
     Program PWSCF v.6.0 (svn rev. 13286) starts on  7Feb2017 at 15:35:13 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in ATOMIC_POSITIONS card
     Message from routine read_cards :
     ATOMIC_POSITIONS: units set to alat

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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         174     174     54                12296    12296    2232
     Max         175     175     55                12311    12311    2237
     Sum         349     349    109                24607    24607    4469


     Title: 
     AlAs 110 surface slab, relaxed (central plane fixed)                       


     bravais-lattice index     =            8
     lattice parameter (alat)  =       7.4246  a.u.
     unit-cell volume          =    3472.8750 (a.u.)^3
     number of atoms/cell      =           14
     number of atomic types    =            2
     number of electrons       =        56.00
     number of Kohn-Sham states=           28
     kinetic-energy cutoff     =      14.0000  Ry
     charge density cutoff     =      56.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)

     celldm(1)=   7.424621  celldm(2)=   1.414214  celldm(3)=   6.000000
     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   1.414214   0.000000 )  
               a(3) = (   0.000000   0.000000   6.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.707107  0.000000 )  
               b(3) = (  0.000000  0.000000  0.166667 )  


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

     PseudoPot. # 2 for As read from file:
     /home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
     MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
     Pseudo is Norm-conserving, Zval =  5.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  525 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   1

     atomic species   valence    mass     pseudopotential
        Al             3.00    26.98000     Al( 1.00)
        As             5.00    74.92000     As( 1.00)

      4 Sym. Ops. (no inversion) found ( 2 have fractional translation)



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           As  tau(   1) = (   0.0000000  -0.0447772  -0.0581587  )
         2           Al  tau(   2) = (   0.5000000   0.2514603   0.1135255  )
         3           As  tau(   3) = (   0.5000000   0.7122790   0.5041839  )
         4           Al  tau(   4) = (   0.0000000   1.0676335   0.4804606  )
         5           As  tau(   5) = (   0.0000000  -0.0039371   0.9958267  )
         6           Al  tau(   6) = (   0.5000000   0.3514010   1.0042202  )
         7           As  tau(   7) = (   0.0000000  -0.0039371   2.0041733  )
         8           Al  tau(   8) = (   0.5000000   0.3514010   1.9957798  )
         9           As  tau(   9) = (   0.5000000   0.7122790   2.4958161  )
        10           Al  tau(  10) = (   0.0000000   1.0676335   2.5195394  )
        11           As  tau(  11) = (   0.0000000  -0.0447772   3.0581587  )
        12           Al  tau(  12) = (   0.5000000   0.2514603   2.8864745  )
        13           As  tau(  13) = (   0.5000000   0.7071068   1.5000000  )
        14           Al  tau(  14) = (   0.0000000   1.0606602   1.5000000  )

     number of k points=     8
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1666667
        k(    2) = (   0.0000000  -0.3535534   0.0000000), wk =   0.1666667
        k(    3) = (   0.1666667   0.0000000   0.0000000), wk =   0.3333333
        k(    4) = (   0.1666667  -0.3535534   0.0000000), wk =   0.3333333
        k(    5) = (   0.3333333   0.0000000   0.0000000), wk =   0.3333333
        k(    6) = (   0.3333333  -0.3535534   0.0000000), wk =   0.3333333
        k(    7) = (  -0.5000000   0.0000000   0.0000000), wk =   0.1666667
        k(    8) = (  -0.5000000  -0.3535534   0.0000000), wk =   0.1666667

     Dense  grid:    24607 G-vectors     FFT dimensions: (  18,  25, 108)

     Estimated max dynamical RAM per process >      17.04MB

     Estimated total allocated dynamical RAM >      34.08MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.001931

     starting charge   55.98419, renormalised to   56.00000

     negative rho (up, down):  1.931E-03 0.000E+00
     Starting wfc are   56 randomized atomic wfcs

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:    18.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    14.00 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 =  9.99E-04,  avg # of iterations =  2.6

     negative rho (up, down):  4.586E-04 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =    -118.56704077 Ry
     Harris-Foulkes estimate   =    -118.83964576 Ry
     estimated scf accuracy    <       0.56782001 Ry

     iteration #  2     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-03,  avg # of iterations =  2.4

     negative rho (up, down):  1.468E-04 0.000E+00

     total cpu time spent up to now is        3.6 secs

     total energy              =    -118.62428989 Ry
     Harris-Foulkes estimate   =    -118.70549134 Ry
     estimated scf accuracy    <       0.13393044 Ry

     iteration #  3     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-04,  avg # of iterations =  4.0

     negative rho (up, down):  8.683E-05 0.000E+00

     total cpu time spent up to now is        4.8 secs

     total energy              =    -118.60115755 Ry
     Harris-Foulkes estimate   =    -118.73295595 Ry
     estimated scf accuracy    <       0.45978036 Ry

     iteration #  4     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-04,  avg # of iterations =  3.6

     negative rho (up, down):  2.390E-06 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =    -118.67028720 Ry
     Harris-Foulkes estimate   =    -118.67958271 Ry
     estimated scf accuracy    <       0.03263604 Ry

     iteration #  5     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.83E-05,  avg # of iterations =  2.4

     total cpu time spent up to now is        6.8 secs

     total energy              =    -118.67420875 Ry
     Harris-Foulkes estimate   =    -118.67548060 Ry
     estimated scf accuracy    <       0.00278690 Ry

     iteration #  6     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.98E-06,  avg # of iterations =  3.2

     total cpu time spent up to now is        7.9 secs

     total energy              =    -118.67498031 Ry
     Harris-Foulkes estimate   =    -118.67512902 Ry
     estimated scf accuracy    <       0.00030921 Ry

     iteration #  7     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.52E-07,  avg # of iterations =  2.9

     total cpu time spent up to now is        8.9 secs

     total energy              =    -118.67505787 Ry
     Harris-Foulkes estimate   =    -118.67506849 Ry
     estimated scf accuracy    <       0.00002852 Ry

     iteration #  8     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.09E-08,  avg # of iterations =  2.9

     total cpu time spent up to now is        9.9 secs

     total energy              =    -118.67506391 Ry
     Harris-Foulkes estimate   =    -118.67506477 Ry
     estimated scf accuracy    <       0.00000239 Ry

     iteration #  9     ecut=    14.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.27E-09,  avg # of iterations =  3.4

     total cpu time spent up to now is       11.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3109 PWs)   bands (ev):

   -11.3327 -10.9797 -10.4128  -9.7723  -9.3950  -9.2154  -9.1952  -4.8431
    -4.5602  -4.0424  -3.5072  -2.9281  -2.5710  -2.4560  -1.8614  -1.5436
    -1.4443  -1.2939  -1.1272  -0.6393  -0.5779  -0.3198  -0.0981   0.3073
     0.3429   0.4718   0.5790   0.6736

          k = 0.0000-0.3536 0.0000 (  3100 PWs)   bands (ev):

   -10.5644 -10.4828 -10.3313 -10.1894 -10.0694  -9.6557  -9.6040  -4.9032
    -4.6861  -4.1706  -3.6935  -3.1366  -2.5626  -2.2164  -0.8113  -0.6444
    -0.6411  -0.6008  -0.5779  -0.4627  -0.4127  -0.3662  -0.3244  -0.2555
    -0.0539  -0.0096   0.0737   0.2514

          k = 0.1667 0.0000 0.0000 (  3105 PWs)   bands (ev):

   -11.1464 -10.7907 -10.2390  -9.6335  -9.3261  -9.1568  -9.1303  -4.7114
    -4.4879  -4.0712  -3.5463  -2.8890  -2.5405  -2.4405  -2.3524  -2.0758
    -1.7430  -1.5560  -1.5517  -1.3251  -0.9774  -0.8439  -0.5524  -0.5104
    -0.2679  -0.0994   0.1807   0.3546

          k = 0.1667-0.3536 0.0000 (  3090 PWs)   bands (ev):

   -10.4251 -10.3359 -10.1965 -10.0392  -9.9262  -9.5020  -9.4487  -4.7462
    -4.5311  -4.1346  -3.6519  -3.4845  -2.8993  -2.8447  -1.7004  -1.6059
    -1.5020  -1.4943  -1.2297  -1.2230  -0.7116  -0.5197  -0.3475  -0.2619
    -0.1679  -0.1633   0.2205   0.2517

          k = 0.3333 0.0000 0.0000 (  3055 PWs)   bands (ev):

   -10.6116 -10.2796  -9.8032  -9.3943  -9.3795  -9.0179  -8.9878  -4.5320
    -4.5314  -4.3856  -4.0347  -3.5642  -3.0934  -2.9685  -2.7600  -2.7305
    -2.2503  -1.9007  -1.8192  -1.4676  -1.2493  -1.1964  -1.0833  -0.7779
    -0.6689  -0.3963  -0.0927   0.2374

          k = 0.3333-0.3536 0.0000 (  3056 PWs)   bands (ev):

   -10.0835  -9.9692  -9.8704  -9.6828  -9.6137  -9.1320  -9.0952  -4.6356
    -4.5344  -4.4282  -4.3375  -4.2757  -3.8956  -3.7899  -2.6097  -2.5833
    -2.2847  -2.2807  -1.3326  -1.2997  -1.0728  -0.9948  -0.6428  -0.3772
    -0.3205  -0.1749   0.0963   0.2943

          k =-0.5000 0.0000 0.0000 (  3048 PWs)   bands (ev):

    -9.9804  -9.8388  -9.7693  -9.5265  -9.4778  -8.9379  -8.9046  -4.6750
    -4.6563  -4.2303  -4.1567  -4.0616  -4.0374  -3.9626  -2.4865  -2.3861
    -2.1180  -1.9093  -1.7403  -1.5759  -1.4912  -1.2229  -1.1384  -0.7666
    -0.6436  -0.5175  -0.0803   0.1753

          k =-0.5000-0.3536 0.0000 (  3076 PWs)   bands (ev):

    -9.8866  -9.7541  -9.6805  -9.4658  -9.4247  -8.9027  -8.8744  -5.1747
    -4.9860  -4.9346  -4.5651  -4.4122  -4.3646  -4.2309  -2.5960  -2.5915
    -2.1171  -2.0229  -1.7820  -1.6320  -1.2810  -0.9923  -0.7747  -0.5132
    -0.4460  -0.2644   0.1474   0.2905

     highest occupied level (ev):     0.6736

!    total energy              =    -118.67506451 Ry
     Harris-Foulkes estimate   =    -118.67506473 Ry
     estimated scf accuracy    <       0.00000027 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -632.57090873 Ry
     hartree contribution      =     330.04688322 Ry
     xc contribution           =     -33.43126572 Ry
     ewald contribution        =     217.28022672 Ry

     convergence has been achieved in   9 iterations

     Writing output data file AlAs110.save

     init_run     :      0.83s CPU      0.83s WALL (       1 calls)
     electrons    :     10.16s CPU     10.19s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.65s CPU      0.65s WALL (       1 calls)
     potinit      :      0.04s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      9.40s CPU      9.42s WALL (      10 calls)
     sum_band     :      0.72s CPU      0.72s WALL (      10 calls)
     v_of_rho     :      0.02s CPU      0.03s WALL (      10 calls)
     mix_rho      :      0.02s CPU      0.02s WALL (      10 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.09s WALL (     168 calls)
     cegterg      :      9.27s CPU      9.30s WALL (      80 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      5.71s CPU      5.76s WALL (     323 calls)
     g_psi        :      0.03s CPU      0.03s WALL (     235 calls)
     cdiaghg      :      0.70s CPU      0.68s WALL (     307 calls)

     Called by h_psi:
     h_psi:pot    :      5.68s CPU      5.72s WALL (     323 calls)
     h_psi:calbec :      1.12s CPU      1.11s WALL (     323 calls)
     vloc_psi     :      3.66s CPU      3.67s WALL (     323 calls)
     add_vuspsi   :      0.90s CPU      0.94s WALL (     323 calls)

     General routines
     calbec       :      1.12s CPU      1.11s WALL (     323 calls)
     fft          :      0.03s CPU      0.02s WALL (      41 calls)
     fftw         :      3.96s CPU      3.91s WALL (   15692 calls)
     davcio       :      0.00s CPU      0.00s WALL (       8 calls)

     Parallel routines
     fft_scatter  :      0.48s CPU      0.46s WALL (   15733 calls)

     PWSCF        :    11.04s CPU        11.07s WALL


   This run was terminated on:  15:35:24   7Feb2017            

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