
     Program PWSCF v.6.0 (svn rev. 13188) starts on  6Dec2016 at 13:37:16 

     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

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Waiting for input...
     Reading input from standard input

     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

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         411     274     68                12632     6898     848
     Max         414     276     70                12638     6904     854
     Sum        1649    1101    277                50541    27609    3407



     bravais-lattice index     =            0
     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-07
     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/pietro/espresso-svn/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/pietro/espresso-svn/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 >       4.68Mb

     Estimated total allocated dynamical RAM >      18.72Mb

     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        0.7 secs

     per-process dynamical memory:    13.0 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):  5.457E-03 0.000E+00

     total cpu time spent up to now is        0.7 secs

     total energy              =     -43.00569160 Ry
     Harris-Foulkes estimate   =     -43.13933545 Ry
     estimated scf accuracy    <       0.20128604 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):  1.126E-02 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -42.97205789 Ry
     Harris-Foulkes estimate   =     -43.22172221 Ry
     estimated scf accuracy    <       0.69708829 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):  4.948E-03 0.000E+00

     total cpu time spent up to now is        0.9 secs

     total energy              =     -43.09499626 Ry
     Harris-Foulkes estimate   =     -43.09748352 Ry
     estimated scf accuracy    <       0.00766219 Ry

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.66E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.578E-03 0.000E+00

     total cpu time spent up to now is        1.0 secs

     total energy              =     -43.09571145 Ry
     Harris-Foulkes estimate   =     -43.09617646 Ry
     estimated scf accuracy    <       0.00118649 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        1.0 secs

     total energy              =     -43.09622678 Ry
     Harris-Foulkes estimate   =     -43.09637987 Ry
     estimated scf accuracy    <       0.00054793 Ry

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.48E-06,  avg # of iterations =  1.0

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

     total cpu time spent up to now is        1.1 secs

     total energy              =     -43.09619450 Ry
     Harris-Foulkes estimate   =     -43.09625778 Ry
     estimated scf accuracy    <       0.00019545 Ry

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-06,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        1.1 secs

     total energy              =     -43.09625486 Ry
     Harris-Foulkes estimate   =     -43.09625992 Ry
     estimated scf accuracy    <       0.00001725 Ry

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        1.2 secs

     total energy              =     -43.09625734 Ry
     Harris-Foulkes estimate   =     -43.09625774 Ry
     estimated scf accuracy    <       0.00000233 Ry

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-08,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        1.2 secs

     total energy              =     -43.09625759 Ry
     Harris-Foulkes estimate   =     -43.09625769 Ry
     estimated scf accuracy    <       0.00000034 Ry

     iteration # 10     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.41E-09,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        1.3 secs

     total energy              =     -43.09625764 Ry
     Harris-Foulkes estimate   =     -43.09625770 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration # 11     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-09,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

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

   -27.8982 -13.4019 -10.8551 -10.8551  -8.5036

     highest occupied level (ev):    -8.5036

!    total energy              =     -43.09625764 Ry
     Harris-Foulkes estimate   =     -43.09625767 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -64.82286139 Ry
     hartree contribution      =      33.55249734 Ry
     xc contribution           =      -9.77009386 Ry
     ewald contribution        =      -2.05579972 Ry

     convergence has been achieved in  11 iterations

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

     atom    1 type  2   force =    -0.21586909    0.00000000    0.00000000
     atom    2 type  1   force =     0.21586909    0.00000000    0.00000000

     Total force =     0.215869     Total SCF correction =     0.000092

     BFGS Geometry Optimization

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

     energy   new            =     -43.0962576376 Ry

     new trust radius        =       0.2158690910 bohr
     new conv_thr            =       0.0000001000 Ry


ATOMIC_POSITIONS (bohr)
C        2.040130909   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file CO.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):  4.684E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     per-process dynamical memory:    14.8 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):  5.192E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -43.09139545 Ry
     Harris-Foulkes estimate   =     -43.10567908 Ry
     estimated scf accuracy    <       0.02449684 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):  4.955E-03 0.000E+00

     total cpu time spent up to now is        1.6 secs

     total energy              =     -43.09628192 Ry
     Harris-Foulkes estimate   =     -43.09715901 Ry
     estimated scf accuracy    <       0.00175708 Ry

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.888E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -43.09658665 Ry
     Harris-Foulkes estimate   =     -43.09671990 Ry
     estimated scf accuracy    <       0.00023369 Ry

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.34E-06,  avg # of iterations =  3.0

     negative rho (up, down):  4.845E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =     -43.09662054 Ry
     Harris-Foulkes estimate   =     -43.09671785 Ry
     estimated scf accuracy    <       0.00022963 Ry

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.30E-06,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        1.8 secs

     total energy              =     -43.09665960 Ry
     Harris-Foulkes estimate   =     -43.09666006 Ry
     estimated scf accuracy    <       0.00000116 Ry

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  4.0

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

     total cpu time spent up to now is        1.8 secs

     total energy              =     -43.09666294 Ry
     Harris-Foulkes estimate   =     -43.09666483 Ry
     estimated scf accuracy    <       0.00000491 Ry

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.856E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -43.09666358 Ry
     Harris-Foulkes estimate   =     -43.09666359 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  8     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.856E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =     -43.09666356 Ry
     Harris-Foulkes estimate   =     -43.09666359 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration #  9     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-09,  avg # of iterations =  1.0

     negative rho (up, down):  4.856E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

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

   -29.6438 -13.3825 -11.8961 -11.8961  -8.2540

     highest occupied level (ev):    -8.2540

!    total energy              =     -43.09666353 Ry
     Harris-Foulkes estimate   =     -43.09666356 Ry
     estimated scf accuracy    <       0.00000004 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -68.53878253 Ry
     hartree contribution      =      35.29197503 Ry
     xc contribution           =      -9.98620676 Ry
     ewald contribution        =       0.13635074 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  2   force =     0.27832570    0.00000000    0.00000000
     atom    2 type  1   force =    -0.27832570    0.00000000    0.00000000

     Total force =     0.278326     Total SCF correction =     0.000174

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

     energy   old            =     -43.0962576376 Ry
     energy   new            =     -43.0966635313 Ry

     CASE: energy  _new > energy  _old

     new trust radius        =       0.1088829449 bohr
     new conv_thr            =       0.0000001000 Ry


ATOMIC_POSITIONS (bohr)
C        2.147117055   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file CO.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):  4.842E-03 0.000E+00

     total cpu time spent up to now is        2.2 secs

     per-process dynamical memory:    14.8 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):  4.520E-03 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =     -43.10821916 Ry
     Harris-Foulkes estimate   =     -43.11218673 Ry
     estimated scf accuracy    <       0.00676019 Ry

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.76E-05,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        2.3 secs

     total energy              =     -43.10959196 Ry
     Harris-Foulkes estimate   =     -43.10983997 Ry
     estimated scf accuracy    <       0.00050201 Ry

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-06,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        2.3 secs

     total energy              =     -43.10966825 Ry
     Harris-Foulkes estimate   =     -43.10974309 Ry
     estimated scf accuracy    <       0.00013475 Ry

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-06,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        2.4 secs

     total energy              =     -43.10970195 Ry
     Harris-Foulkes estimate   =     -43.10971898 Ry
     estimated scf accuracy    <       0.00004377 Ry

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.38E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        2.4 secs

     total energy              =     -43.10970922 Ry
     Harris-Foulkes estimate   =     -43.10970929 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-09,  avg # of iterations =  4.0

     negative rho (up, down):  4.716E-03 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =     -43.10970984 Ry
     Harris-Foulkes estimate   =     -43.10971032 Ry
     estimated scf accuracy    <       0.00000114 Ry

     iteration #  7     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-09,  avg # of iterations =  3.0

     negative rho (up, down):  4.716E-03 0.000E+00

     total cpu time spent up to now is        2.5 secs

     End of self-consistent calculation

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

   -28.7620 -13.3833 -11.3569 -11.3569  -8.3870

     highest occupied level (ev):    -8.3870

!    total energy              =     -43.10971003 Ry
     Harris-Foulkes estimate   =     -43.10971003 Ry
     estimated scf accuracy    <          5.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.62245119 Ry
     hartree contribution      =      34.39338063 Ry
     xc contribution           =      -9.87308934 Ry
     ewald contribution        =      -1.00755013 Ry

     convergence has been achieved in   7 iterations

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

     atom    1 type  2   force =    -0.01606318    0.00000000    0.00000000
     atom    2 type  1   force =     0.01606318    0.00000000    0.00000000

     Total force =     0.016063     Total SCF correction =     0.000036

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

     energy   old            =     -43.0962576376 Ry
     energy   new            =     -43.1097100303 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0087535272 bohr
     new conv_thr            =       0.0000000161 Ry


ATOMIC_POSITIONS (bohr)
C        2.138363528   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file CO.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):  4.717E-03 0.000E+00

     total cpu time spent up to now is        2.8 secs

     per-process dynamical memory:    14.8 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):  4.739E-03 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -43.10975503 Ry
     Harris-Foulkes estimate   =     -43.10977925 Ry
     estimated scf accuracy    <       0.00004173 Ry

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        2.9 secs

     total energy              =     -43.10976393 Ry
     Harris-Foulkes estimate   =     -43.10976609 Ry
     estimated scf accuracy    <       0.00000413 Ry

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.13E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        3.0 secs

     total energy              =     -43.10976473 Ry
     Harris-Foulkes estimate   =     -43.10976480 Ry
     estimated scf accuracy    <       0.00000018 Ry

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-09,  avg # of iterations =  4.0

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

     total cpu time spent up to now is        3.0 secs

     total energy              =     -43.10976477 Ry
     Harris-Foulkes estimate   =     -43.10976497 Ry
     estimated scf accuracy    <       0.00000075 Ry

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-09,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        3.1 secs

     total energy              =     -43.10976479 Ry
     Harris-Foulkes estimate   =     -43.10976482 Ry
     estimated scf accuracy    <       0.00000007 Ry

     iteration #  6     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-10,  avg # of iterations =  3.0

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

     total cpu time spent up to now is        3.1 secs

     End of self-consistent calculation

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

   -28.8328 -13.3823 -11.3990 -11.3990  -8.3765

     highest occupied level (ev):    -8.3765

!    total energy              =     -43.10976481 Ry
     Harris-Foulkes estimate   =     -43.10976481 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.77348324 Ry
     hartree contribution      =      34.46400565 Ry
     xc contribution           =      -9.88185975 Ry
     ewald contribution        =      -0.91842746 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  2   force =     0.00390083    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00390083    0.00000000    0.00000000

     Total force =     0.003901     Total SCF correction =     0.000041

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

     energy   old            =     -43.1097100303 Ry
     energy   new            =     -43.1097648097 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0017103793 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (bohr)
C        2.140073907   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file CO.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        3.3 secs

     per-process dynamical memory:    14.8 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 =  1.61E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        3.4 secs

     total energy              =     -43.10976763 Ry
     Harris-Foulkes estimate   =     -43.10976855 Ry
     estimated scf accuracy    <       0.00000159 Ry

     iteration #  2     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.722E-03 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -43.10976797 Ry
     Harris-Foulkes estimate   =     -43.10976803 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  2.0

     negative rho (up, down):  4.722E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =     -43.10976799 Ry
     Harris-Foulkes estimate   =     -43.10976800 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  4     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  4.0

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

     total cpu time spent up to now is        3.5 secs

     total energy              =     -43.10976799 Ry
     Harris-Foulkes estimate   =     -43.10976800 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    24.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-10,  avg # of iterations =  2.0

     negative rho (up, down):  4.723E-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):

   -28.8189 -13.3824 -11.3907 -11.3907  -8.3786

     highest occupied level (ev):    -8.3786

!    total energy              =     -43.10976799 Ry
     Harris-Foulkes estimate   =     -43.10976799 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -66.74374710 Ry
     hartree contribution      =      34.44998693 Ry
     xc contribution           =      -9.88010666 Ry
     ewald contribution        =      -0.93590117 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =    -0.00006320    0.00000000    0.00000000
     atom    2 type  1   force =     0.00006320    0.00000000    0.00000000

     Total force =     0.000063     Total SCF correction =     0.000008
     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, force <  1.0E-03)

     End of BFGS Geometry Optimization

     Final energy   =     -43.1097679946 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
C        2.140073907   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0
End final coordinates



     Writing output data file CO.save

     init_run     :      0.36s CPU      0.49s WALL (       1 calls)
     electrons    :      1.72s CPU      2.00s WALL (       5 calls)
     update_pot   :      0.30s CPU      0.35s WALL (       4 calls)
     forces       :      0.24s CPU      0.25s WALL (       5 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.01s WALL (       1 calls)
     potinit      :      0.06s CPU      0.07s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.40s CPU      0.47s WALL (      39 calls)
     sum_band     :      0.63s CPU      0.70s WALL (      39 calls)
     v_of_rho     :      0.18s CPU      0.22s WALL (      43 calls)
     newd         :      0.36s CPU      0.43s WALL (      43 calls)
     mix_rho      :      0.09s CPU      0.09s WALL (      39 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.01s WALL (      79 calls)
     regterg      :      0.38s CPU      0.45s WALL (      39 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      39 calls)
     addusdens    :      0.45s CPU      0.47s WALL (      39 calls)

     Called by *egterg:
     h_psi        :      0.35s CPU      0.40s WALL (     145 calls)
     s_psi        :      0.00s CPU      0.01s WALL (     145 calls)
     g_psi        :      0.00s CPU      0.00s WALL (     105 calls)
     rdiaghg      :      0.01s CPU      0.01s WALL (     139 calls)

     Called by h_psi:
     h_psi:pot    :      0.34s CPU      0.40s WALL (     145 calls)
     h_psi:calbec :      0.01s CPU      0.02s WALL (     145 calls)
     vloc_psi     :      0.32s CPU      0.37s WALL (     145 calls)
     add_vuspsi   :      0.02s CPU      0.01s WALL (     145 calls)

     General routines
     calbec       :      0.02s CPU      0.02s WALL (     204 calls)
     fft          :      0.41s CPU      0.53s WALL (     385 calls)
     ffts         :      0.06s CPU      0.06s WALL (      82 calls)
     fftw         :      0.33s CPU      0.42s WALL (     851 calls)
     interpolate  :      0.16s CPU      0.16s WALL (      82 calls)
     davcio       :      0.00s CPU      0.00s WALL (       5 calls)

     Parallel routines
     fft_scatter  :      0.27s CPU      0.43s WALL (    1318 calls)

     PWSCF        :     3.17s CPU         3.74s WALL


   This run was terminated on:  13:37:19   6Dec2016            

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