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

     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.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) = (   0.1880000   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=   -0.003742

     starting charge    9.99996, renormalised to   10.00000

     negative rho (up, down):  3.742E-03 0.000E+00
     Starting wfc are    8 randomized atomic wfcs

     total cpu time spent up to now is        1.1 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 =  2.0

     negative rho (up, down):  5.477E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =     -43.00560028 Ry
     Harris-Foulkes estimate   =     -43.13946473 Ry
     estimated scf accuracy    <       0.20142084 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-03,  avg # of iterations =  4.0

     negative rho (up, down):  1.128E-02 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =     -42.97192905 Ry
     Harris-Foulkes estimate   =     -43.22189611 Ry
     estimated scf accuracy    <       0.69794621 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-03,  avg # of iterations =  3.0

     negative rho (up, down):  4.952E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -43.09499395 Ry
     Harris-Foulkes estimate   =     -43.09749186 Ry
     estimated scf accuracy    <       0.00768862 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.69E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.579E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -43.09571104 Ry
     Harris-Foulkes estimate   =     -43.09617585 Ry
     estimated scf accuracy    <       0.00118904 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-05,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        1.8 secs

     total energy              =     -43.09622618 Ry
     Harris-Foulkes estimate   =     -43.09637952 Ry
     estimated scf accuracy    <       0.00054718 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-06,  avg # of iterations =  1.0

     negative rho (up, down):  4.621E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -43.09619459 Ry
     Harris-Foulkes estimate   =     -43.09625737 Ry
     estimated scf accuracy    <       0.00019300 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.627E-03 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =     -43.09625490 Ry
     Harris-Foulkes estimate   =     -43.09626006 Ry
     estimated scf accuracy    <       0.00001788 Ry

     iteration #  8     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        2.2 secs

     total energy              =     -43.09625733 Ry
     Harris-Foulkes estimate   =     -43.09625777 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  9     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-08,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

   -27.8990 -13.4027 -10.8557 -10.8557  -8.5036

     highest occupied level (ev):    -8.5036

!    total energy              =     -43.09625738 Ry
     Harris-Foulkes estimate   =     -43.09625770 Ry
     estimated scf accuracy    <       0.00000039 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.82452638 Ry
     hartree contribution      =      33.55448961 Ry
     xc contribution           =      -9.77042089 Ry
     ewald contribution        =      -2.05579972 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  2   force =    -0.21576369    0.00000000    0.00000000
     atom    2 type  1   force =     0.21576369    0.00000000    0.00000000

     Total force =     0.215764     Total SCF correction =     0.000570

     BFGS Geometry Optimization

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

     energy   new            =     -43.0962573845 Ry

     new trust radius        =       0.2157636867 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
C        2.040236313   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003742
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003805

     negative rho (up, down):  4.685E-03 0.000E+00

     total cpu time spent up to now is        2.7 secs

     per-process dynamical memory:    36.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     negative rho (up, down):  5.190E-03 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =     -43.09141135 Ry
     Harris-Foulkes estimate   =     -43.10570457 Ry
     estimated scf accuracy    <       0.02450099 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-04,  avg # of iterations =  2.0

     negative rho (up, down):  4.954E-03 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -43.09630706 Ry
     Harris-Foulkes estimate   =     -43.09720161 Ry
     estimated scf accuracy    <       0.00178486 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.78E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.884E-03 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -43.09661885 Ry
     Harris-Foulkes estimate   =     -43.09674573 Ry
     estimated scf accuracy    <       0.00022392 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.844E-03 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -43.09664778 Ry
     Harris-Foulkes estimate   =     -43.09675067 Ry
     estimated scf accuracy    <       0.00024403 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.24E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.859E-03 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -43.09668898 Ry
     Harris-Foulkes estimate   =     -43.09668949 Ry
     estimated scf accuracy    <       0.00000124 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-08,  avg # of iterations =  4.0

     negative rho (up, down):  4.857E-03 0.000E+00

     total cpu time spent up to now is        3.6 secs

     total energy              =     -43.09669227 Ry
     Harris-Foulkes estimate   =     -43.09669412 Ry
     estimated scf accuracy    <       0.00000476 Ry

     iteration #  7     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.854E-03 0.000E+00

     total cpu time spent up to now is        3.7 secs

     End of self-consistent calculation

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

   -29.6418 -13.3815 -11.8945 -11.8945  -8.2531

     highest occupied level (ev):    -8.2531

!    total energy              =     -43.09669286 Ry
     Harris-Foulkes estimate   =     -43.09669292 Ry
     estimated scf accuracy    <       0.00000009 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -68.53625446 Ry
     hartree contribution      =      35.29035116 Ry
     xc contribution           =      -9.98595197 Ry
     ewald contribution        =       0.13516241 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  2   force =     0.27789836    0.00000000    0.00000000
     atom    2 type  1   force =    -0.27789836    0.00000000    0.00000000

     Total force =     0.277898     Total SCF correction =     0.000159

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

     energy   old            =     -43.0962573845 Ry
     energy   new            =     -43.0966928607 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.1089005231 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
C        2.147099477   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003805
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003773

     negative rho (up, down):  4.841E-03 0.000E+00

     total cpu time spent up to now is        4.0 secs

     per-process dynamical memory:    36.3 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     negative rho (up, down):  4.521E-03 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -43.10822701 Ry
     Harris-Foulkes estimate   =     -43.11217514 Ry
     estimated scf accuracy    <       0.00673031 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.73E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.658E-03 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =     -43.10959314 Ry
     Harris-Foulkes estimate   =     -43.10983938 Ry
     estimated scf accuracy    <       0.00049914 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.99E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.677E-03 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -43.10966909 Ry
     Harris-Foulkes estimate   =     -43.10974284 Ry
     estimated scf accuracy    <       0.00013250 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.718E-03 0.000E+00

     total cpu time spent up to now is        4.6 secs

     total energy              =     -43.10970218 Ry
     Harris-Foulkes estimate   =     -43.10971933 Ry
     estimated scf accuracy    <       0.00004392 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.714E-03 0.000E+00

     total cpu time spent up to now is        4.7 secs

     End of self-consistent calculation

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

   -28.7622 -13.3827 -11.3565 -11.3565  -8.3885

     highest occupied level (ev):    -8.3885

!    total energy              =     -43.10970947 Ry
     Harris-Foulkes estimate   =     -43.10970957 Ry
     estimated scf accuracy    <       0.00000025 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.62199211 Ry
     hartree contribution      =      34.39252108 Ry
     xc contribution           =      -9.87286653 Ry
     ewald contribution        =      -1.00737192 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =    -0.01574650    0.00000000    0.00000000
     atom    2 type  1   force =     0.01574650    0.00000000    0.00000000

     Total force =     0.015747     Total SCF correction =     0.000229

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

     energy   old            =     -43.0962573845 Ry
     energy   new            =     -43.1097094714 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0085732739 bohr
     new conv_thr            =       0.0000001575 Ry


ATOMIC_POSITIONS (bohr)
C        2.138526203   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003773
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003775

     negative rho (up, down):  4.714E-03 0.000E+00

     total cpu time spent up to now is        5.0 secs

     per-process dynamical memory:    36.3 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):  4.738E-03 0.000E+00

     total cpu time spent up to now is        5.1 secs

     total energy              =     -43.10975406 Ry
     Harris-Foulkes estimate   =     -43.10978279 Ry
     estimated scf accuracy    <       0.00004742 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.74E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.729E-03 0.000E+00

     total cpu time spent up to now is        5.3 secs

     total energy              =     -43.10976422 Ry
     Harris-Foulkes estimate   =     -43.10976717 Ry
     estimated scf accuracy    <       0.00000538 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.38E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.724E-03 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =     -43.10976529 Ry
     Harris-Foulkes estimate   =     -43.10976538 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-09,  avg # of iterations =  3.0

     negative rho (up, down):  4.723E-03 0.000E+00

     total cpu time spent up to now is        5.5 secs

     total energy              =     -43.10976536 Ry
     Harris-Foulkes estimate   =     -43.10976565 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-09,  avg # of iterations =  3.0

     negative rho (up, down):  4.724E-03 0.000E+00

     total cpu time spent up to now is        5.7 secs

     End of self-consistent calculation

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

   -28.8307 -13.3815 -11.3975 -11.3975  -8.3772

     highest occupied level (ev):    -8.3772

!    total energy              =     -43.10976531 Ry
     Harris-Foulkes estimate   =     -43.10976544 Ry
     estimated scf accuracy    <       0.00000014 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.76958990 Ry
     hartree contribution      =      34.46140802 Ry
     xc contribution           =      -9.88149278 Ry
     ewald contribution        =      -0.92009065 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =     0.00338484    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00338484    0.00000000    0.00000000

     Total force =     0.003385     Total SCF correction =     0.000432
     SCF correction compared to forces is large: reduce conv_thr to get better values

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

     energy   old            =     -43.1097094714 Ry
     energy   new            =     -43.1097653111 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0015168383 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (bohr)
C        2.140043041   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     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=   -0.003775

     negative rho (up, down):  4.724E-03 0.000E+00

     total cpu time spent up to now is        6.0 secs

     per-process dynamical memory:    36.3 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 =  1.96E-08,  avg # of iterations =  1.0

     negative rho (up, down):  4.721E-03 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -43.10976725 Ry
     Harris-Foulkes estimate   =     -43.10976877 Ry
     estimated scf accuracy    <       0.00000225 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.720E-03 0.000E+00

     total cpu time spent up to now is        6.3 secs

     total energy              =     -43.10976734 Ry
     Harris-Foulkes estimate   =     -43.10976856 Ry
     estimated scf accuracy    <       0.00000256 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.25E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.723E-03 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -43.10976795 Ry
     Harris-Foulkes estimate   =     -43.10976806 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.723E-03 0.000E+00

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

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

   -28.8190 -13.3823 -11.3907 -11.3907  -8.3784

     highest occupied level (ev):    -8.3784

!    total energy              =     -43.10976799 Ry
     Harris-Foulkes estimate   =     -43.10976799 Ry
     estimated scf accuracy    <          8.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.74427692 Ry
     hartree contribution      =      34.45022354 Ry
     xc contribution           =      -9.88012852 Ry
     ewald contribution        =      -0.93558609 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  2   force =     0.00002275    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00002275    0.00000000    0.00000000

     Total force =     0.000023     Total SCF correction =     0.000054
     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   =     -43.1097679883 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
C        2.140043041   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0
End final coordinates



     Writing output data file pwscf.save

     init_run     :      1.02s CPU      1.03s WALL (       1 calls)
     electrons    :      4.23s CPU      4.26s WALL (       5 calls)
     update_pot   :      0.37s CPU      0.38s WALL (       4 calls)
     forces       :      0.44s CPU      0.44s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.06s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.90s CPU      0.90s WALL (      31 calls)
     sum_band     :      1.51s CPU      1.53s WALL (      31 calls)
     v_of_rho     :      0.57s CPU      0.57s WALL (      35 calls)
     newd         :      1.01s CPU      1.02s WALL (      35 calls)
     mix_rho      :      0.24s CPU      0.24s WALL (      31 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.04s WALL (      63 calls)
     regterg      :      0.86s CPU      0.86s WALL (      31 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      31 calls)
     addusdens    :      1.00s CPU      1.00s WALL (      31 calls)

     Called by *egterg:
     h_psi        :      0.74s CPU      0.75s WALL (     116 calls)
     s_psi        :      0.04s CPU      0.02s WALL (     116 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      84 calls)
     rdiaghg      :      0.00s CPU      0.01s WALL (     110 calls)

     Called by h_psi:
     h_psi:pot    :      0.74s CPU      0.75s WALL (     116 calls)
     h_psi:calbec :      0.02s CPU      0.04s WALL (     116 calls)
     vloc_psi     :      0.71s CPU      0.69s WALL (     116 calls)
     add_vuspsi   :      0.00s CPU      0.02s WALL (     116 calls)

     General routines
     calbec       :      0.04s CPU      0.06s WALL (     167 calls)
     fft          :      0.92s CPU      0.95s WALL (     313 calls)
     ffts         :      0.13s CPU      0.13s WALL (      66 calls)
     fftw         :      0.73s CPU      0.71s WALL (     679 calls)
     interpolate  :      0.39s CPU      0.38s WALL (      66 calls)


     PWSCF        :     6.69s CPU         6.73s WALL


   This run was terminated on:  10:15:21  12Jul2017            

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