
     Program PWSCF v.5.1.2 starts on  8Mar2023 at  2:25:57 

     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
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file Al.UPF: wavefunction(s)  Xn Xn Xn renormalized
     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         373     373    129                 5449     5449    1045



     bravais-lattice index     =            1
     lattice parameter (alat)  =       8.8817  a.u.
     unit-cell volume          =     700.6323 (a.u.)^3
     number of atoms/cell      =            4
     number of atomic types    =            1
     number of electrons       =        12.00
     number of Kohn-Sham states=           10
     kinetic-energy cutoff     =      15.0000  Ry
     charge density cutoff     =      60.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW NOGX NOGC ( 1  4  0  0 0 0)

     celldm(1)=   8.881713  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

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

     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  1.000000 )  


     PseudoPot. # 1 for Al read from file:
     ./Al.UPF
     MD5 check sum: 09c8fb0da6a82f737b7262a5619bce02
     Pseudo is Projector augmented-wave + core cor, Zval =  3.0
     Generated using ATOMPAW code
     Shape of augmentation charge: SINC**2
     Using radial grid of 2342 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Al  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Al  tau(   2) = (   0.5000000   0.5000000   0.0000000  )
         3           Al  tau(   3) = (   0.5000000   0.0000000   0.5000000  )
         4           Al  tau(   4) = (   0.0000000   0.5000000   0.5000000  )

     number of k points=     8  Fermi-Dirac smearing, width (Ry)=  0.0500
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   0.2500000
        k(    3) = (   0.0000000  -0.5000000   0.0000000), wk =   0.2500000
        k(    4) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.2500000
        k(    5) = (  -0.5000000   0.0000000   0.0000000), wk =   0.2500000
        k(    6) = (  -0.5000000   0.0000000  -0.5000000), wk =   0.2500000
        k(    7) = (  -0.5000000  -0.5000000   0.0000000), wk =   0.2500000
        k(    8) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.2500000

     Dense  grid:     5449 G-vectors     FFT dimensions: (  24,  24,  24)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.11 Mb     (     691,   10)
        NL pseudopotentials             0.34 Mb     (     691,   32)
        Each V/rho on FFT grid          0.21 Mb     (   13824)
        Each G-vector array             0.04 Mb     (    5449)
        G-vector shells                 0.00 Mb     (     101)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.42 Mb     (     691,   40)
        Each subspace H/S matrix        0.02 Mb     (      40,   40)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      32,   10)
        Arrays for rho mixing           1.69 Mb     (   13824,    8)

     Check: negative/imaginary core charge=   -0.000005    0.000000

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.008945

     starting charge   11.99111, renormalised to   12.00000

     negative rho (up, down):  8.952E-03 0.000E+00
     Starting wfc are   32 randomized atomic wfcs

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:     5.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.74E-04,  avg # of iterations =  1.8

     negative rho (up, down):  8.274E-03 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =    -150.10255421 Ry
     Harris-Foulkes estimate   =    -150.86034513 Ry
     estimated scf accuracy    <       0.02037648 Ry

     iteration #  2     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-04,  avg # of iterations =  3.9

     negative rho (up, down):  8.378E-03 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =    -150.03483779 Ry
     Harris-Foulkes estimate   =    -150.11084225 Ry
     estimated scf accuracy    <       0.00749210 Ry

     iteration #  3     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.24E-05,  avg # of iterations =  2.0

     negative rho (up, down):  8.653E-03 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =    -150.01346599 Ry
     Harris-Foulkes estimate   =    -150.03660992 Ry
     estimated scf accuracy    <       0.00065015 Ry

     iteration #  4     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.42E-06,  avg # of iterations =  3.5

     negative rho (up, down):  8.816E-03 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =    -150.00927722 Ry
     Harris-Foulkes estimate   =    -150.01377059 Ry
     estimated scf accuracy    <       0.00025018 Ry

     iteration #  5     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-06,  avg # of iterations =  4.8

     negative rho (up, down):  8.945E-03 0.000E+00

     total cpu time spent up to now is        5.6 secs

     total energy              =    -150.00717636 Ry
     Harris-Foulkes estimate   =    -150.00953050 Ry
     estimated scf accuracy    <       0.00060995 Ry

     iteration #  6     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-06,  avg # of iterations =  1.6

     negative rho (up, down):  8.974E-03 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =    -150.00696040 Ry
     Harris-Foulkes estimate   =    -150.00721002 Ry
     estimated scf accuracy    <       0.00018517 Ry

     iteration #  7     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-06,  avg # of iterations =  1.2

     negative rho (up, down):  8.972E-03 0.000E+00

     total cpu time spent up to now is        6.5 secs

     total energy              =    -150.00695760 Ry
     Harris-Foulkes estimate   =    -150.00697147 Ry
     estimated scf accuracy    <       0.00005020 Ry

     iteration #  8     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  3.8

     negative rho (up, down):  8.972E-03 0.000E+00

     total cpu time spent up to now is        7.1 secs

     total energy              =    -150.00704892 Ry
     Harris-Foulkes estimate   =    -150.00704906 Ry
     estimated scf accuracy    <       0.00024315 Ry

     iteration #  9     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.972E-03 0.000E+00

     total cpu time spent up to now is        7.6 secs

     total energy              =    -150.00704876 Ry
     Harris-Foulkes estimate   =    -150.00704908 Ry
     estimated scf accuracy    <       0.00024363 Ry

     iteration # 10     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.979E-03 0.000E+00

     total cpu time spent up to now is        8.0 secs

     total energy              =    -150.00699673 Ry
     Harris-Foulkes estimate   =    -150.00704880 Ry
     estimated scf accuracy    <       0.00024356 Ry

     iteration # 11     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  2.6

     negative rho (up, down):  8.976E-03 0.000E+00

     total cpu time spent up to now is        8.6 secs

     total energy              =    -150.00701183 Ry
     Harris-Foulkes estimate   =    -150.00701334 Ry
     estimated scf accuracy    <       0.00020128 Ry

     iteration # 12     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.973E-03 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =    -150.00699613 Ry
     Harris-Foulkes estimate   =    -150.00701201 Ry
     estimated scf accuracy    <       0.00019540 Ry

     iteration # 13     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.967E-03 0.000E+00

     total cpu time spent up to now is        9.5 secs

     total energy              =    -150.00699279 Ry
     Harris-Foulkes estimate   =    -150.00699767 Ry
     estimated scf accuracy    <       0.00014750 Ry

     iteration # 14     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       10.0 secs

     total energy              =    -150.00697960 Ry
     Harris-Foulkes estimate   =    -150.00699334 Ry
     estimated scf accuracy    <       0.00013075 Ry

     iteration # 15     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.962E-03 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =    -150.00695359 Ry
     Harris-Foulkes estimate   =    -150.00698140 Ry
     estimated scf accuracy    <       0.00009200 Ry

     iteration # 16     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  3.1

     negative rho (up, down):  8.957E-03 0.000E+00

     total cpu time spent up to now is       11.0 secs

     total energy              =    -150.00709550 Ry
     Harris-Foulkes estimate   =    -150.00703032 Ry
     estimated scf accuracy    <       0.00019194 Ry

     iteration # 17     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  3.0

     negative rho (up, down):  8.963E-03 0.000E+00

     total cpu time spent up to now is       11.6 secs

     total energy              =    -150.00723833 Ry
     Harris-Foulkes estimate   =    -150.00725533 Ry
     estimated scf accuracy    <       0.00115650 Ry

     iteration # 18     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.961E-03 0.000E+00

     total cpu time spent up to now is       12.1 secs

     total energy              =    -150.00719748 Ry
     Harris-Foulkes estimate   =    -150.00723952 Ry
     estimated scf accuracy    <       0.00110177 Ry

     iteration # 19     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.969E-03 0.000E+00

     total cpu time spent up to now is       12.5 secs

     total energy              =    -150.00713537 Ry
     Harris-Foulkes estimate   =    -150.00719875 Ry
     estimated scf accuracy    <       0.00096690 Ry

     iteration # 20     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.6

     negative rho (up, down):  8.968E-03 0.000E+00

     total cpu time spent up to now is       13.0 secs

     total energy              =    -150.00709922 Ry
     Harris-Foulkes estimate   =    -150.00714008 Ry
     estimated scf accuracy    <       0.00077137 Ry

     iteration # 21     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.967E-03 0.000E+00

     total cpu time spent up to now is       13.5 secs

     total energy              =    -150.00707455 Ry
     Harris-Foulkes estimate   =    -150.00710145 Ry
     estimated scf accuracy    <       0.00064281 Ry

     iteration # 22     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.0

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       14.0 secs

     total energy              =    -150.00704538 Ry
     Harris-Foulkes estimate   =    -150.00707665 Ry
     estimated scf accuracy    <       0.00057218 Ry

     iteration # 23     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  2.2

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       14.5 secs

     total energy              =    -150.00702080 Ry
     Harris-Foulkes estimate   =    -150.00706718 Ry
     estimated scf accuracy    <       0.00033345 Ry

     iteration # 24     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.5

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       15.0 secs

     total energy              =    -150.00698522 Ry
     Harris-Foulkes estimate   =    -150.00702830 Ry
     estimated scf accuracy    <       0.00020537 Ry

     iteration # 25     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  2.0

     negative rho (up, down):  8.966E-03 0.000E+00

     total cpu time spent up to now is       15.5 secs

     total energy              =    -150.00697486 Ry
     Harris-Foulkes estimate   =    -150.00699749 Ry
     estimated scf accuracy    <       0.00005723 Ry

     iteration # 26     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-07,  avg # of iterations =  1.5

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       16.0 secs

     total energy              =    -150.00698314 Ry
     Harris-Foulkes estimate   =    -150.00698315 Ry
     estimated scf accuracy    <       0.00000416 Ry

     iteration # 27     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.1

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       16.5 secs

     total energy              =    -150.00698328 Ry
     Harris-Foulkes estimate   =    -150.00698328 Ry
     estimated scf accuracy    <       0.00000430 Ry

     iteration # 28     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       17.0 secs

     total energy              =    -150.00698330 Ry
     Harris-Foulkes estimate   =    -150.00698330 Ry
     estimated scf accuracy    <       0.00000431 Ry

     iteration # 29     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       17.5 secs

     total energy              =    -150.00698333 Ry
     Harris-Foulkes estimate   =    -150.00698330 Ry
     estimated scf accuracy    <       0.00000432 Ry

     iteration # 30     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       18.0 secs

     total energy              =    -150.00698347 Ry
     Harris-Foulkes estimate   =    -150.00698333 Ry
     estimated scf accuracy    <       0.00000442 Ry

     iteration # 31     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.963E-03 0.000E+00

     total cpu time spent up to now is       18.5 secs

     total energy              =    -150.00698118 Ry
     Harris-Foulkes estimate   =    -150.00698348 Ry
     estimated scf accuracy    <       0.00000494 Ry

     iteration # 32     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     ethr =  3.47E-08,  avg # of iterations =  4.2

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       19.0 secs

     total energy              =    -150.00702819 Ry
     Harris-Foulkes estimate   =    -150.00701768 Ry
     estimated scf accuracy    <       0.00012891 Ry

     iteration # 33     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.2

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       19.5 secs

     total energy              =    -150.00702899 Ry
     Harris-Foulkes estimate   =    -150.00702866 Ry
     estimated scf accuracy    <       0.00016891 Ry

     iteration # 34     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       20.0 secs

     total energy              =    -150.00702573 Ry
     Harris-Foulkes estimate   =    -150.00702901 Ry
     estimated scf accuracy    <       0.00017003 Ry

     iteration # 35     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.0

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       20.5 secs

     total energy              =    -150.00698341 Ry
     Harris-Foulkes estimate   =    -150.00702576 Ry
     estimated scf accuracy    <       0.00015932 Ry

     iteration # 36     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  2.5

     negative rho (up, down):  8.964E-03 0.000E+00

     total cpu time spent up to now is       21.1 secs

     total energy              =    -150.00698619 Ry
     Harris-Foulkes estimate   =    -150.00699148 Ry
     estimated scf accuracy    <       0.00003430 Ry

     iteration # 37     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  1.4

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       21.6 secs

     total energy              =    -150.00698061 Ry
     Harris-Foulkes estimate   =    -150.00698672 Ry
     estimated scf accuracy    <       0.00001688 Ry

     iteration # 38     ecut=    15.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.47E-08,  avg # of iterations =  2.1

     negative rho (up, down):  8.965E-03 0.000E+00

     total cpu time spent up to now is       22.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   691 PWs)   bands (ev):

    -4.5222   1.9456   1.9459   1.9464   1.9828   1.9828   1.9831   7.6651
     7.6653   7.6654

          k = 0.0000 0.0000-0.5000 (   682 PWs)   bands (ev):

    -2.8751  -2.8738   2.8213   2.8218   3.5591   3.5594   3.5604   3.5606
     4.6669   4.6673

          k = 0.0000-0.5000 0.0000 (   682 PWs)   bands (ev):

    -2.8817  -2.8672   2.8208   2.8223   3.5535   3.5536   3.5662   3.5663
     4.6667   4.6675

          k = 0.0000-0.5000-0.5000 (   680 PWs)   bands (ev):

    -1.2630  -1.2617  -1.2488  -1.2473   5.1235   5.1245   5.1359   5.1371
     5.2918   5.3075

          k =-0.5000 0.0000 0.0000 (   682 PWs)   bands (ev):

    -2.8745  -2.8743   2.8214   2.8217   3.5597   3.5599   3.5599   3.5601
     4.6671   4.6671

          k =-0.5000 0.0000-0.5000 (   680 PWs)   bands (ev):

    -1.2560  -1.2559  -1.2547  -1.2543   5.1295   5.1296   5.1308   5.1311
     5.3010   5.3011

          k =-0.5000-0.5000 0.0000 (   680 PWs)   bands (ev):

    -1.2625  -1.2622  -1.2481  -1.2479   5.1238   5.1240   5.1364   5.1366
     5.3081   5.3083

          k =-0.5000-0.5000-0.5000 (   672 PWs)   bands (ev):

    -0.0683  -0.0681  -0.0670  -0.0663   0.9071   0.9077   0.9086   0.9089
    11.1525  11.1537

     the Fermi energy is     3.8149 ev

!    total energy              =    -150.00698191 Ry
     Harris-Foulkes estimate   =    -150.00698244 Ry
     estimated scf accuracy    <       0.00000071 Ry

     total all-electron energy =      -150.006982 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =       9.12296088 Ry
     hartree contribution      =       0.11119747 Ry
     xc contribution           =      -7.70163050 Ry
     ewald contribution        =     -18.58369415 Ry
     one-center paw contrib.   =    -132.67318292 Ry
     smearing contrib. (-TS)   =      -0.28263269 Ry

     convergence has been achieved in  38 iterations

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  8.965E-03 0.000E+00
     atom    1 type  1   force =    -0.00000242   -0.00154941    0.00005380
     atom    2 type  1   force =    -0.00001352    0.00154973    0.00005170
     atom    3 type  1   force =     0.00001391   -0.00154696   -0.00005362
     atom    4 type  1   force =     0.00000204    0.00154664   -0.00005188

     Total force =     0.003098     Total SCF correction =     0.000654
     SCF correction compared to forces is large: reduce conv_thr to get better values


     entering subroutine stress ...


     negative rho (up, down):  8.965E-03 0.000E+00
          total   stress  (Ry/bohr**3)                   (kbar)     P=  -81.52
  -0.00055382  -0.00000016   0.00000009        -81.47     -0.02      0.01
  -0.00000016  -0.00055381  -0.00000031         -0.02    -81.47     -0.05
   0.00000009  -0.00000031  -0.00055486          0.01     -0.05    -81.62


     Writing output data file al.save

     init_run     :      1.61s CPU      1.62s WALL (       1 calls)
     electrons    :     19.47s CPU     19.83s WALL (       1 calls)
     forces       :      0.14s CPU      0.14s WALL (       1 calls)
     stress       :      0.30s CPU      0.31s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.34s CPU      0.34s WALL (       1 calls)
     potinit      :      0.21s CPU      0.21s WALL (       1 calls)

     Called by electrons:
     c_bands      :      9.01s CPU      9.19s WALL (      39 calls)
     sum_band     :      2.25s CPU      2.30s WALL (      39 calls)
     v_of_rho     :      0.19s CPU      0.19s WALL (      39 calls)
     newd         :      0.66s CPU      0.67s WALL (      39 calls)
     mix_rho      :      0.15s CPU      0.19s WALL (      39 calls)

     Called by c_bands:
     init_us_2    :      0.29s CPU      0.31s WALL (     648 calls)
     cegterg      :      8.51s CPU      8.64s WALL (     312 calls)

     Called by *egterg:
     h_psi        :      6.71s CPU      6.81s WALL (     886 calls)
     s_psi        :      0.54s CPU      0.55s WALL (     886 calls)
     g_psi        :      0.06s CPU      0.06s WALL (     566 calls)
     cdiaghg      :      0.28s CPU      0.29s WALL (     870 calls)

     Called by h_psi:
     add_vuspsi   :      0.55s CPU      0.55s WALL (     886 calls)

     General routines
     calbec       :      0.83s CPU      0.85s WALL (    1214 calls)
     fft          :      0.12s CPU      0.13s WALL (     244 calls)
     fftw         :      5.87s CPU      5.97s WALL (   18206 calls)
     davcio       :      0.08s CPU      0.10s WALL (    1634 calls)


     PAW routines
     PAW_pot      :      7.40s CPU      7.49s WALL (      39 calls)

     PWSCF        :    22.23s CPU        22.64s WALL


   This run was terminated on:   2:26:19   8Mar2023            

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