
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15: 6 

     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 relax-extfor.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.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file C.pz-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        1649    1101    277                50541    27609    3407



     bravais-lattice index     =            1
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =        10.00
     number of Kohn-Sham states=            5
     kinetic-energy cutoff     =      24.0000  Ry
     charge density cutoff     =     144.0000  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)
     nstep                     =           50


     celldm(1)=  12.000000  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.pz-rrkjus.UPF
     MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
     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 


     PseudoPot. # 2 for C  read from file:
     /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF
     MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1425 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     1.00000     O ( 1.00)
        C              4.00     1.00000     C ( 1.00)

      8 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.1783333   0.0000000   0.0000000  )
         2           O   tau(   2) = (   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 =   2.0000000

     Dense  grid:    25271 G-vectors     FFT dimensions: (  45,  45,  45)

     Smooth grid:    13805 G-vectors     FFT dimensions: (  40,  40,  40)

     Estimated max dynamical RAM per process >      37.37 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.003775

     starting charge    9.99996, renormalised to   10.00000

     negative rho (up, down):  3.775E-03 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.2 secs

     per-process dynamical memory:    30.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  5.607E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -43.49301327 Ry
     Harris-Foulkes estimate   =     -43.62695786 Ry
     estimated scf accuracy    <       0.20618221 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-03,  avg # of iterations =  4.0

     negative rho (up, down):  8.885E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -43.48453642 Ry
     Harris-Foulkes estimate   =     -43.65502795 Ry
     estimated scf accuracy    <       0.40644458 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-03,  avg # of iterations =  3.0

     negative rho (up, down):  4.900E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -43.56913650 Ry
     Harris-Foulkes estimate   =     -43.57402117 Ry
     estimated scf accuracy    <       0.01314920 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-04,  avg # of iterations =  2.0

     negative rho (up, down):  4.695E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -43.57091609 Ry
     Harris-Foulkes estimate   =     -43.57130745 Ry
     estimated scf accuracy    <       0.00094444 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.44E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.715E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -43.57146222 Ry
     Harris-Foulkes estimate   =     -43.57163990 Ry
     estimated scf accuracy    <       0.00057355 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.74E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.727E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -43.57148848 Ry
     Harris-Foulkes estimate   =     -43.57150874 Ry
     estimated scf accuracy    <       0.00006220 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.22E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.727E-03 0.000E+00

     total cpu time spent up to now is        2.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -28.8250 -13.3841 -11.3944 -11.3944  -8.3802

     highest occupied level (ev):    -8.3802

!    total energy              =     -43.57150190 Ry
     Harris-Foulkes estimate   =     -43.57150220 Ry
     estimated scf accuracy    <       0.00000072 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.74661056 Ry
     hartree contribution      =      34.45247999 Ry
     xc contribution           =      -9.88049032 Ry
     ewald contribution        =      -0.93514672 Ry
     External forces energy    =      -0.46173430 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  2   force =     0.21566227    0.00000000    0.00000000
     atom    2 type  1   force =    -0.21566227    0.00000000    0.00000000

     Total force =     0.304993     Total SCF correction =     0.003089

     BFGS Geometry Optimization

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

     energy   new            =     -43.5715018971 Ry

     new trust radius        =       0.2156622705 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
C        2.355662270   0.000000000   0.000000000
O       -0.215662270   0.000000000   0.000000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003775
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003627

     negative rho (up, down):  4.802E-03 0.000E+00

     total cpu time spent up to now is        2.5 secs

     per-process dynamical memory:    35.4 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     negative rho (up, down):  4.045E-03 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -43.50881382 Ry
     Harris-Foulkes estimate   =     -43.55586574 Ry
     estimated scf accuracy    <       0.06905352 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-04,  avg # of iterations =  4.0

     negative rho (up, down):  5.283E-03 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -43.48519299 Ry
     Harris-Foulkes estimate   =     -43.56386485 Ry
     estimated scf accuracy    <       0.22127223 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-04,  avg # of iterations =  3.0

     negative rho (up, down):  4.484E-03 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -43.52885696 Ry
     Harris-Foulkes estimate   =     -43.53915377 Ry
     estimated scf accuracy    <       0.03701623 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-04,  avg # of iterations =  2.0

     negative rho (up, down):  4.471E-03 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -43.53169725 Ry
     Harris-Foulkes estimate   =     -43.53272217 Ry
     estimated scf accuracy    <       0.00333015 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-05,  avg # of iterations =  4.0

     negative rho (up, down):  4.370E-03 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =     -43.53333712 Ry
     Harris-Foulkes estimate   =     -43.53369315 Ry
     estimated scf accuracy    <       0.00170559 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-05,  avg # of iterations =  1.0

     negative rho (up, down):  4.366E-03 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -43.53333918 Ry
     Harris-Foulkes estimate   =     -43.53341058 Ry
     estimated scf accuracy    <       0.00049749 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.97E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.378E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -43.53340332 Ry
     Harris-Foulkes estimate   =     -43.53341065 Ry
     estimated scf accuracy    <       0.00002594 Ry

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.59E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.378E-03 0.000E+00

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -25.7021 -13.5370  -9.6431  -9.6431  -8.7447

     highest occupied level (ev):    -8.7447

!    total energy              =     -43.53341143 Ry
     Harris-Foulkes estimate   =     -43.53341164 Ry
     estimated scf accuracy    <       0.00000098 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -60.35911848 Ry
     hartree contribution      =      31.47751961 Ry
     xc contribution           =      -9.53143532 Ry
     ewald contribution        =      -4.56557875 Ry
     External forces energy    =      -0.55479847 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  2   force =    -0.25339612    0.00000000    0.00000000
     atom    2 type  1   force =     0.25339612    0.00000000    0.00000000

     Total force =     0.358356     Total SCF correction =     0.001009

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

     energy   old            =     -43.5715018971 Ry
     energy   new            =     -43.5334114269 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.0765039257 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
C        2.216503926   0.000000000   0.000000000
O       -0.076503926   0.000000000   0.000000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003627
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003716

     negative rho (up, down):  4.549E-03 0.000E+00

     total cpu time spent up to now is        3.9 secs

     per-process dynamical memory:    35.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     negative rho (up, down):  4.827E-03 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -43.57492858 Ry
     Harris-Foulkes estimate   =     -43.58977244 Ry
     estimated scf accuracy    <       0.02233837 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-04,  avg # of iterations =  4.0

     negative rho (up, down):  4.997E-03 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -43.57558121 Ry
     Harris-Foulkes estimate   =     -43.58692279 Ry
     estimated scf accuracy    <       0.02321721 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-04,  avg # of iterations =  3.0

     negative rho (up, down):  4.612E-03 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -43.58097034 Ry
     Harris-Foulkes estimate   =     -43.58320019 Ry
     estimated scf accuracy    <       0.00606950 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.07E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.563E-03 0.000E+00

     total cpu time spent up to now is        4.5 secs

     total energy              =     -43.58186390 Ry
     Harris-Foulkes estimate   =     -43.58192073 Ry
     estimated scf accuracy    <       0.00013325 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.571E-03 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -43.58205202 Ry
     Harris-Foulkes estimate   =     -43.58210924 Ry
     estimated scf accuracy    <       0.00023755 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.572E-03 0.000E+00

     total cpu time spent up to now is        4.8 secs

     total energy              =     -43.58204822 Ry
     Harris-Foulkes estimate   =     -43.58206356 Ry
     estimated scf accuracy    <       0.00005059 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.567E-03 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =     -43.58205444 Ry
     Harris-Foulkes estimate   =     -43.58205506 Ry
     estimated scf accuracy    <       0.00000298 Ry

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.98E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.572E-03 0.000E+00

     total cpu time spent up to now is        5.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -27.6110 -13.4095 -10.6920 -10.6920  -8.5379

     highest occupied level (ev):    -8.5379

!    total energy              =     -43.58205445 Ry
     Harris-Foulkes estimate   =     -43.58205505 Ry
     estimated scf accuracy    <       0.00000083 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.24367017 Ry
     hartree contribution      =      33.28239037 Ry
     xc contribution           =      -9.73768671 Ry
     ewald contribution        =      -2.38834010 Ry
     External forces energy    =      -0.49474784 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  2   force =    -0.05164527    0.00000000    0.00000000
     atom    2 type  1   force =     0.05164527    0.00000000    0.00000000

     Total force =     0.073037     Total SCF correction =     0.002486

     number of scf cycles    =   3
     number of bfgs steps    =   1

     energy   old            =     -43.5715018971 Ry
     energy   new            =     -43.5820544495 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0147809747 bohr
     new conv_thr            =       0.0000005165 Ry


ATOMIC_POSITIONS (bohr)
C        2.201722951   0.000000000   0.000000000
O       -0.061722951   0.000000000   0.000000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003716
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003728

     negative rho (up, down):  4.567E-03 0.000E+00

     total cpu time spent up to now is        5.3 secs

     per-process dynamical memory:    35.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.628E-03 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -43.58289316 Ry
     Harris-Foulkes estimate   =     -43.58314031 Ry
     estimated scf accuracy    <       0.00036465 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  4.0

     negative rho (up, down):  4.636E-03 0.000E+00

     total cpu time spent up to now is        5.6 secs

     total energy              =     -43.58291518 Ry
     Harris-Foulkes estimate   =     -43.58306309 Ry
     estimated scf accuracy    <       0.00028462 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.601E-03 0.000E+00

     total cpu time spent up to now is        5.8 secs

     total energy              =     -43.58298412 Ry
     Harris-Foulkes estimate   =     -43.58302465 Ry
     estimated scf accuracy    <       0.00011134 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.600E-03 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =     -43.58299945 Ry
     Harris-Foulkes estimate   =     -43.58300059 Ry
     estimated scf accuracy    <       0.00000261 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-08,  avg # of iterations =  4.0

     negative rho (up, down):  4.601E-03 0.000E+00

     total cpu time spent up to now is        6.1 secs

     total energy              =     -43.58300274 Ry
     Harris-Foulkes estimate   =     -43.58300362 Ry
     estimated scf accuracy    <       0.00000361 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.61E-08,  avg # of iterations =  1.0

     negative rho (up, down):  4.601E-03 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -43.58300244 Ry
     Harris-Foulkes estimate   =     -43.58300287 Ry
     estimated scf accuracy    <       0.00000118 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.600E-03 0.000E+00

     total cpu time spent up to now is        6.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -27.8401 -13.4032 -10.8218 -10.8218  -8.5120

     highest occupied level (ev):    -8.5120

!    total energy              =     -43.58300270 Ry
     Harris-Foulkes estimate   =     -43.58300279 Ry
     estimated scf accuracy    <       0.00000011 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.70394170 Ry
     hartree contribution      =      33.49624210 Ry
     xc contribution           =      -9.76330818 Ry
     ewald contribution        =      -2.12362549 Ry
     External forces energy    =      -0.48836944 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  2   force =    -0.01180087    0.00000000    0.00000000
     atom    2 type  1   force =     0.01180087    0.00000000    0.00000000

     Total force =     0.016689     Total SCF correction =     0.000523

     number of scf cycles    =   4
     number of bfgs steps    =   2

     energy   old            =     -43.5820544495 Ry
     energy   new            =     -43.5830027033 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0043777390 bohr
     new conv_thr            =       0.0000000948 Ry


ATOMIC_POSITIONS (bohr)
C        2.197345212   0.000000000   0.000000000
O       -0.057345212   0.000000000   0.000000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003728
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003731

     negative rho (up, down):  4.599E-03 0.000E+00

     total cpu time spent up to now is        6.6 secs

     per-process dynamical memory:    35.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.622E-03 0.000E+00

     total cpu time spent up to now is        6.7 secs

     total energy              =     -43.58303924 Ry
     Harris-Foulkes estimate   =     -43.58305843 Ry
     estimated scf accuracy    <       0.00002582 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.58E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.613E-03 0.000E+00

     total cpu time spent up to now is        6.9 secs

     total energy              =     -43.58304469 Ry
     Harris-Foulkes estimate   =     -43.58304727 Ry
     estimated scf accuracy    <       0.00000417 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.612E-03 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -43.58304575 Ry
     Harris-Foulkes estimate   =     -43.58304608 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.45E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.610E-03 0.000E+00

     total cpu time spent up to now is        7.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -27.9081 -13.4014 -10.8606 -10.8606  -8.5032

     highest occupied level (ev):    -8.5032

!    total energy              =     -43.58304589 Ry
     Harris-Foulkes estimate   =     -43.58304589 Ry
     estimated scf accuracy    <          9.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.84365395 Ry
     hartree contribution      =      33.56221929 Ry
     xc contribution           =      -9.77130898 Ry
     ewald contribution        =      -2.04382193 Ry
     External forces energy    =      -0.48648033 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  2   force =     0.00114460    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00114460    0.00000000    0.00000000

     Total force =     0.001619     Total SCF correction =     0.000182
     SCF correction compared to forces is large: reduce conv_thr to get better values

     number of scf cycles    =   5
     number of bfgs steps    =   3

     energy   old            =     -43.5830027033 Ry
     energy   new            =     -43.5830458894 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0003870651 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (bohr)
C        2.197732277   0.000000000   0.000000000
O       -0.057732277   0.000000000   0.000000000



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003731
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003731

     negative rho (up, down):  4.610E-03 0.000E+00

     total cpu time spent up to now is        7.4 secs

     per-process dynamical memory:    35.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.68E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.608E-03 0.000E+00

     total cpu time spent up to now is        7.6 secs

     total energy              =     -43.58304744 Ry
     Harris-Foulkes estimate   =     -43.58304754 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.609E-03 0.000E+00

     total cpu time spent up to now is        7.8 secs

     total energy              =     -43.58304747 Ry
     Harris-Foulkes estimate   =     -43.58304749 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.93E-10,  avg # of iterations =  4.0

     negative rho (up, down):  4.609E-03 0.000E+00

     total cpu time spent up to now is        7.9 secs

     total energy              =     -43.58304747 Ry
     Harris-Foulkes estimate   =     -43.58304749 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-10,  avg # of iterations =  2.0

     negative rho (up, down):  4.609E-03 0.000E+00

     total cpu time spent up to now is        8.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1704 PWs)   bands (ev):

   -27.9028 -13.4022 -10.8578 -10.8578  -8.5041

     highest occupied level (ev):    -8.5041

!    total energy              =     -43.58304748 Ry
     Harris-Foulkes estimate   =     -43.58304748 Ry
     estimated scf accuracy    <          9.3E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.83150078 Ry
     hartree contribution      =      33.55666335 Ry
     xc contribution           =      -9.77065856 Ry
     ewald contribution        =      -2.05090413 Ry
     External forces energy    =      -0.48664735 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  2   force =    -0.00002120    0.00000000    0.00000000
     atom    2 type  1   force =     0.00002120    0.00000000    0.00000000

     Total force =     0.000030     Total SCF correction =     0.000061
     SCF correction compared to forces is large: reduce conv_thr to get better values

     bfgs converged in   6 scf cycles and   4 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -43.5830474799 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
C        2.197732277   0.000000000   0.000000000
O       -0.057732277   0.000000000   0.000000000
End final coordinates



     Writing output data file pwscf.save

     init_run     :      1.04s CPU      1.04s WALL (       1 calls)
     electrons    :      5.35s CPU      5.38s WALL (       6 calls)
     update_pot   :      0.47s CPU      0.47s WALL (       5 calls)
     forces       :      0.52s CPU      0.53s WALL (       6 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.07s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.17s CPU      1.18s WALL (      39 calls)
     sum_band     :      1.94s CPU      1.94s WALL (      39 calls)
     v_of_rho     :      0.70s CPU      0.70s WALL (      44 calls)
     newd         :      1.24s CPU      1.25s WALL (      44 calls)
     mix_rho      :      0.29s CPU      0.30s WALL (      39 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.05s WALL (      79 calls)
     regterg      :      1.12s CPU      1.13s WALL (      39 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      39 calls)
     addusdens    :      1.27s CPU      1.25s WALL (      39 calls)

     Called by *egterg:
     h_psi        :      1.00s CPU      0.98s WALL (     157 calls)
     s_psi        :      0.02s CPU      0.03s WALL (     157 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     117 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (     150 calls)

     Called by h_psi:
     h_psi:pot    :      0.99s CPU      0.98s WALL (     157 calls)
     h_psi:calbec :      0.05s CPU      0.05s WALL (     157 calls)
     vloc_psi     :      0.89s CPU      0.90s WALL (     157 calls)
     add_vuspsi   :      0.05s CPU      0.03s WALL (     157 calls)

     General routines
     calbec       :      0.06s CPU      0.07s WALL (     220 calls)
     fft          :      1.12s CPU      1.17s WALL (     393 calls)
     ffts         :      0.17s CPU      0.16s WALL (      83 calls)
     fftw         :      0.95s CPU      0.93s WALL (     875 calls)
     interpolate  :      0.44s CPU      0.47s WALL (      83 calls)


     PWSCF        :     8.15s CPU         8.21s WALL


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

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