
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:22 

     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-bfgs_ndim3.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-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     celldm(1)=   5.303300  celldm(2)=   0.000000  celldm(3)=   8.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   8.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  0.125000 )  


     PseudoPot. # 1 for Al read from file:
     /home/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        0.8 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        0.9 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

     End of self-consistent calculation

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

    -7.0790  -6.5552  -5.7174  -4.5663  -3.1472  -1.4538   0.5130   1.7884
     4.3697   5.5244   5.9953   6.2181   6.7546   7.2250   7.4961

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

    -4.7555  -4.2392  -3.4161  -2.2857  -0.8947  -0.2551   0.2238   0.8005
     1.0422   2.1352   2.7201   3.5256   3.8934   5.1677   6.5172

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

    -2.4879  -1.9832  -1.1752  -0.0657   1.2961   1.3317   1.7993   2.5504
     2.7201   2.8086   3.4481   3.5987   4.1260   4.9120   4.9357

     the Fermi energy is     3.4732 ev

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

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.01447362 Ry
     hartree contribution      =      97.75031136 Ry
     xc contribution           =     -11.20681610 Ry
     ewald contribution        =      66.25386160 Ry
     smearing contrib. (-TS)   =      -0.00284369 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    0.01016766
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00112981
     atom    3 type  1   force =     0.00000000    0.00000000    0.00255994
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00255994
     atom    6 type  1   force =     0.00000000    0.00000000    0.00112981
     atom    7 type  1   force =     0.00000000    0.00000000   -0.01016766

     Total force =     0.014914     Total SCF correction =     0.000168

     BFGS Geometry Optimization

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

     energy   new            =     -29.2199604576 Ry

     new trust radius        =       0.0101676599 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.119402767
Al       0.000000000   0.000000000  -1.414426039
Al       0.500000000   0.500000000  -0.706624293
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706624293
Al       0.000000000   0.000000000   1.414426039
Al       0.500000000   0.500000000   2.119402767



     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):  1.796E-06 0.000E+00

     total cpu time spent up to now is        1.1 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 =  8.91E-08,  avg # of iterations =  1.7

     negative rho (up, down):  2.938E-07 0.000E+00

     total cpu time spent up to now is        1.2 secs

     total energy              =     -29.22016915 Ry
     Harris-Foulkes estimate   =     -29.22017685 Ry
     estimated scf accuracy    <       0.00001795 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.55E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.340E-07 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -29.22015873 Ry
     Harris-Foulkes estimate   =     -29.22018648 Ry
     estimated scf accuracy    <       0.00032230 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.55E-08,  avg # of iterations =  2.7

     negative rho (up, down):  1.745E-08 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -29.22017348 Ry
     Harris-Foulkes estimate   =     -29.22017434 Ry
     estimated scf accuracy    <       0.00000820 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.90E-08,  avg # of iterations =  1.7

     total cpu time spent up to now is        1.5 secs

     End of self-consistent calculation

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

    -7.0832  -6.5613  -5.7280  -4.5713  -3.1447  -1.4506   0.5179   1.7934
     4.3762   5.5200   5.9886   6.2250   6.7423   7.2250   7.5044

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

    -4.7597  -4.2453  -3.4267  -2.2908  -0.8925  -0.2593   0.2175   0.8035
     1.0315   2.1297   2.7248   3.5278   3.8975   5.1712   6.5234

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

    -2.4921  -1.9894  -1.1859  -0.0711   1.2980   1.3273   1.7928   2.5386
     2.7158   2.8082   3.4451   3.5925   4.1166   4.9148   4.9401

     the Fermi energy is     3.4729 ev

!    total energy              =     -29.22017348 Ry
     Harris-Foulkes estimate   =     -29.22017405 Ry
     estimated scf accuracy    <       0.00000088 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.38014433 Ry
     hartree contribution      =      97.93262330 Ry
     xc contribution           =     -11.20947569 Ry
     ewald contribution        =      66.43971617 Ry
     smearing contrib. (-TS)   =      -0.00289294 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000    0.00950897
     atom    2 type  1   force =     0.00000000    0.00000000   -0.00037957
     atom    3 type  1   force =     0.00000000    0.00000000    0.00216631
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00216631
     atom    6 type  1   force =     0.00000000    0.00000000    0.00037957
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00950897

     Total force =     0.013803     Total SCF correction =     0.001183

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

     energy   old            =     -29.2199604576 Ry
     energy   new            =     -29.2201734801 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.867
     new trust radius        =       0.0111844259 bohr
     new conv_thr            =       0.0000000213 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.117293811
Al       0.000000000   0.000000000  -1.414515906
Al       0.500000000   0.500000000  -0.706141922
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.706141922
Al       0.000000000   0.000000000   1.414515906
Al       0.500000000   0.500000000   2.117293811



     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):  2.256E-06 0.000E+00

     total cpu time spent up to now is        1.6 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 =  9.26E-08,  avg # of iterations =  2.3

     negative rho (up, down):  3.918E-07 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -29.22038406 Ry
     Harris-Foulkes estimate   =     -29.22039272 Ry
     estimated scf accuracy    <       0.00002036 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.69E-08,  avg # of iterations =  2.3

     negative rho (up, down):  1.368E-07 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -29.22038652 Ry
     Harris-Foulkes estimate   =     -29.22039108 Ry
     estimated scf accuracy    <       0.00001749 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.33E-08,  avg # of iterations =  2.0

     negative rho (up, down):  5.867E-08 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -29.22038766 Ry
     Harris-Foulkes estimate   =     -29.22038972 Ry
     estimated scf accuracy    <       0.00001565 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.45E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -29.22038868 Ry
     Harris-Foulkes estimate   =     -29.22038958 Ry
     estimated scf accuracy    <       0.00001153 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.49E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -29.22038917 Ry
     Harris-Foulkes estimate   =     -29.22038912 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.89E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =     -29.22038920 Ry
     Harris-Foulkes estimate   =     -29.22038922 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.89E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.2 secs

     total energy              =     -29.22038922 Ry
     Harris-Foulkes estimate   =     -29.22038923 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.68E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

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

    -7.0896  -6.5688  -5.7404  -4.5779  -3.1444  -1.4492   0.5214   1.7970
     4.3816   5.5134   5.9805   6.2306   6.7280   7.2215   7.5045

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

    -4.7661  -4.2528  -3.4392  -2.2976  -0.8925  -0.2658   0.2100   0.8047
     1.0187   2.1225   2.7280   3.5277   3.9002   5.1730   6.5286

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

    -2.4986  -1.9970  -1.1987  -0.0781   1.2976   1.3208   1.7849   2.5247
     2.7093   2.8061   3.4409   3.5844   4.1053   4.9152   4.9430

     the Fermi energy is     3.4709 ev

!    total energy              =     -29.22038922 Ry
     Harris-Foulkes estimate   =     -29.22038922 Ry
     estimated scf accuracy    <          3.3E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.79245199 Ry
     hartree contribution      =      98.13508460 Ry
     xc contribution           =     -11.21234049 Ry
     ewald contribution        =      66.65226020 Ry
     smearing contrib. (-TS)   =      -0.00294154 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    0.00879699
     atom    2 type  1   force =     0.00000000    0.00000000    0.00033910
     atom    3 type  1   force =     0.00000000    0.00000000    0.00192428
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00192428
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00033910
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00879699

     Total force =     0.012744     Total SCF correction =     0.000030

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

     energy   old            =     -29.2201734801 Ry
     energy   new            =     -29.2203892203 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0167766388 bohr
     new conv_thr            =       0.0000000216 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.114130378
Al       0.000000000   0.000000000  -1.414217158
Al       0.500000000   0.500000000  -0.705465192
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.705465192
Al       0.000000000   0.000000000   1.414217158
Al       0.500000000   0.500000000   2.114130378



     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):  7.160E-06 0.000E+00

     total cpu time spent up to now is        2.4 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):  2.560E-06 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -29.22067766 Ry
     Harris-Foulkes estimate   =     -29.22068861 Ry
     estimated scf accuracy    <       0.00002785 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.33E-07,  avg # of iterations =  2.3

     negative rho (up, down):  1.119E-06 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22068044 Ry
     Harris-Foulkes estimate   =     -29.22068574 Ry
     estimated scf accuracy    <       0.00001969 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-08,  avg # of iterations =  2.0

     negative rho (up, down):  6.663E-07 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -29.22068060 Ry
     Harris-Foulkes estimate   =     -29.22068546 Ry
     estimated scf accuracy    <       0.00004450 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.284E-08 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =     -29.22068318 Ry
     Harris-Foulkes estimate   =     -29.22068426 Ry
     estimated scf accuracy    <       0.00001283 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.11E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     total energy              =     -29.22068383 Ry
     Harris-Foulkes estimate   =     -29.22068373 Ry
     estimated scf accuracy    <       0.00000028 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.34E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        2.9 secs

     total energy              =     -29.22068388 Ry
     Harris-Foulkes estimate   =     -29.22068389 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.31E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.9 secs

     total energy              =     -29.22068390 Ry
     Harris-Foulkes estimate   =     -29.22068391 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.98E-10,  avg # of iterations =  1.3

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

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

    -7.0991  -6.5806  -5.7564  -4.5861  -3.1436  -1.4458   0.5278   1.8036
     4.3913   5.5035   5.9676   6.2398   6.7096   7.2166   7.5080

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

    -4.7756  -4.2646  -3.4553  -2.3061  -0.8922  -0.2753   0.1980   0.8077
     1.0024   2.1134   2.7338   3.5281   3.9055   5.1767   6.5378

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

    -2.5081  -2.0089  -1.2150  -0.0870   1.2974   1.3111   1.7724   2.5069
     2.6996   2.8032   3.4348   3.5743   4.0909   4.9159   4.9486

     the Fermi energy is     3.4686 ev

!    total energy              =     -29.22068390 Ry
     Harris-Foulkes estimate   =     -29.22068390 Ry
     estimated scf accuracy    <          4.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -183.47027957 Ry
     hartree contribution      =      98.47097274 Ry
     xc contribution           =     -11.21673406 Ry
     ewald contribution        =      66.99835068 Ry
     smearing contrib. (-TS)   =      -0.00299370 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    0.00786442
     atom    2 type  1   force =     0.00000000    0.00000000    0.00120162
     atom    3 type  1   force =     0.00000000    0.00000000    0.00159525
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00159525
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00120162
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00786442

     Total force =     0.011475     Total SCF correction =     0.000120

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

     energy   old            =     -29.2203892203 Ry
     energy   new            =     -29.2206838991 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0251649582 bohr
     new conv_thr            =       0.0000000295 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.109385227
Al       0.000000000   0.000000000  -1.411035670
Al       0.500000000   0.500000000  -0.704776583
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.704776583
Al       0.000000000   0.000000000   1.411035670
Al       0.500000000   0.500000000   2.109385227



     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=   -0.000293

     negative rho (up, down):  1.773E-05 0.000E+00

     total cpu time spent up to now is        3.1 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 =  3.7

     negative rho (up, down):  7.395E-06 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -29.22102913 Ry
     Harris-Foulkes estimate   =     -29.22112450 Ry
     estimated scf accuracy    <       0.00020263 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.65E-07,  avg # of iterations =  3.3

     negative rho (up, down):  6.671E-06 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -29.22086365 Ry
     Harris-Foulkes estimate   =     -29.22133806 Ry
     estimated scf accuracy    <       0.00566861 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.65E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.549E-06 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -29.22110405 Ry
     Harris-Foulkes estimate   =     -29.22111908 Ry
     estimated scf accuracy    <       0.00010835 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.16E-07,  avg # of iterations =  1.0

     negative rho (up, down):  4.468E-08 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -29.22111158 Ry
     Harris-Foulkes estimate   =     -29.22111110 Ry
     estimated scf accuracy    <       0.00000241 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.15E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22111205 Ry
     Harris-Foulkes estimate   =     -29.22111218 Ry
     estimated scf accuracy    <       0.00000193 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.18E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.6 secs

     total energy              =     -29.22111216 Ry
     Harris-Foulkes estimate   =     -29.22111213 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.7 secs

     total energy              =     -29.22111216 Ry
     Harris-Foulkes estimate   =     -29.22111219 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.43E-10,  avg # of iterations =  2.7

     total cpu time spent up to now is        3.8 secs

     total energy              =     -29.22111218 Ry
     Harris-Foulkes estimate   =     -29.22111219 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.00E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.9 secs

     End of self-consistent calculation

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

    -7.1183  -6.6011  -5.7681  -4.5938  -3.1481  -1.4416   0.5370   1.8130
     4.4089   5.4833   5.9453   6.2536   6.6964   7.2042   7.5157

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

    -4.7947  -4.2851  -3.4672  -2.3142  -0.8974  -0.2946   0.1770   0.8115
     0.9904   2.1048   2.7417   3.5236   3.9140   5.1805   6.5544

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

    -2.5273  -2.0297  -1.2272  -0.0956   1.2914   1.2914   1.7507   2.4939
     2.6800   2.7963   3.4246   3.5647   4.0797   4.9083   4.9568

     the Fermi energy is     3.4643 ev

!    total energy              =     -29.22111217 Ry
     Harris-Foulkes estimate   =     -29.22111218 Ry
     estimated scf accuracy    <       0.00000001 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -184.82712498 Ry
     hartree contribution      =      99.14561134 Ry
     xc contribution           =     -11.22334069 Ry
     ewald contribution        =      67.68666281 Ry
     smearing contrib. (-TS)   =      -0.00292065 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    0.00720537
     atom    2 type  1   force =     0.00000000    0.00000000    0.00093300
     atom    3 type  1   force =     0.00000000    0.00000000    0.00192159
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00192159
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00093300
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00720537

     Total force =     0.010628     Total SCF correction =     0.000187

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

     energy   old            =     -29.2206838991 Ry
     energy   new            =     -29.2211121724 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.880
     new trust radius        =       0.0377474374 bohr
     new conv_thr            =       0.0000000428 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.102267501
Al       0.000000000   0.000000000  -1.406826274
Al       0.500000000   0.500000000  -0.703559970
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.703559970
Al       0.000000000   0.000000000   1.406826274
Al       0.500000000   0.500000000   2.102267501



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

     negative rho (up, down):  3.993E-05 0.000E+00

     total cpu time spent up to now is        4.0 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 =  4.0

     negative rho (up, down):  1.937E-05 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -29.22153515 Ry
     Harris-Foulkes estimate   =     -29.22170206 Ry
     estimated scf accuracy    <       0.00035856 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.71E-06,  avg # of iterations =  3.3

     negative rho (up, down):  1.755E-05 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -29.22124989 Ry
     Harris-Foulkes estimate   =     -29.22206318 Ry
     estimated scf accuracy    <       0.00959623 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.71E-06,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        4.3 secs

     total energy              =     -29.22166430 Ry
     Harris-Foulkes estimate   =     -29.22169082 Ry
     estimated scf accuracy    <       0.00019799 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.43E-07,  avg # of iterations =  1.0

     negative rho (up, down):  5.648E-07 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -29.22167745 Ry
     Harris-Foulkes estimate   =     -29.22167683 Ry
     estimated scf accuracy    <       0.00000552 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.63E-08,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.5 secs

     total energy              =     -29.22167851 Ry
     Harris-Foulkes estimate   =     -29.22167853 Ry
     estimated scf accuracy    <       0.00000365 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.74E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        4.5 secs

     total energy              =     -29.22167862 Ry
     Harris-Foulkes estimate   =     -29.22167862 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.49E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        4.6 secs

     total energy              =     -29.22167868 Ry
     Harris-Foulkes estimate   =     -29.22167873 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.98E-09,  avg # of iterations =  1.7

     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):

    -7.1466  -6.6313  -5.7887  -4.6066  -3.1536  -1.4354   0.5508   1.8274
     4.4345   5.4535   5.9123   6.2735   6.6730   7.1855   7.5275

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

    -4.8230  -4.3154  -3.4882  -2.3276  -0.9039  -0.3231   0.1460   0.8171
     0.9693   2.0905   2.7535   3.5179   3.9266   5.1862   6.5785

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

    -2.5558  -2.0604  -1.2487  -0.1097   1.2622   1.2834   1.7187   2.4710
     2.6511   2.7853   3.4103   3.5488   4.0603   4.8988   4.9692

     the Fermi energy is     3.4579 ev

!    total energy              =     -29.22167868 Ry
     Harris-Foulkes estimate   =     -29.22167871 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -186.80775809 Ry
     hartree contribution      =     100.12962084 Ry
     xc contribution           =     -11.23329398 Ry
     ewald contribution        =      68.69263803 Ry
     smearing contrib. (-TS)   =      -0.00288548 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    0.00601794
     atom    2 type  1   force =     0.00000000    0.00000000    0.00086713
     atom    3 type  1   force =     0.00000000    0.00000000    0.00220260
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00220260
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00086713
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00601794

     Total force =     0.009145     Total SCF correction =     0.000344

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

     energy   old            =     -29.2211121724 Ry
     energy   new            =     -29.2216786771 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0566211561 bohr
     new conv_thr            =       0.0000000567 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000000   0.500000000  -2.091590911
Al       0.000000000   0.000000000  -1.400448277
Al       0.500000000   0.500000000  -0.701545727
Al       0.000000000   0.000000000   0.000000000
Al       0.500000000   0.500000000   0.701545727
Al       0.000000000   0.000000000   1.400448277
Al       0.500000000   0.500000000   2.091590911



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000293
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000291

     negative rho (up, down):  8.164E-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 =  4.7

     negative rho (up, down):  4.371E-05 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -29.22201070 Ry
     Harris-Foulkes estimate   =     -29.22241975 Ry
     estimated scf accuracy    <       0.00087342 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.16E-06,  avg # of iterations =  3.3

     negative rho (up, down):  4.028E-05 0.000E+00

     total cpu time spent up to now is        5.0 secs

     total energy              =     -29.22128479 Ry
     Harris-Foulkes estimate   =     -29.22335641 Ry
     estimated scf accuracy    <       0.02475777 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.16E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.963E-05 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -29.22233623 Ry
     Harris-Foulkes estimate   =     -29.22238744 Ry
     estimated scf accuracy    <       0.00035517 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.69E-06,  avg # of iterations =  1.3

     negative rho (up, down):  2.774E-06 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =     -29.22236214 Ry
     Harris-Foulkes estimate   =     -29.22236080 Ry
     estimated scf accuracy    <       0.00001156 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.50E-08,  avg # of iterations =  2.7

     negative rho (up, down):  2.866E-08 0.000E+00

     total cpu time spent up to now is        5.3 secs

     total energy              =     -29.22236388 Ry
     Harris-Foulkes estimate   =     -29.22236388 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.30E-08,  avg # of iterations =  1.3

     total cpu time spent up to now is        5.3 secs

     total energy              =     -29.22236421 Ry
     Harris-Foulkes estimate   =     -29.22236409 Ry
     estimated scf accuracy    <       0.00000038 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        5.4 secs

     total energy              =     -29.22236424 Ry
     Harris-Foulkes estimate   =     -29.22236430 Ry
     estimated scf accuracy    <       0.00000049 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        5.5 secs

     total energy              =     -29.22236429 Ry
     Harris-Foulkes estimate   =     -29.22236429 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.99E-10,  avg # of iterations =  1.3

     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):

    -7.1904  -6.6767  -5.8202  -4.6262  -3.1615  -1.4264   0.5715   1.8491
     4.4727   5.4074   5.8628   6.3017   6.6373   7.1555   7.5462

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

    -4.8668  -4.3609  -3.5201  -2.3481  -0.9138  -0.3672   0.0995   0.8252
     0.9371   2.0688   2.7712   3.5098   3.9458   5.1944   6.6144

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

    -2.5999  -2.1066  -1.2814  -0.1313   1.2171   1.2716   1.6705   2.4360
     2.6064   2.7664   3.3909   3.5246   4.0306   4.8847   4.9878

     the Fermi energy is     3.4485 ev

!    total energy              =     -29.22236427 Ry
     Harris-Foulkes estimate   =     -29.22236429 Ry
     estimated scf accuracy    <       0.00000002 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -189.82028258 Ry
     hartree contribution      =     101.62766872 Ry
     xc contribution           =     -11.24833672 Ry
     ewald contribution        =      70.22150507 Ry
     smearing contrib. (-TS)   =      -0.00291877 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    0.00419570
     atom    2 type  1   force =     0.00000000    0.00000000    0.00075325
     atom    3 type  1   force =     0.00000000    0.00000000    0.00257712
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00257712
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00075325
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00419570

     Total force =     0.007045     Total SCF correction =     0.000217

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

     energy   old            =     -29.2216786771 Ry
     energy   new            =     -29.2223642746 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0653029447 bohr
     new conv_thr            =       0.0000000420 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000002   0.500000002  -2.079586775
Al       0.000000000   0.000000000  -1.390154104
Al       0.500000002   0.500000002  -0.689232083
Al       0.000000000   0.000000000   0.000000000
Al       0.500000002   0.500000002   0.689232083
Al       0.000000000   0.000000000   1.390154104
Al       0.500000002   0.500000002   2.079586775



     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=   -0.000292

     negative rho (up, down):  1.127E-04 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 =  6.0

     negative rho (up, down):  6.208E-05 0.000E+00

     total cpu time spent up to now is        5.8 secs

     total energy              =     -29.22127850 Ry
     Harris-Foulkes estimate   =     -29.22313311 Ry
     estimated scf accuracy    <       0.00383210 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-05,  avg # of iterations =  3.3

     negative rho (up, down):  5.734E-05 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =     -29.21729981 Ry
     Harris-Foulkes estimate   =     -29.22856215 Ry
     estimated scf accuracy    <       0.14237994 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-05,  avg # of iterations =  3.3

     negative rho (up, down):  3.965E-05 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -29.22291774 Ry
     Harris-Foulkes estimate   =     -29.22295186 Ry
     estimated scf accuracy    <       0.00018753 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.93E-07,  avg # of iterations =  2.0

     negative rho (up, down):  9.191E-06 0.000E+00

     total cpu time spent up to now is        6.1 secs

     total energy              =     -29.22293991 Ry
     Harris-Foulkes estimate   =     -29.22294180 Ry
     estimated scf accuracy    <       0.00003822 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.82E-07,  avg # of iterations =  1.7

     negative rho (up, down):  1.784E-08 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -29.22294410 Ry
     Harris-Foulkes estimate   =     -29.22294249 Ry
     estimated scf accuracy    <       0.00000436 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  2.3

     total cpu time spent up to now is        6.2 secs

     total energy              =     -29.22294460 Ry
     Harris-Foulkes estimate   =     -29.22294455 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.57E-09,  avg # of iterations =  2.3

     total cpu time spent up to now is        6.3 secs

     total energy              =     -29.22294469 Ry
     Harris-Foulkes estimate   =     -29.22294486 Ry
     estimated scf accuracy    <       0.00000074 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.53E-09,  avg # of iterations =  1.7

     total cpu time spent up to now is        6.4 secs

     End of self-consistent calculation

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

    -7.2691  -6.6962  -5.8689  -4.6534  -3.1585  -1.4269   0.5909   1.8710
     4.5233   5.3239   5.8429   6.3348   6.5817   7.0880   7.5830

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

    -4.9453  -4.3806  -3.5693  -2.3765  -0.9155  -0.4442   0.0789   0.8241
     0.8877   2.0399   2.7901   3.5111   3.9625   5.1906   6.6633

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

    -2.6792  -2.1266  -1.3314  -0.1612   1.1356   1.2678   1.6506   2.3821
     2.5289   2.7503   3.3834   3.4911   3.9856   4.8883   5.0081

     the Fermi energy is     3.4422 ev

!    total energy              =     -29.22294478 Ry
     Harris-Foulkes estimate   =     -29.22294480 Ry
     estimated scf accuracy    <       0.00000002 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -194.31986741 Ry
     hartree contribution      =     103.86682021 Ry
     xc contribution           =     -11.26553250 Ry
     ewald contribution        =      72.49907017 Ry
     smearing contrib. (-TS)   =      -0.00343525 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    0.00303756
     atom    2 type  1   force =     0.00000000    0.00000000    0.00123154
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00252118
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00252118
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00123154
     atom    7 type  1   force =     0.00000000    0.00000000   -0.00303756

     Total force =     0.005848     Total SCF correction =     0.000198

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

     energy   old            =     -29.2223642746 Ry
     energy   new            =     -29.2229447802 Ry

     CASE: energy  _new < energy  _old


     WARNING: bfgs curvature condition failed, Theta= 0.918
     new trust radius        =       0.1015403462 bohr
     new conv_thr            =       0.0000000304 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000001   0.500000001  -2.060440141
Al       0.000000000   0.000000000  -1.378597942
Al       0.500000001   0.500000001  -0.688505531
Al       0.000000000   0.000000000   0.000000000
Al       0.500000001   0.500000001   0.688505531
Al       0.000000000   0.000000000   1.378597942
Al       0.500000001   0.500000001   2.060440141



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

     negative rho (up, down):  2.391E-04 0.000E+00

     total cpu time spent up to now is        6.5 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 =  6.0

     negative rho (up, down):  1.324E-04 0.000E+00

     total cpu time spent up to now is        6.7 secs

     total energy              =     -29.22243300 Ry
     Harris-Foulkes estimate   =     -29.22348527 Ry
     estimated scf accuracy    <       0.00229924 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.09E-05,  avg # of iterations =  3.7

     negative rho (up, down):  1.207E-04 0.000E+00

     total cpu time spent up to now is        6.8 secs

     total energy              =     -29.22123277 Ry
     Harris-Foulkes estimate   =     -29.22489793 Ry
     estimated scf accuracy    <       0.03687199 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.09E-05,  avg # of iterations =  3.0

     negative rho (up, down):  9.465E-05 0.000E+00

     total cpu time spent up to now is        6.9 secs

     total energy              =     -29.22311740 Ry
     Harris-Foulkes estimate   =     -29.22344139 Ry
     estimated scf accuracy    <       0.00283847 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.09E-05,  avg # of iterations =  1.3

     negative rho (up, down):  1.223E-05 0.000E+00

     total cpu time spent up to now is        6.9 secs

     total energy              =     -29.22327597 Ry
     Harris-Foulkes estimate   =     -29.22327081 Ry
     estimated scf accuracy    <       0.00003410 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  4.0

     negative rho (up, down):  4.149E-06 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -29.22328234 Ry
     Harris-Foulkes estimate   =     -29.22328351 Ry
     estimated scf accuracy    <       0.00002076 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.89E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.1 secs

     total energy              =     -29.22328343 Ry
     Harris-Foulkes estimate   =     -29.22328311 Ry
     estimated scf accuracy    <       0.00000171 Ry

     iteration #  7     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.15E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -29.22328352 Ry
     Harris-Foulkes estimate   =     -29.22328392 Ry
     estimated scf accuracy    <       0.00000244 Ry

     iteration #  8     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.15E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.3 secs

     total energy              =     -29.22328378 Ry
     Harris-Foulkes estimate   =     -29.22328392 Ry
     estimated scf accuracy    <       0.00000129 Ry

     iteration #  9     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.14E-09,  avg # of iterations =  1.3

     total cpu time spent up to now is        7.3 secs

     End of self-consistent calculation

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

    -7.3435  -6.7907  -5.9198  -4.6864  -3.1783  -1.4079   0.6283   1.9121
     4.5879   5.2459   5.7398   6.3755   6.5240   7.0407   7.6130

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

    -5.0195  -4.4754  -3.6210  -2.4112  -0.9389  -0.5191  -0.0176   0.8357
     0.8414   2.0028   2.8206   3.4922   3.9994   5.2081   6.7222

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

    -2.7540  -2.2225  -1.3847  -0.1978   1.0593   1.2405   1.5504   2.3253
     2.4519   2.7029   3.3531   3.4499   3.9371   4.8536   5.0410

     the Fermi energy is     3.4244 ev

!    total energy              =     -29.22328382 Ry
     Harris-Foulkes estimate   =     -29.22328384 Ry
     estimated scf accuracy    <       0.00000002 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -199.64923987 Ry
     hartree contribution      =     106.51427872 Ry
     xc contribution           =     -11.29287018 Ry
     ewald contribution        =      75.20832651 Ry
     smearing contrib. (-TS)   =      -0.00377899 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   -0.00047014
     atom    2 type  1   force =     0.00000000    0.00000000    0.00007510
     atom    3 type  1   force =     0.00000000    0.00000000    0.00015306
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000   -0.00015306
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00007510
     atom    7 type  1   force =     0.00000000    0.00000000    0.00047014

     Total force =     0.000707     Total SCF correction =     0.000257
     SCF correction compared to forces is large: reduce conv_thr to get better values

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

     energy   old            =     -29.2229447802 Ry
     energy   new            =     -29.2232838172 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0111099171 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (alat)
Al       0.500000001   0.500000001  -2.062535047
Al       0.000000000   0.000000000  -1.379672394
Al       0.500000001   0.500000001  -0.688715771
Al       0.000000000   0.000000000   0.000000000
Al       0.500000001   0.500000001   0.688715771
Al       0.000000000   0.000000000   1.379672394
Al       0.500000001   0.500000001   2.062535047



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.000292
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.000293

     negative rho (up, down):  2.578E-06 0.000E+00

     total cpu time spent up to now is        7.4 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

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

     Davidson diagonalization with overlap
     ethr =  6.02E-08,  avg # of iterations =  2.3

     negative rho (up, down):  7.835E-07 0.000E+00

     total cpu time spent up to now is        7.6 secs

     total energy              =     -29.22328404 Ry
     Harris-Foulkes estimate   =     -29.22328995 Ry
     estimated scf accuracy    <       0.00001410 Ry

     iteration #  2     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.71E-08,  avg # of iterations =  2.0

     negative rho (up, down):  3.718E-07 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =     -29.22328653 Ry
     Harris-Foulkes estimate   =     -29.22328975 Ry
     estimated scf accuracy    <       0.00001292 Ry

     iteration #  3     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.15E-08,  avg # of iterations =  1.7

     negative rho (up, down):  4.055E-08 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =     -29.22328801 Ry
     Harris-Foulkes estimate   =     -29.22328811 Ry
     estimated scf accuracy    <       0.00000080 Ry

     iteration #  4     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.81E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.8 secs

     total energy              =     -29.22328787 Ry
     Harris-Foulkes estimate   =     -29.22328848 Ry
     estimated scf accuracy    <       0.00000810 Ry

     iteration #  5     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.81E-09,  avg # of iterations =  2.7

     total cpu time spent up to now is        7.9 secs

     total energy              =     -29.22328826 Ry
     Harris-Foulkes estimate   =     -29.22328823 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  6     ecut=    12.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.94E-10,  avg # of iterations =  1.7

     total cpu time spent up to now is        8.0 secs

     End of self-consistent calculation

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

    -7.3355  -6.7809  -5.9131  -4.6824  -3.1768  -1.4100   0.6241   1.9074
     4.5810   5.2543   5.7505   6.3714   6.5316   7.0458   7.6095

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

    -5.0115  -4.4655  -3.6142  -2.4070  -0.9369  -0.5110  -0.0076   0.8395
     0.8425   2.0072   2.8171   3.4937   3.9953   5.2061   6.7158

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

    -2.7459  -2.2126  -1.3778  -0.1934   1.0676   1.2429   1.5608   2.3327
     2.4602   2.7083   3.3557   3.4549   3.9433   4.8565   5.0373

     the Fermi energy is     3.4261 ev

!    total energy              =     -29.22328827 Ry
     Harris-Foulkes estimate   =     -29.22328826 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -199.08127591 Ry
     hartree contribution      =     106.23294652 Ry
     xc contribution           =     -11.28984740 Ry
     ewald contribution        =      74.91860048 Ry
     smearing contrib. (-TS)   =      -0.00371195 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.00001048
     atom    2 type  1   force =     0.00000000    0.00000000    0.00006904
     atom    3 type  1   force =     0.00000000    0.00000000   -0.00001890
     atom    4 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  1   force =     0.00000000    0.00000000    0.00001890
     atom    6 type  1   force =     0.00000000    0.00000000   -0.00006904
     atom    7 type  1   force =     0.00000000    0.00000000    0.00001048

     Total force =     0.000102     Total SCF correction =     0.000034
     SCF correction compared to forces is large: reduce conv_thr to get better values

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

     End of BFGS Geometry Optimization

     Final energy   =     -29.2232882676 Ry
Begin final coordinates

ATOMIC_POSITIONS (alat)
Al       0.500000001   0.500000001  -2.062535047
Al       0.000000000   0.000000000  -1.379672394
Al       0.500000001   0.500000001  -0.688715771
Al       0.000000000   0.000000000   0.000000000
Al       0.500000001   0.500000001   0.688715771
Al       0.000000000   0.000000000   1.379672394
Al       0.500000001   0.500000001   2.062535047
End final coordinates



     Writing output data file pwscf.save

     init_run     :      0.08s CPU      0.08s WALL (       1 calls)
     electrons    :      6.92s CPU      6.99s WALL (      10 calls)
     update_pot   :      0.09s CPU      0.09s WALL (       9 calls)
     forces       :      0.24s CPU      0.25s WALL (      10 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      :      5.79s CPU      5.89s WALL (      82 calls)
     sum_band     :      0.81s CPU      0.79s WALL (      82 calls)
     v_of_rho     :      0.21s CPU      0.20s WALL (      89 calls)
     mix_rho      :      0.09s CPU      0.11s WALL (      82 calls)

     Called by c_bands:
     init_us_2    :      0.12s CPU      0.14s WALL (     525 calls)
     cegterg      :      5.65s CPU      5.72s WALL (     246 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      3.71s CPU      3.71s WALL (     856 calls)
     g_psi        :      0.04s CPU      0.05s WALL (     607 calls)
     cdiaghg      :      0.45s CPU      0.48s WALL (     817 calls)

     Called by h_psi:
     h_psi:pot    :      3.69s CPU      3.68s WALL (     856 calls)
     h_psi:calbec :      0.40s CPU      0.47s WALL (     856 calls)
     vloc_psi     :      2.84s CPU      2.82s WALL (     856 calls)
     add_vuspsi   :      0.44s CPU      0.39s WALL (     856 calls)

     General routines
     calbec       :      0.48s CPU      0.56s WALL (     976 calls)
     fft          :      0.10s CPU      0.09s WALL (     381 calls)
     fftw         :      2.96s CPU      2.96s WALL (   21990 calls)


     PWSCF        :     7.97s CPU         8.06s WALL


   This run was terminated on:  10:15:30  12Jul2017            

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