   0.000000000   1.380451948
Al       0.500000000   0.500000000   2.064622609



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000295
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000294

     negative rho (up, down):  3.253E-08 0.000E+00

     total cpu time spent up to now is       13.6 secs

     per-process dynamical memory:     4.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.3

     total cpu time spent up to now is       13.7 secs

     total energy              =     -29.22326068 Ry
     Harris-Foulkes estimate   =     -29.22328095 Ry
     estimated scf accuracy    <       0.00004248 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       13.8 secs

     total energy              =     -29.22323872 Ry
     Harris-Foulkes estimate   =     -29.22330585 Ry
     estimated scf accuracy    <       0.00066371 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-07,  avg # of iterations =  2.7

     total cpu time spent up to now is       13.8 secs

     total energy              =     -29.22327368 Ry
     Harris-Foulkes estimate   =     -29.22327979 Ry
     estimated scf accuracy    <       0.00005666 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-07,  avg # of iterations =  1.7

     total cpu time spent up to now is       13.9 secs

     total energy              =     -29.22327664 Ry
     Harris-Foulkes estimate   =     -29.22327666 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.66E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       14.0 secs

     total energy              =     -29.22327673 Ry
     Harris-Foulkes estimate   =     -29.22327672 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.44E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is       14.1 secs

     total energy              =     -29.22327674 Ry
     Harris-Foulkes estimate   =     -29.22327674 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.88E-11,  avg # of iterations =  2.7

     total cpu time spent up to now is       14.2 secs

     total energy              =     -29.22327674 Ry
     Harris-Foulkes estimate   =     -29.22327674 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.46E-11,  avg # of iterations =  1.7

     total cpu time spent up to now is       14.2 secs

     total energy              =     -29.22327674 Ry
     Harris-Foulkes estimate   =     -29.22327674 Ry
     estimated scf accuracy    <          3.4E-10 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.62E-12,  avg # of iterations =  2.7

     total cpu time spent up to now is       14.3 secs

     total energy              =     -29.22327674 Ry
     Harris-Foulkes estimate   =     -29.22327674 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration # 10     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.46E-13,  avg # of iterations =  1.7

     total cpu time spent up to now is       14.4 secs

     End of self-consistent calculation

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

    -7.3248  -6.7767  -5.9014  -4.6765  -3.1783  -1.4108   0.6204   1.9032
     4.5738   5.2657   5.7549   6.3665   6.5452   7.0544   7.6054

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

    -5.0008  -4.4613  -3.6025  -2.4009  -0.9376  -0.5006  -0.0032   0.8389
     0.8544   2.0136   2.8134   3.4925   3.9922   5.2054   6.7090

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

    -2.7351  -2.2083  -1.3658  -0.1870   1.0786   1.2425   1.5652   2.3458
     2.4708   2.7111   3.3567   3.4623   3.9538   4.8543   5.0336

     the Fermi energy is     3.4273 ev

!    total energy              =     -29.22327674 Ry
     Harris-Foulkes estimate   =     -29.22327674 Ry
     estimated scf accuracy    <          9.4E-12 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -198.45215549 Ry
     hartree contribution      =     105.92026134 Ry
     xc contribution           =     -11.28683842 Ry
     ewald contribution        =      74.59901220 Ry
     smearing contrib. (-TS)   =      -0.00355637 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    0.00050758
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00055310
     atom    3 type  1   force =     0.00000000    0.00000000    0.00090747
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00090747
     atom    6 type  1   force =     0.00000000    0.00000000    0.00055310
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00050758

     Total force =     0.001666     Total SCF correction =     0.000005

     bfgs converged in  15 scf cycles and  14 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -29.2232767418 Ry
Begin final coordinates

ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.064622609
Al       0.000000000   0.000000000  -1.380451948
Al       0.500000000   0.500000000  -0.690432845
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.690432845
Al       0.000000000   0.000000000   1.380451948
Al       0.500000000   0.500000000   2.064622609
End final coordinates



     Writing output data file pwscf.save

     init_run     :      0.08s CPU      0.08s WALL (       1 calls)
     electrons    :     12.75s CPU     12.90s WALL (      15 calls)
     update_pot   :      0.15s CPU      0.14s WALL (      14 calls)
     forces       :      0.36s CPU      0.37s WALL (      15 calls)

     Called by init_run:
     wfcinit      :      0.06s CPU      0.06s WALL (       1 calls)
     potinit      :      0.00s CPU      0.01s WALL (       1 calls)

     Called by electrons:
     c_bands      :     10.65s CPU     10.77s WALL (     153 calls)
     sum_band     :      1.44s CPU      1.46s WALL (     153 calls)
     v_of_rho     :      0.40s CPU      0.37s WALL (     166 calls)
     mix_rho      :      0.24s CPU      0.27s WALL (     153 calls)

     Called by c_bands:
     init_us_2    :      0.26s CPU      0.26s WALL (     966 calls)
     cegterg      :     10.38s CPU     10.47s WALL (     459 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      6.96s CPU      6.79s WALL (    1553 calls)
     g_psi        :      0.07s CPU      0.09s WALL (    1091 calls)
     cdiaghg      :      0.86s CPU      0.85s WALL (    1502 calls)

     Called by h_psi:
     h_psi:pot    :      6.91s CPU      6.74s WALL (    1553 calls)
     h_psi:calbec :      0.94s CPU      0.88s WALL (    1553 calls)
     vloc_psi     :      5.15s CPU      5.14s WALL (    1553 calls)
     add_vuspsi   :      0.82s CPU      0.72s WALL (    1553 calls)

     General routines
     calbec       :      1.06s CPU      1.01s WALL (    1733 calls)
     fft          :      0.17s CPU      0.17s WALL (     697 calls)
     fftw         :      5.37s CPU      5.41s WALL (   40281 calls)


     PWSCF        :    14.30s CPU        14.47s WALL


   This run was terminated on:  10:15:44  12Jul2017            

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