
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:40 

     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-el.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
     Presently no symmetry can be used with electric field

               file O.pz-rrkjus.UPF: wavefunction(s)  2S renormalized
               file C.pz-rrkjus.UPF: wavefunction(s)  2S renormalized

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        2385     793    193                87655    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      =            2
     number of atomic types    =            2
     number of electrons       =        10.00
     number of Kohn-Sham states=            5
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.5000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1  1  0  0 0 0)
     nstep                     =           50


     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.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    15.99940     O ( 1.00)
        C              4.00    12.01070     C ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0000000   0.0000000  -0.1100000  )
         2           C   tau(   2) = (   0.0000000   0.0000000   0.1100000  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    87655 G-vectors     FFT dimensions: (  60,  60,  60)

     Smooth grid:    16879 G-vectors     FFT dimensions: (  32,  32,  32)

     Estimated max dynamical RAM per process >     118.89 MB

     Adding external electric field
        E field amplitude [Ha a.u.]:  1.0000E-03
        Potential amp.        0.0180 Ry
        Total length          9.0000 bohr


     Initial potential from superposition of free atoms

     starting charge    9.99996, renormalised to   10.00000
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:    35.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.0 secs

     total energy              =     -43.05880401 Ry
     Harris-Foulkes estimate   =     -43.17209775 Ry
     estimated scf accuracy    <       0.20682944 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.07E-03,  avg # of iterations =  4.0

     negative rho (up, down):  2.589E-04 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =     -43.08760496 Ry
     Harris-Foulkes estimate   =     -43.16506846 Ry
     estimated scf accuracy    <       0.20572372 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.06E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.063E-05 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -43.11976114 Ry
     Harris-Foulkes estimate   =     -43.12236322 Ry
     estimated scf accuracy    <       0.00594316 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.94E-05,  avg # of iterations =  3.0

     negative rho (up, down):  4.558E-06 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -43.12352614 Ry
     Harris-Foulkes estimate   =     -43.12406769 Ry
     estimated scf accuracy    <       0.00308951 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.09E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.8 secs

     total energy              =     -43.12242224 Ry
     Harris-Foulkes estimate   =     -43.12359281 Ry
     estimated scf accuracy    <       0.00209224 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.09E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.2 secs

     total energy              =     -43.12296464 Ry
     Harris-Foulkes estimate   =     -43.12317487 Ry
     estimated scf accuracy    <       0.00070633 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.06E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.085E-08 0.000E+00

     total cpu time spent up to now is        4.7 secs

     total energy              =     -43.12297547 Ry
     Harris-Foulkes estimate   =     -43.12302115 Ry
     estimated scf accuracy    <       0.00016452 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.65E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.1 secs

     total energy              =     -43.12301712 Ry
     Harris-Foulkes estimate   =     -43.12301807 Ry
     estimated scf accuracy    <       0.00000300 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.00E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.6 secs

     total energy              =     -43.12301761 Ry
     Harris-Foulkes estimate   =     -43.12301786 Ry
     estimated scf accuracy    <       0.00000091 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  9.15E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        6.0 secs

     total energy              =     -43.12301773 Ry
     Harris-Foulkes estimate   =     -43.12301775 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 11     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.08E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        6.5 secs

     total energy              =     -43.12301774 Ry
     Harris-Foulkes estimate   =     -43.12301780 Ry
     estimated scf accuracy    <       0.00000043 Ry

     iteration # 12     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.08E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        6.9 secs

     total energy              =     -43.12301773 Ry
     Harris-Foulkes estimate   =     -43.12301775 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration # 13     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.08E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.4 secs

     total energy              =     -43.12301771 Ry
     Harris-Foulkes estimate   =     -43.12301773 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration # 14     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.08E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        7.8 secs

     total energy              =     -43.12301768 Ry
     Harris-Foulkes estimate   =     -43.12301772 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 15     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.07E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        8.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2103 PWs)   bands (ev):

   -27.8000 -12.8530 -10.5718 -10.5718  -8.0073

     highest occupied level (ev):    -8.0073

!    total energy              =     -43.12301771 Ry
     Harris-Foulkes estimate   =     -43.12301772 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -57.17358204 Ry
     hartree contribution      =      29.88182871 Ry
     xc contribution           =      -9.81279041 Ry
     ewald contribution        =      -6.03287397 Ry
     electric field correction =       0.01440000 Ry

     convergence has been achieved in  15 iterations

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

     atom    1 type  1   force =     0.00000006   -0.00000007    0.11753844
     atom    2 type  2   force =    -0.00000006    0.00000007   -0.11753844

     Total force =     0.166224     Total SCF correction =     0.000195

     BFGS Geometry Optimization

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

     energy   new            =     -43.1230177103 Ry

     new trust radius        =       0.1175384425 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000063  -0.000000070  -0.982461558
C       -0.000000063   0.000000070   0.982461558



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     Adding external electric field
        E field amplitude [Ha a.u.]:  1.0000E-03
        Potential amp.        0.0180 Ry
        Total length          9.0000 bohr


     total cpu time spent up to now is        8.9 secs

     per-process dynamical memory:    51.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  7.0

     total cpu time spent up to now is        9.4 secs

     total energy              =     -43.07677514 Ry
     Harris-Foulkes estimate   =     -43.09327416 Ry
     estimated scf accuracy    <       0.02933153 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.93E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.9 secs

     total energy              =     -43.08043707 Ry
     Harris-Foulkes estimate   =     -43.08087293 Ry
     estimated scf accuracy    <       0.00117402 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.17E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       10.4 secs

     total energy              =     -43.08060035 Ry
     Harris-Foulkes estimate   =     -43.08081405 Ry
     estimated scf accuracy    <       0.00060094 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.01E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.8 secs

     total energy              =     -43.08066536 Ry
     Harris-Foulkes estimate   =     -43.08067685 Ry
     estimated scf accuracy    <       0.00005978 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.98E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.3 secs

     total energy              =     -43.08065886 Ry
     Harris-Foulkes estimate   =     -43.08069780 Ry
     estimated scf accuracy    <       0.00008943 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.98E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.8 secs

     total energy              =     -43.08067565 Ry
     Harris-Foulkes estimate   =     -43.08067568 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.2 secs

     total energy              =     -43.08067584 Ry
     Harris-Foulkes estimate   =     -43.08067585 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  9.78E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.7 secs

     total energy              =     -43.08067584 Ry
     Harris-Foulkes estimate   =     -43.08067584 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.72E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2103 PWs)   bands (ev):

   -29.7633 -12.8684 -11.7911 -11.7911  -7.7260

     highest occupied level (ev):    -7.7260

!    total energy              =     -43.08067584 Ry
     Harris-Foulkes estimate   =     -43.08067584 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -61.30746481 Ry
     hartree contribution      =      31.81086010 Ry
     xc contribution           =     -10.06403890 Ry
     ewald contribution        =      -3.53396208 Ry
     electric field correction =       0.01392985 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =     0.00000004   -0.00000004   -0.57554674
     atom    2 type  2   force =    -0.00000004    0.00000004    0.57554674

     Total force =     0.813946     Total SCF correction =     0.000123

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

     energy   old            =     -43.1230177103 Ry
     energy   new            =     -43.0806758410 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.0232066672 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000012  -0.000000014  -1.076793333
C       -0.000000012   0.000000014   1.076793333



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     Adding external electric field
        E field amplitude [Ha a.u.]:  1.0000E-03
        Potential amp.        0.0180 Ry
        Total length          9.0000 bohr


     total cpu time spent up to now is       13.8 secs

     per-process dynamical memory:    51.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  8.0

     total cpu time spent up to now is       14.3 secs

     total energy              =     -43.12350353 Ry
     Harris-Foulkes estimate   =     -43.13471658 Ry
     estimated scf accuracy    <       0.01996795 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  2.00E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.7 secs

     total energy              =     -43.12620086 Ry
     Harris-Foulkes estimate   =     -43.12646599 Ry
     estimated scf accuracy    <       0.00083041 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  8.30E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       15.2 secs

     total energy              =     -43.12627892 Ry
     Harris-Foulkes estimate   =     -43.12648916 Ry
     estimated scf accuracy    <       0.00069209 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.92E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.6 secs

     total energy              =     -43.12631976 Ry
     Harris-Foulkes estimate   =     -43.12634949 Ry
     estimated scf accuracy    <       0.00007920 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.92E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.0 secs

     total energy              =     -43.12634298 Ry
     Harris-Foulkes estimate   =     -43.12639473 Ry
     estimated scf accuracy    <       0.00020473 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  7.92E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.5 secs

     total energy              =     -43.12634159 Ry
     Harris-Foulkes estimate   =     -43.12635549 Ry
     estimated scf accuracy    <       0.00003311 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.31E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       16.9 secs

     total energy              =     -43.12635022 Ry
     Harris-Foulkes estimate   =     -43.12635064 Ry
     estimated scf accuracy    <       0.00000180 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       17.4 secs

     total energy              =     -43.12635015 Ry
     Harris-Foulkes estimate   =     -43.12635032 Ry
     estimated scf accuracy    <       0.00000062 Ry

     iteration #  9     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.22E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       17.8 secs

     total energy              =     -43.12635025 Ry
     Harris-Foulkes estimate   =     -43.12635026 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 10     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.87E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       18.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2103 PWs)   bands (ev):

   -28.1761 -12.8496 -10.7935 -10.7935  -7.9565

     highest occupied level (ev):    -7.9565

!    total energy              =     -43.12635026 Ry
     Harris-Foulkes estimate   =     -43.12635026 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -57.93151161 Ry
     hartree contribution      =      30.23439301 Ry
     xc contribution           =      -9.85766028 Ry
     ewald contribution        =      -5.58587854 Ry
     electric field correction =       0.01430717 Ry

     convergence has been achieved in  10 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000    0.02344701
     atom    2 type  2   force =     0.00000000   -0.00000000   -0.02344701

     Total force =     0.033159     Total SCF correction =     0.000068

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

     energy   old            =     -43.1230177103 Ry
     energy   new            =     -43.1263502600 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0057829600 bohr
     new conv_thr            =       0.0000000023 Ry


ATOMIC_POSITIONS (bohr)
O       -0.000000001   0.000000001  -1.071010373
C        0.000000001  -0.000000001   1.071010373



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     Adding external electric field
        E field amplitude [Ha a.u.]:  1.0000E-03
        Potential amp.        0.0180 Ry
        Total length          9.0000 bohr


     total cpu time spent up to now is       18.9 secs

     per-process dynamical memory:    51.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.4 secs

     total energy              =     -43.12646412 Ry
     Harris-Foulkes estimate   =     -43.12649566 Ry
     estimated scf accuracy    <       0.00005710 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  5.71E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.8 secs

     total energy              =     -43.12647078 Ry
     Harris-Foulkes estimate   =     -43.12647336 Ry
     estimated scf accuracy    <       0.00000423 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  4.23E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.3 secs

     total energy              =     -43.12647134 Ry
     Harris-Foulkes estimate   =     -43.12647163 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  8.12E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.8 secs

     total energy              =     -43.12647144 Ry
     Harris-Foulkes estimate   =     -43.12647147 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       21.3 secs

     total energy              =     -43.12647144 Ry
     Harris-Foulkes estimate   =     -43.12647149 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.03E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       21.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2103 PWs)   bands (ev):

   -28.2708 -12.8491 -10.8500 -10.8500  -7.9437

     highest occupied level (ev):    -7.9437

!    total energy              =     -43.12647146 Ry
     Harris-Foulkes estimate   =     -43.12647146 Ry
     estimated scf accuracy    <          8.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -58.12453872 Ry
     hartree contribution      =      30.32417392 Ry
     xc contribution           =      -9.86916882 Ry
     ewald contribution        =      -5.47122188 Ry
     electric field correction =       0.01428404 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000000    0.00000000   -0.00265915
     atom    2 type  2   force =     0.00000000   -0.00000000    0.00265915

     Total force =     0.003761     Total SCF correction =     0.000032

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

     energy   old            =     -43.1263502600 Ry
     energy   new            =     -43.1264714603 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0005890469 bohr
     new conv_thr            =       0.0000000001 Ry


ATOMIC_POSITIONS (bohr)
O        0.000000001  -0.000000001  -1.071599420
C       -0.000000001   0.000000001   1.071599420



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     Adding external electric field
        E field amplitude [Ha a.u.]:  1.0000E-03
        Potential amp.        0.0180 Ry
        Total length          9.0000 bohr


     total cpu time spent up to now is       22.4 secs

     per-process dynamical memory:    54.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta= 0.50
     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 =  6.09E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       23.1 secs

     total energy              =     -43.12647347 Ry
     Harris-Foulkes estimate   =     -43.12647383 Ry
     estimated scf accuracy    <       0.00000065 Ry

     iteration #  2     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  6.49E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       23.5 secs

     total energy              =     -43.12647355 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  3     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.0 secs

     total energy              =     -43.12647355 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.69E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       24.4 secs

     total energy              =     -43.12647356 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  5     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.45E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is       24.9 secs

     total energy              =     -43.12647356 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     iteration #  6     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.23E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       25.3 secs

     total energy              =     -43.12647356 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <          3.4E-10 Ry

     iteration #  7     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  3.44E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is       25.8 secs

     total energy              =     -43.12647356 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration #  8     ecut=    25.00 Ry     beta= 0.50
     Davidson diagonalization with overlap
     ethr =  1.96E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is       26.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2103 PWs)   bands (ev):

   -28.2611 -12.8491 -10.8442 -10.8442  -7.9450

     highest occupied level (ev):    -7.9450

!    total energy              =     -43.12647356 Ry
     Harris-Foulkes estimate   =     -43.12647356 Ry
     estimated scf accuracy    <          7.0E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -58.10474695 Ry
     hartree contribution      =      30.31492284 Ry
     xc contribution           =      -9.86797398 Ry
     ewald contribution        =      -5.48296186 Ry
     electric field correction =       0.01428640 Ry

     convergence has been achieved in   8 iterations

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

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00005899
     atom    2 type  2   force =    -0.00000000    0.00000000   -0.00005899

     Total force =     0.000083     Total SCF correction =     0.000019
     SCF correction compared to forces is large: reduce conv_thr to get better values

     bfgs converged in   5 scf cycles and   3 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -43.1264735566 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
O        0.000000001  -0.000000001  -1.071599420
C       -0.000000001   0.000000001   1.071599420
End final coordinates



     Writing output data file pwscf.save

     init_run     :      1.36s CPU      1.41s WALL (       1 calls)
     electrons    :     18.38s CPU     22.01s WALL (       5 calls)
     update_pot   :      0.72s CPU      0.73s WALL (       4 calls)
     forces       :      1.28s CPU      1.48s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.12s CPU      0.12s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.21s CPU      1.22s WALL (      49 calls)
     sum_band     :      8.80s CPU     10.80s WALL (      49 calls)
     v_of_rho     :      2.05s CPU      2.08s WALL (      53 calls)
     newd         :      5.38s CPU      7.10s WALL (      53 calls)
     mix_rho      :      0.94s CPU      0.96s WALL (      49 calls)

     Called by c_bands:
     init_us_2    :      0.10s CPU      0.09s WALL (      99 calls)
     cegterg      :      1.11s CPU      1.13s WALL (      49 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      49 calls)
     addusdens    :      7.28s CPU      9.24s WALL (      49 calls)

     Called by *egterg:
     h_psi        :      0.92s CPU      0.93s WALL (     173 calls)
     s_psi        :      0.03s CPU      0.05s WALL (     173 calls)
     g_psi        :      0.02s CPU      0.01s WALL (     123 calls)
     cdiaghg      :      0.00s CPU      0.01s WALL (     167 calls)

     Called by h_psi:
     h_psi:pot    :      0.92s CPU      0.92s WALL (     173 calls)
     h_psi:calbec :      0.05s CPU      0.06s WALL (     173 calls)
     vloc_psi     :      0.80s CPU      0.81s WALL (     173 calls)
     add_vuspsi   :      0.07s CPU      0.05s WALL (     173 calls)

     General routines
     calbec       :      0.08s CPU      0.09s WALL (     242 calls)
     fft          :      3.34s CPU      3.42s WALL (     475 calls)
     ffts         :      0.09s CPU      0.07s WALL (     102 calls)
     fftw         :      0.67s CPU      0.65s WALL (    1693 calls)
     interpolate  :      0.95s CPU      0.95s WALL (     102 calls)


     PWSCF        :    22.53s CPU        26.60s WALL


   This run was terminated on:  10:15: 6  12Jul2017            

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