
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13: 7 

     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 paw-bfgs.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

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2161    2161    547                65955    65955    8291



     bravais-lattice index     =            2
     lattice parameter (alat)  =      25.0000  a.u.
     unit-cell volume          =    3906.2500 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     nstep                     =           50


     celldm(1)=  25.000000  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) = (  -0.500000   0.000000   0.500000 )  
               a(2) = (   0.000000   0.500000   0.500000 )  
               a(3) = (  -0.500000   0.500000   0.000000 )  

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


     PseudoPot. # 1 for  O read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF
     MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1095 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  H read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000      O( 1.00)
        H              1.00     1.00000      H( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        O            0.100
        H           -0.100

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.0446536  -0.0583088   0.0000000  )
         2           H   tau(   2) = (   0.0446536   0.0583088   0.0000000  )
         3           O   tau(   3) = (  -0.0005072   0.0000000   0.0000000  )

     number of k points=     1  gaussian smearing, width (Ry)=  0.0050
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:    32978 G-vectors     FFT dimensions: (  60,  60,  60)

     Estimated max dynamical RAM per process >      77.61 MB
     Generating pointlists ...
     new r_m :   0.0304 (alat units)  0.7606 (a.u.) for type    1
     new r_m :   0.0304 (alat units)  0.7606 (a.u.) for type    2

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.007358
     Check: negative starting charge=(component2):   -0.006806

     starting charge    7.99999, renormalised to    8.00000

     negative rho (up, down):  7.358E-03 6.806E-03
     Starting wfc are    6 randomized atomic wfcs +    2 random wfc

     total cpu time spent up to now is        2.3 secs

     per-process dynamical memory:    46.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  1.201E-02 1.163E-02

     total cpu time spent up to now is        3.8 secs

     total energy              =     -43.79415862 Ry
     Harris-Foulkes estimate   =     -44.11332745 Ry
     estimated scf accuracy    <       0.43264773 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.12 Bohr mag/cell

     iteration #  2     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.41E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.148E-02 1.124E-02

     total cpu time spent up to now is        5.0 secs

     total energy              =     -43.87241102 Ry
     Harris-Foulkes estimate   =     -44.10512140 Ry
     estimated scf accuracy    <       0.46810851 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.09 Bohr mag/cell

     iteration #  3     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.41E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.344E-02 1.334E-02

     total cpu time spent up to now is        6.2 secs

     total energy              =     -43.97650439 Ry
     Harris-Foulkes estimate   =     -43.97934044 Ry
     estimated scf accuracy    <       0.00727080 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.06 Bohr mag/cell

     iteration #  4     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.09E-05,  avg # of iterations =  5.0

     negative rho (up, down):  1.313E-02 1.306E-02

     total cpu time spent up to now is        7.5 secs

     total energy              =     -43.97829752 Ry
     Harris-Foulkes estimate   =     -43.97852025 Ry
     estimated scf accuracy    <       0.00060885 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  5     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged in regterg
     c_bands:  1 eigenvalues not converged
     ethr =  7.61E-06,  avg # of iterations = 20.0

     negative rho (up, down):  1.300E-02 1.298E-02

     total cpu time spent up to now is        9.1 secs

     total energy              =     -43.97831322 Ry
     Harris-Foulkes estimate   =     -43.97833010 Ry
     estimated scf accuracy    <       0.00008017 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.01 Bohr mag/cell

     iteration #  6     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 16.0

     negative rho (up, down):  1.302E-02 1.303E-02

     total cpu time spent up to now is       10.6 secs

     total energy              =     -43.97832761 Ry
     Harris-Foulkes estimate   =     -43.97832571 Ry
     estimated scf accuracy    <       0.00000197 Ry

     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     iteration #  7     ecut=    25.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.47E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.303E-02 1.304E-02

     Magnetic moment per site:
     atom:    1    charge:    0.4018    magn:   -0.0000    constr:    0.0000
     atom:    2    charge:    0.4018    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    1.9320    magn:    0.0001    constr:    0.0000

     total cpu time spent up to now is       11.7 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (  4146 PWs)   bands (ev):

   -25.0562 -12.8491  -9.0708  -7.0270  -1.3048   0.6345   0.9065   1.4936

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


          k = 0.0000 0.0000 0.0000 (  4146 PWs)   bands (ev):

   -25.0554 -12.8491  -9.0704  -7.0268  -1.3048   0.6343   0.9064   1.4941

     the Fermi energy is    -5.0755 ev

!    total energy              =     -43.97832858 Ry
     Harris-Foulkes estimate   =     -43.97832896 Ry
     estimated scf accuracy    <       0.00000085 Ry

     total all-electron energy =      -152.739075 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -58.59520118 Ry
     hartree contribution      =      30.92266714 Ry
     xc contribution           =      -8.39921823 Ry
     ewald contribution        =       2.01807976 Ry
     one-center paw contrib.   =      -9.92465607 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     total magnetization       =    -0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell

     convergence has been achieved in   7 iterations

     negative rho (up, down):  1.303E-02 1.304E-02

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

     atom    1 type  2   force =     0.00004434    0.00015665    0.00000000
     atom    2 type  2   force =     0.00004434   -0.00015665    0.00000000
     atom    3 type  1   force =    -0.00008869    0.00000000   -0.00000000

     Total force =     0.000247     Total SCF correction =     0.001241
     SCF correction compared to forces is large: reduce conv_thr to get better values

     BFGS Geometry Optimization

     bfgs converged in   1 scf cycles and   0 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -43.9783285754 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
H        1.116339788  -1.457719099   0.000000000
H        1.116339788   1.457719099   0.000000000
O       -0.012679577   0.000000000   0.000000000
End final coordinates



     Writing output data file pwscf.save

     init_run     :      1.98s CPU      2.01s WALL (       1 calls)
     electrons    :      9.38s CPU      9.46s WALL (       1 calls)
     forces       :      0.67s CPU      0.68s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.10s CPU      0.09s WALL (       1 calls)
     potinit      :      0.83s CPU      0.84s WALL (       1 calls)

     Called by electrons:
     c_bands      :      2.74s CPU      2.75s WALL (       7 calls)
     sum_band     :      0.95s CPU      0.96s WALL (       7 calls)
     v_of_rho     :      4.17s CPU      4.20s WALL (       8 calls)
     newd         :      0.37s CPU      0.37s WALL (       8 calls)
     PAW_pot      :      1.71s CPU      1.71s WALL (       8 calls)
     mix_rho      :      0.18s CPU      0.17s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.05s WALL (      32 calls)
     regterg      :      2.70s CPU      2.71s WALL (      14 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      14 calls)
     addusdens    :      0.40s CPU      0.41s WALL (       7 calls)

     Called by *egterg:
     h_psi        :      2.46s CPU      2.46s WALL (     122 calls)
     s_psi        :      0.02s CPU      0.03s WALL (     122 calls)
     g_psi        :      0.02s CPU      0.01s WALL (     106 calls)
     rdiaghg      :      0.02s CPU      0.02s WALL (     120 calls)

     Called by h_psi:
     h_psi:pot    :      2.45s CPU      2.45s WALL (     122 calls)
     h_psi:calbec :      0.08s CPU      0.06s WALL (     122 calls)
     vloc_psi     :      2.34s CPU      2.36s WALL (     122 calls)
     add_vuspsi   :      0.04s CPU      0.03s WALL (     122 calls)

     General routines
     calbec       :      0.09s CPU      0.08s WALL (     144 calls)
     fft          :      1.48s CPU      1.50s WALL (     215 calls)
     fftw         :      2.27s CPU      2.30s WALL (     542 calls)


     PWSCF        :    12.38s CPU        12.56s WALL


   This run was terminated on:  10:13:19  12Jul2017            

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