
     Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:27 

     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-damped.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
     Message from routine setup:
     Dynamics, you should have no symmetries

     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        1.9 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        2.3 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

     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

     Damped Dynamics Calculation

     Entering Dynamics:    iteration =     1

ATOMIC_POSITIONS (bohr)
C        2.161309101   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=   -0.003769

     negative rho (up, down):  4.642E-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 =  5.0

     negative rho (up, down):  4.835E-03 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -43.10825672 Ry
     Harris-Foulkes estimate   =     -43.11074971 Ry
     estimated scf accuracy    <       0.00435174 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.35E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.752E-03 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =     -43.10912901 Ry
     Harris-Foulkes estimate   =     -43.10942463 Ry
     estimated scf accuracy    <       0.00053892 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.39E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.705E-03 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -43.10924328 Ry
     Harris-Foulkes estimate   =     -43.10925158 Ry
     estimated scf accuracy    <       0.00002323 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  4.0

     negative rho (up, down):  4.697E-03 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =     -43.10925024 Ry
     Harris-Foulkes estimate   =     -43.10928148 Ry
     estimated scf accuracy    <       0.00012258 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.701E-03 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -43.10925169 Ry
     Harris-Foulkes estimate   =     -43.10925836 Ry
     estimated scf accuracy    <       0.00001614 Ry

     iteration #  6     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.704E-03 0.000E+00

     total cpu time spent up to now is        3.5 secs

     End of self-consistent calculation

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

   -28.6470 -13.3852 -11.2890 -11.2890  -8.4016

     highest occupied level (ev):    -8.4016

!    total energy              =     -43.10925498 Ry
     Harris-Foulkes estimate   =     -43.10925531 Ry
     estimated scf accuracy    <       0.00000042 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  2   force =    -0.04702064    0.00000000    0.00000000
     atom    2 type  1   force =     0.04702064    0.00000000    0.00000000

     Total force =     0.047021     Total SCF correction =     0.000602

     Entering Dynamics:    iteration =     2

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.055038410   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003769
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003800

     negative rho (up, down):  4.719E-03 0.000E+00

     total cpu time spent up to now is        3.8 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 =  5.0

     negative rho (up, down):  5.003E-03 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =     -43.09901792 Ry
     Harris-Foulkes estimate   =     -43.10284311 Ry
     estimated scf accuracy    <       0.00652404 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.52E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.883E-03 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =     -43.10034879 Ry
     Harris-Foulkes estimate   =     -43.10058877 Ry
     estimated scf accuracy    <       0.00048248 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.82E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.848E-03 0.000E+00

     total cpu time spent up to now is        4.2 secs

     total energy              =     -43.10043294 Ry
     Harris-Foulkes estimate   =     -43.10046987 Ry
     estimated scf accuracy    <       0.00006432 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.43E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.825E-03 0.000E+00

     total cpu time spent up to now is        4.4 secs

     total energy              =     -43.10044299 Ry
     Harris-Foulkes estimate   =     -43.10046877 Ry
     estimated scf accuracy    <       0.00006082 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.08E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.834E-03 0.000E+00

     total cpu time spent up to now is        4.5 secs

     End of self-consistent calculation

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

   -29.5199 -13.3829 -11.8190 -11.8190  -8.2731

     highest occupied level (ev):    -8.2731

!    total energy              =     -43.10045352 Ry
     Harris-Foulkes estimate   =     -43.10045363 Ry
     estimated scf accuracy    <       0.00000029 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =     0.22972886    0.00000000    0.00000000
     atom    2 type  1   force =    -0.22972886    0.00000000    0.00000000

     Total force =     0.229729     Total SCF correction =     0.000224

     Entering Dynamics:    iteration =     3

     <vel(dt)|acc(dt)> =  -1.00000000

ATOMIC_POSITIONS (bohr)
C        2.111613831   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003800
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003782

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

     total cpu time spent up to now is        4.8 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 =  5.0

     negative rho (up, down):  4.653E-03 0.000E+00

     total cpu time spent up to now is        5.0 secs

     total energy              =     -43.10834553 Ry
     Harris-Foulkes estimate   =     -43.10952579 Ry
     estimated scf accuracy    <       0.00199952 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.00E-05,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        5.1 secs

     total energy              =     -43.10876348 Ry
     Harris-Foulkes estimate   =     -43.10883933 Ry
     estimated scf accuracy    <       0.00015055 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.51E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.740E-03 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =     -43.10879034 Ry
     Harris-Foulkes estimate   =     -43.10880265 Ry
     estimated scf accuracy    <       0.00002306 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.31E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.756E-03 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =     -43.10879483 Ry
     Harris-Foulkes estimate   =     -43.10880208 Ry
     estimated scf accuracy    <       0.00001729 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.751E-03 0.000E+00

     total cpu time spent up to now is        5.5 secs

     End of self-consistent calculation

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

   -29.0510 -13.3798 -11.5296 -11.5296  -8.3451

     highest occupied level (ev):    -8.3451

!    total energy              =     -43.10879794 Ry
     Harris-Foulkes estimate   =     -43.10879796 Ry
     estimated scf accuracy    <       0.00000008 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =     0.06931723    0.00000000    0.00000000
     atom    2 type  1   force =    -0.06931723    0.00000000    0.00000000

     Total force =     0.069317     Total SCF correction =     0.000020

     Entering Dynamics:    iteration =     4

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.178918345   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003782
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003764

     negative rho (up, down):  4.746E-03 0.000E+00

     total cpu time spent up to now is        5.8 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 =  5.0

     negative rho (up, down):  4.577E-03 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =     -43.10753695 Ry
     Harris-Foulkes estimate   =     -43.10895232 Ry
     estimated scf accuracy    <       0.00243803 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.44E-05,  avg # of iterations =  2.0

     negative rho (up, down):  4.651E-03 0.000E+00

     total cpu time spent up to now is        6.1 secs

     total energy              =     -43.10804643 Ry
     Harris-Foulkes estimate   =     -43.10816059 Ry
     estimated scf accuracy    <       0.00022290 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.683E-03 0.000E+00

     total cpu time spent up to now is        6.2 secs

     total energy              =     -43.10808784 Ry
     Harris-Foulkes estimate   =     -43.10809655 Ry
     estimated scf accuracy    <       0.00001679 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-07,  avg # of iterations =  4.0

     negative rho (up, down):  4.694E-03 0.000E+00

     total cpu time spent up to now is        6.4 secs

     total energy              =     -43.10808706 Ry
     Harris-Foulkes estimate   =     -43.10810564 Ry
     estimated scf accuracy    <       0.00005311 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-07,  avg # of iterations =  3.0

     negative rho (up, down):  4.687E-03 0.000E+00

     total cpu time spent up to now is        6.5 secs

     End of self-consistent calculation

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

   -28.5063 -13.3873 -11.2059 -11.2059  -8.4220

     highest occupied level (ev):    -8.4220

!    total energy              =     -43.10809419 Ry
     Harris-Foulkes estimate   =     -43.10809441 Ry
     estimated scf accuracy    <       0.00000036 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =    -0.08322947    0.00000000    0.00000000
     atom    2 type  1   force =     0.08322947    0.00000000    0.00000000

     Total force =     0.083229     Total SCF correction =     0.000632

     Entering Dynamics:    iteration =     5

     <vel(dt)|acc(dt)> =  -1.00000000

ATOMIC_POSITIONS (bohr)
C        2.166035881   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003764
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003768

     negative rho (up, down):  4.688E-03 0.000E+00

     total cpu time spent up to now is        6.9 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):  4.719E-03 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =     -43.10898535 Ry
     Harris-Foulkes estimate   =     -43.10903872 Ry
     estimated scf accuracy    <       0.00009066 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.07E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.707E-03 0.000E+00

     total cpu time spent up to now is        7.2 secs

     total energy              =     -43.10900360 Ry
     Harris-Foulkes estimate   =     -43.10901149 Ry
     estimated scf accuracy    <       0.00001401 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.697E-03 0.000E+00

     total cpu time spent up to now is        7.3 secs

     End of self-consistent calculation

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

   -28.6088 -13.3830 -11.2650 -11.2650  -8.4098

     highest occupied level (ev):    -8.4098

!    total energy              =     -43.10900685 Ry
     Harris-Foulkes estimate   =     -43.10900690 Ry
     estimated scf accuracy    <       0.00000032 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  2   force =    -0.05716575    0.00000000    0.00000000
     atom    2 type  1   force =     0.05716575    0.00000000    0.00000000

     Total force =     0.057166     Total SCF correction =     0.000174

     Entering Dynamics:    iteration =     6

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.140753228   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003768
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003774

     negative rho (up, down):  4.700E-03 0.000E+00

     total cpu time spent up to now is        7.6 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 =  4.0

     negative rho (up, down):  4.761E-03 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =     -43.10969039 Ry
     Harris-Foulkes estimate   =     -43.10988487 Ry
     estimated scf accuracy    <       0.00033653 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.37E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.734E-03 0.000E+00

     total cpu time spent up to now is        7.9 secs

     total energy              =     -43.10975976 Ry
     Harris-Foulkes estimate   =     -43.10977820 Ry
     estimated scf accuracy    <       0.00003482 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.48E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is        8.0 secs

     total energy              =     -43.10976646 Ry
     Harris-Foulkes estimate   =     -43.10976749 Ry
     estimated scf accuracy    <       0.00000217 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-08,  avg # of iterations =  3.0

     negative rho (up, down):  4.719E-03 0.000E+00

     total cpu time spent up to now is        8.2 secs

     total energy              =     -43.10976648 Ry
     Harris-Foulkes estimate   =     -43.10976919 Ry
     estimated scf accuracy    <       0.00000837 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.17E-08,  avg # of iterations =  4.0

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

     total cpu time spent up to now is        8.3 secs

     End of self-consistent calculation

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

   -28.8126 -13.3815 -11.3867 -11.3867  -8.3802

     highest occupied level (ev):    -8.3802

!    total energy              =     -43.10976719 Ry
     Harris-Foulkes estimate   =     -43.10976742 Ry
     estimated scf accuracy    <       0.00000027 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =    -0.00179638    0.00000000    0.00000000
     atom    2 type  1   force =     0.00179638    0.00000000    0.00000000

     Total force =     0.001796     Total SCF correction =     0.000589
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Entering Dynamics:    iteration =     7

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.115110591   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003774
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003781

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

     total cpu time spent up to now is        8.6 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 =  4.0

     negative rho (up, down):  4.793E-03 0.000E+00

     total cpu time spent up to now is        8.7 secs

     total energy              =     -43.10894342 Ry
     Harris-Foulkes estimate   =     -43.10915529 Ry
     estimated scf accuracy    <       0.00036499 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.762E-03 0.000E+00

     total cpu time spent up to now is        8.8 secs

     total energy              =     -43.10901923 Ry
     Harris-Foulkes estimate   =     -43.10903300 Ry
     estimated scf accuracy    <       0.00002773 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.754E-03 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =     -43.10902396 Ry
     Harris-Foulkes estimate   =     -43.10902655 Ry
     estimated scf accuracy    <       0.00000442 Ry

     iteration #  4     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.42E-08,  avg # of iterations =  4.0

     negative rho (up, down):  4.747E-03 0.000E+00

     total cpu time spent up to now is        9.1 secs

     total energy              =     -43.10902470 Ry
     Harris-Foulkes estimate   =     -43.10902628 Ry
     estimated scf accuracy    <       0.00000382 Ry

     iteration #  5     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.750E-03 0.000E+00

     total cpu time spent up to now is        9.2 secs

     End of self-consistent calculation

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

   -29.0227 -13.3812 -11.5131 -11.5131  -8.3482

     highest occupied level (ev):    -8.3482

!    total energy              =     -43.10902539 Ry
     Harris-Foulkes estimate   =     -43.10902540 Ry
     estimated scf accuracy    <       0.00000002 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  2   force =     0.06023025    0.00000000    0.00000000
     atom    2 type  1   force =    -0.06023025    0.00000000    0.00000000

     Total force =     0.060230     Total SCF correction =     0.000056

     Entering Dynamics:    iteration =     8

     <vel(dt)|acc(dt)> =  -1.00000000

ATOMIC_POSITIONS (bohr)
C        2.127180324   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003781
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003778

     negative rho (up, down):  4.749E-03 0.000E+00

     total cpu time spent up to now is        9.5 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):  4.713E-03 0.000E+00

     total cpu time spent up to now is        9.7 secs

     total energy              =     -43.10955328 Ry
     Harris-Foulkes estimate   =     -43.10960346 Ry
     estimated scf accuracy    <       0.00008548 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.55E-07,  avg # of iterations =  2.0

     negative rho (up, down):  4.728E-03 0.000E+00

     total cpu time spent up to now is        9.8 secs

     total energy              =     -43.10957201 Ry
     Harris-Foulkes estimate   =     -43.10957598 Ry
     estimated scf accuracy    <       0.00000768 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.68E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.736E-03 0.000E+00

     total cpu time spent up to now is        9.9 secs

     End of self-consistent calculation

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

   -28.9220 -13.3805 -11.4526 -11.4526  -8.3634

     highest occupied level (ev):    -8.3634

!    total energy              =     -43.10957346 Ry
     Harris-Foulkes estimate   =     -43.10957364 Ry
     estimated scf accuracy    <       0.00000042 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  2   force =     0.03018207    0.00000000    0.00000000
     atom    2 type  1   force =    -0.03018207    0.00000000    0.00000000

     Total force =     0.030182     Total SCF correction =     0.000531

     Entering Dynamics:    iteration =     9

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.144570629   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003778
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003773

     negative rho (up, down):  4.735E-03 0.000E+00

     total cpu time spent up to now is       10.2 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 =  4.0

     negative rho (up, down):  4.690E-03 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =     -43.10970375 Ry
     Harris-Foulkes estimate   =     -43.10980381 Ry
     estimated scf accuracy    <       0.00017021 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.709E-03 0.000E+00

     total cpu time spent up to now is       10.5 secs

     total energy              =     -43.10973953 Ry
     Harris-Foulkes estimate   =     -43.10975061 Ry
     estimated scf accuracy    <       0.00002032 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-07,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       10.6 secs

     End of self-consistent calculation

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

   -28.7792 -13.3817 -11.3676 -11.3676  -8.3830

     highest occupied level (ev):    -8.3830

!    total energy              =     -43.10974361 Ry
     Harris-Foulkes estimate   =     -43.10974402 Ry
     estimated scf accuracy    <       0.00000096 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  2   force =    -0.01076174    0.00000000    0.00000000
     atom    2 type  1   force =     0.01076174    0.00000000    0.00000000

     Total force =     0.010762     Total SCF correction =     0.000813

     Entering Dynamics:    iteration =    10

     <vel(dt)|acc(dt)> =  -1.00000000

ATOMIC_POSITIONS (bohr)
C        2.142564627   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=   -0.003774

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

     total cpu time spent up to now is       10.9 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 =  4.72E-08,  avg # of iterations =  2.0

     negative rho (up, down):  4.726E-03 0.000E+00

     total cpu time spent up to now is       11.1 secs

     total energy              =     -43.10975884 Ry
     Harris-Foulkes estimate   =     -43.10976234 Ry
     estimated scf accuracy    <       0.00000512 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.12E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       11.3 secs

     total energy              =     -43.10975993 Ry
     Harris-Foulkes estimate   =     -43.10976118 Ry
     estimated scf accuracy    <       0.00000218 Ry

     iteration #  3     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.18E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       11.4 secs

     End of self-consistent calculation

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

   -28.7994 -13.3835 -11.3791 -11.3791  -8.3809

     highest occupied level (ev):    -8.3809

!    total energy              =     -43.10976047 Ry
     Harris-Foulkes estimate   =     -43.10976049 Ry
     estimated scf accuracy    <       0.00000004 Ry

     convergence has been achieved in   3 iterations

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

     atom    1 type  2   force =    -0.00582469    0.00000000    0.00000000
     atom    2 type  1   force =     0.00582469    0.00000000    0.00000000

     Total force =     0.005825     Total SCF correction =     0.000114

     Entering Dynamics:    iteration =    11

     <vel(dt)|acc(dt)> =   1.00000000

ATOMIC_POSITIONS (bohr)
C        2.139519983   0.000000000   0.000000000
O        0.000000000   0.000000000   0.000000000    0   0   0



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.003774
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.003775

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

     total cpu time spent up to now is       11.7 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 =  3.0

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

     Davidson diagonalization with overlap
     ethr =  4.55E-08,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       12.0 secs

     total energy              =     -43.10976664 Ry
     Harris-Foulkes estimate   =     -43.10976925 Ry
     estimated scf accuracy    <       0.00000459 Ry

     iteration #  2     ecut=    24.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.59E-08,  avg # of iterations =  2.0

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

     total cpu time spent up to now is       12.1 secs

     End of self-consistent calculation

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

   -28.8213 -13.3817 -11.3917 -11.3917  -8.3738

     highest occupied level (ev):    -8.3738

!    total energy              =     -43.10976752 Ry
     Harris-Foulkes estimate   =     -43.10976788 Ry
     estimated scf accuracy    <       0.00000054 Ry

     convergence has been achieved in   2 iterations

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

     atom    1 type  2   force =     0.00132450    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00132450    0.00000000    0.00000000

     Total force =     0.001325     Total SCF correction =     0.000172
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Entering Dynamics:    iteration =    12

     <vel(dt)|acc(dt)> =  -1.00000000

ATOMIC_POSITIONS (bohr)
C        2.139767533   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):  4.722E-03 0.000E+00

     total cpu time spent up to now is       12.4 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 =  3.75E-09,  avg # of iterations =  1.0

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

     total cpu time spent up to now is       12.6 secs

     End of self-consistent calculation

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

   -28.8231 -13.3830 -11.3935 -11.3935  -8.3810

     highest occupied level (ev):    -8.3810

!    total energy              =     -43.10976774 Ry
     Harris-Foulkes estimate   =     -43.10976805 Ry
     estimated scf accuracy    <       0.00000039 Ry

     convergence has been achieved in   1 iterations

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

     atom    1 type  2   force =     0.00059445    0.00000000    0.00000000
     atom    2 type  1   force =    -0.00059445    0.00000000    0.00000000

     Total force =     0.000594     Total SCF correction =     0.000409
     SCF correction compared to forces is large: reduce conv_thr to get better values

     Damped Dynamics: convergence achieved in  12 steps

     End of damped dynamics calculation

     Final energy =     -43.1097677388 Ry

Begin final coordinates
     new unit-cell volume =   1728.00000 a.u.^3 (   256.06318 Ang^3 )
     density =      0.01297 g/cm^3

CELL_PARAMETERS (alat= 12.00000000)
   1.000000000   0.000000000   0.000000000
   0.000000000   1.000000000   0.000000000
   0.000000000   0.000000000   1.000000000

ATOMIC_POSITIONS (bohr)
C        2.139767533   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     :      1.01s CPU      1.03s WALL (       1 calls)
     electrons    :      7.78s CPU      7.84s WALL (      13 calls)
     update_pot   :      1.11s CPU      1.11s WALL (      12 calls)
     forces       :      1.12s CPU      1.13s WALL (      13 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.01s WALL (       1 calls)
     potinit      :      0.05s CPU      0.06s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.69s CPU      1.68s WALL (      58 calls)
     sum_band     :      2.86s CPU      2.86s WALL (      58 calls)
     v_of_rho     :      1.08s CPU      1.09s WALL (      68 calls)
     newd         :      1.95s CPU      1.95s WALL (      68 calls)
     mix_rho      :      0.38s CPU      0.37s WALL (      58 calls)

     Called by c_bands:
     init_us_2    :      0.07s CPU      0.08s WALL (     117 calls)
     regterg      :      1.60s CPU      1.60s WALL (      58 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      58 calls)
     addusdens    :      1.85s CPU      1.87s WALL (      58 calls)

     Called by *egterg:
     h_psi        :      1.36s CPU      1.39s WALL (     213 calls)
     s_psi        :      0.07s CPU      0.04s WALL (     213 calls)
     g_psi        :      0.01s CPU      0.01s WALL (     154 calls)
     rdiaghg      :      0.02s CPU      0.01s WALL (     197 calls)

     Called by h_psi:
     h_psi:pot    :      1.34s CPU      1.38s WALL (     213 calls)
     h_psi:calbec :      0.09s CPU      0.07s WALL (     213 calls)
     vloc_psi     :      1.20s CPU      1.27s WALL (     213 calls)
     add_vuspsi   :      0.04s CPU      0.04s WALL (     213 calls)

     General routines
     calbec       :      0.13s CPU      0.11s WALL (     323 calls)
     fft          :      1.90s CPU      1.82s WALL (     610 calls)
     ffts         :      0.21s CPU      0.23s WALL (     126 calls)
     fftw         :      1.22s CPU      1.32s WALL (    1276 calls)
     interpolate  :      0.67s CPU      0.71s WALL (     126 calls)


     PWSCF        :    12.53s CPU        12.75s WALL


   This run was terminated on:  10:14:40  12Jul2017            

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