
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 2:37 

     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 atom-sigmapbe.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
               file O.pbe-rrkjus.UPF: wavefunction(s)  2S renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        1597     793    193                47833    16879    2103



     bravais-lattice index     =            1
     lattice parameter (alat)  =      10.0000  a.u.
     unit-cell volume          =    1000.0000 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic types    =            1
     number of electrons       =         6.00
     number of Kohn-Sham states=            6
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.2500
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  10.000000  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 O  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-rrkjus.UPF
     MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1269 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
        O              6.00    15.99994     O ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.000

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:    23917 G-vectors     FFT dimensions: (  45,  45,  45)

     Smooth grid:     8440 G-vectors     FFT dimensions: (  32,  32,  32)

     Occupations read from input 

      Spin-up

        1.0000   1.0000   1.0000   1.0000   0.0000   0.0000

      Spin-down

        1.0000   0.3333   0.3333   0.3333   0.0000   0.0000

     Estimated max dynamical RAM per process >      44.22 MB
     Generating pointlists ...
     new r_m :   0.4125 (alat units)  4.1250 (a.u.) for type    1

     Initial potential from superposition of free atoms

     starting charge    6.00000, renormalised to    6.00000

     negative rho (up, down):  3.791E-06 3.791E-06
     Starting wfc are    4 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        0.8 secs

     per-process dynamical memory:    20.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.5

     negative rho (up, down):  3.603E-06 2.558E-06

     total cpu time spent up to now is        1.2 secs

     total energy              =     -31.42251810 Ry
     Harris-Foulkes estimate   =     -31.37474755 Ry
     estimated scf accuracy    <       0.07309321 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  2     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.22E-03,  avg # of iterations =  1.0

     negative rho (up, down):  4.974E-03 7.832E-03

     total cpu time spent up to now is        1.6 secs

     total energy              =     -31.48681741 Ry
     Harris-Foulkes estimate   =     -31.42285488 Ry
     estimated scf accuracy    <       0.04338136 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  3     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  7.23E-04,  avg # of iterations =  1.5

     negative rho (up, down):  3.739E-03 5.476E-03

     total cpu time spent up to now is        1.9 secs

     total energy              =     -31.49066311 Ry
     Harris-Foulkes estimate   =     -31.49011057 Ry
     estimated scf accuracy    <       0.00031457 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  4     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  5.24E-06,  avg # of iterations =  7.0

     negative rho (up, down):  2.880E-03 3.630E-03

     total cpu time spent up to now is        2.2 secs

     total energy              =     -31.49117513 Ry
     Harris-Foulkes estimate   =     -31.49077228 Ry
     estimated scf accuracy    <       0.00004008 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  5     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  6.68E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.078E-03 2.335E-03

     total cpu time spent up to now is        2.6 secs

     total energy              =     -31.49104247 Ry
     Harris-Foulkes estimate   =     -31.49119795 Ry
     estimated scf accuracy    <       0.00001202 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  6     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.00E-07,  avg # of iterations =  2.0

     negative rho (up, down):  1.387E-03 1.571E-03

     total cpu time spent up to now is        2.9 secs

     total energy              =     -31.49103512 Ry
     Harris-Foulkes estimate   =     -31.49104740 Ry
     estimated scf accuracy    <       0.00000077 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  7     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  2.0

     negative rho (up, down):  9.256E-04 1.044E-03

     total cpu time spent up to now is        3.3 secs

     total energy              =     -31.49108228 Ry
     Harris-Foulkes estimate   =     -31.49103601 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  8     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  5.01E-10,  avg # of iterations =  3.0

     negative rho (up, down):  5.988E-04 6.754E-04

     total cpu time spent up to now is        3.7 secs

     total energy              =     -31.49103914 Ry
     Harris-Foulkes estimate   =     -31.49108270 Ry
     estimated scf accuracy    <       0.00000003 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration #  9     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  4.37E-10,  avg # of iterations =  2.0

     negative rho (up, down):  3.796E-04 4.306E-04

     total cpu time spent up to now is        4.0 secs

     total energy              =     -31.49101865 Ry
     Harris-Foulkes estimate   =     -31.49103923 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 10     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.85E-10,  avg # of iterations =  2.5

     negative rho (up, down):  2.373E-04 2.731E-04

     total cpu time spent up to now is        4.4 secs

     total energy              =     -31.49101318 Ry
     Harris-Foulkes estimate   =     -31.49101874 Ry
     estimated scf accuracy    <       0.00000002 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     iteration # 11     ecut=    25.00 Ry     beta= 0.25
     Davidson diagonalization with overlap
     ethr =  2.60E-10,  avg # of iterations =  2.5

     negative rho (up, down):  1.111E-05 2.655E-07

     Magnetic moment per site:
     atom:    1    charge:    5.9921    magn:    1.9992    constr:    0.0000

     total cpu time spent up to now is        4.8 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 (  1052 PWs)   bands (ev):

   -24.6105  -9.5351  -9.5351  -9.5351  -0.6504   4.2820

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 (  1052 PWs)   bands (ev):

   -21.2305  -6.3592  -6.3592  -6.3592  -0.4257   4.4441

     highest occupied, lowest unoccupied level (ev):    -6.3592   -0.6504

!    total energy              =     -31.49101926 Ry
     Harris-Foulkes estimate   =     -31.49101322 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -31.96175371 Ry
     hartree contribution      =      17.29522055 Ry
     xc contribution           =      -6.61021510 Ry
     ewald contribution        =     -10.21427100 Ry

     total magnetization       =     2.00 Bohr mag/cell
     absolute magnetization    =     2.00 Bohr mag/cell

     convergence has been achieved in  11 iterations


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  -14.98
  -0.00010182   0.00000000   0.00000000        -14.98      0.00      0.00
   0.00000000  -0.00010182   0.00000000          0.00    -14.98      0.00
   0.00000000   0.00000000  -0.00010182          0.00      0.00    -14.98


     Writing output data file pwscf.save

     init_run     :      0.76s CPU      0.77s WALL (       1 calls)
     electrons    :      3.92s CPU      3.96s WALL (       1 calls)
     stress       :      0.29s CPU      0.29s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.25s CPU      0.26s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.27s CPU      0.26s WALL (      11 calls)
     sum_band     :      0.62s CPU      0.65s WALL (      11 calls)
     v_of_rho     :      2.69s CPU      2.69s WALL (      12 calls)
     newd         :      0.29s CPU      0.30s WALL (      12 calls)
     mix_rho      :      0.17s CPU      0.18s WALL (      11 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      48 calls)
     regterg      :      0.26s CPU      0.25s WALL (      22 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      22 calls)
     addusdens    :      0.35s CPU      0.37s WALL (      11 calls)

     Called by *egterg:
     h_psi        :      0.23s CPU      0.20s WALL (      88 calls)
     s_psi        :      0.00s CPU      0.00s WALL (      88 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      64 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (      86 calls)

     Called by h_psi:
     h_psi:pot    :      0.23s CPU      0.20s WALL (      88 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (      88 calls)
     vloc_psi     :      0.22s CPU      0.18s WALL (      88 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (      88 calls)

     General routines
     calbec       :      0.01s CPU      0.01s WALL (     112 calls)
     fft          :      1.10s CPU      1.07s WALL (     371 calls)
     ffts         :      0.01s CPU      0.03s WALL (      46 calls)
     fftw         :      0.21s CPU      0.18s WALL (     472 calls)
     interpolate  :      0.18s CPU      0.18s WALL (      46 calls)


     PWSCF        :     5.11s CPU         5.17s WALL


   This run was terminated on:  10: 2:42  12Jul2017            

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