
     Program PWSCF v.6.3rc starts on 23Jun2018 at 18:28:55 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from b3lyp-h2o.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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = B3LYP ( 7 12  9  7 0 0)
     EXX-fraction              =        0.20
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     gamma-point specific algorithms are used

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

     EXX: grid of k+q points same as grid of k-points

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         917     917    227                41757    41757    5201
     Max         920     920    230                41764    41764    5206
     Sum        3673    3673    917               167037   167037   20815



     bravais-lattice index     =            1
     lattice parameter (alat)  =      12.0000  a.u.
     unit-cell volume          =    1728.0000 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            4
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     cutoff for Fock operator  =     160.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = B3LYP ( 7 12  9  7 0 0)
     EXX-fraction              =        0.20
     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/q-e/test-suite/..//pseudo/O.blyp-mt.UPF
     MD5 check sum: 7cef3b6ce56b2ce126b049677f984e02
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  285 points,  1 beta functions with: 
                l(1) =   0

     PseudoPot. # 2 for H  read from file:
     /home/giannozz/q-e/test-suite/..//pseudo/H.blyp-vbc.UPF
     MD5 check sum: 1a3a213f4d5cd54e5c4bfa2599a500cd
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  243 points,  0 beta functions with: 

     atomic species   valence    mass     pseudopotential
        O              6.00    16.00000     O ( 1.00)
        H              1.00     1.00000     H ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0008250   0.0008250   0.0000000  )
         2           H   tau(   2) = (   0.1527083  -0.0186917  -0.0000083  )
         3           H   tau(   3) = (  -0.0186917   0.1527083   0.0000167  )

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

     Dense  grid:    83519 G-vectors     FFT dimensions: (  72,  72,  72)

     Estimated max dynamical RAM per process >      22.82 MB

     Estimated total dynamical RAM >      91.30 MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.004488

     starting charge    7.99998, renormalised to    8.00000

     negative rho (up, down):  4.488E-03 0.000E+00
     Starting wfcs are    6 randomized atomic wfcs

     total cpu time spent up to now is        0.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.186E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =     -34.18996899 Ry
     Harris-Foulkes estimate   =     -34.58274455 Ry
     estimated scf accuracy    <       0.51961729 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.50E-03,  avg # of iterations =  3.0

     negative rho (up, down):  5.384E-04 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =     -34.29499797 Ry
     Harris-Foulkes estimate   =     -34.57095071 Ry
     estimated scf accuracy    <       0.59039715 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.50E-03,  avg # of iterations =  2.0

     negative rho (up, down):  7.066E-05 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =     -34.41794554 Ry
     Harris-Foulkes estimate   =     -34.41932175 Ry
     estimated scf accuracy    <       0.00567357 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.09E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.439E-08 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =     -34.41932251 Ry
     Harris-Foulkes estimate   =     -34.41951905 Ry
     estimated scf accuracy    <       0.00069798 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.72E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.360E-07 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =     -34.41936496 Ry
     Harris-Foulkes estimate   =     -34.41938929 Ry
     estimated scf accuracy    <       0.00005076 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.35E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        4.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -24.5786 -12.5517  -8.7779  -6.7530

     highest occupied level (ev):    -6.7530

!    total energy              =     -34.41937554 Ry
     Harris-Foulkes estimate   =     -34.41937461 Ry
     estimated scf accuracy    <       0.00000040 Ry

     convergence has been achieved in   6 iterations

     Using ACE for calculation of exact exchange

     EXX grid:    29447 G-vectors     FFT dimensions: (  50,  50,  50)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        4.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.35E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.3 secs

     total energy              =     -34.37294779 Ry
     Harris-Foulkes estimate   =     -34.37306336 Ry
     estimated scf accuracy    <       0.00019959 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.49E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.9 secs

     total energy              =     -34.37295484 Ry
     Harris-Foulkes estimate   =     -34.37297822 Ry
     estimated scf accuracy    <       0.00003373 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.22E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.4 secs

     total energy              =     -34.37296174 Ry
     Harris-Foulkes estimate   =     -34.37296905 Ry
     estimated scf accuracy    <       0.00001149 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.1058 -13.9565 -10.2225  -8.1789

     highest occupied level (ev):    -8.1789

!    total energy              =     -34.37296378 Ry
     Harris-Foulkes estimate   =     -34.37296404 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37302752 Ry
     Harris-Foulkes estimate   =     -34.37302778 Ry
     est. exchange err (dexx)  =       0.00006374 Ry
     - averaged Fock potential =       3.13065895 Ry
     + Fock energy (ACE)       =      -1.56673635 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        7.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.7 secs

     total energy              =     -34.37303106 Ry
     Harris-Foulkes estimate   =     -34.37303298 Ry
     estimated scf accuracy    <       0.00000163 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.0994 -13.9481 -10.2168  -8.1726

     highest occupied level (ev):    -8.1726

!    total energy              =     -34.37303093 Ry
     Harris-Foulkes estimate   =     -34.37303165 Ry
     estimated scf accuracy    <       0.00000063 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.37303130 Ry
     Harris-Foulkes estimate   =     -34.37303202 Ry
     est. exchange err (dexx)  =       0.00000037 Ry
     - averaged Fock potential =       3.13359984 Ry
     + Fock energy (ACE)       =      -1.56686387 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.01830063    0.01830063    0.00000000
     atom    2 type  2   force =    -0.02127878    0.00297815    0.00000179
     atom    3 type  2   force =     0.00297815   -0.02127878   -0.00000179

     Total force =     0.039914     Total SCF correction =     0.000515


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -8.29
  -0.00005935   0.00000158   0.00000000         -8.73      0.23      0.00
   0.00000158  -0.00005935  -0.00000000          0.23     -8.73     -0.00
   0.00000000  -0.00000000  -0.00005032          0.00     -0.00     -7.40


     BFGS Geometry Optimization

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

     energy   new            =     -34.3730313012 Ry

     new trust radius        =       0.0258810025 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
O        0.028200632   0.028200632   0.000000000
H        1.811221220  -0.221321853  -0.000098209
H       -0.221321853   1.811221220   0.000198209



     Writing output data file pwscf.save/
     Check: negative starting charge=   -0.004488
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.004489

     negative rho (up, down):  1.877E-03 0.000E+00

     total cpu time spent up to now is        9.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.0

     negative rho (up, down):  2.780E-04 0.000E+00

     total cpu time spent up to now is       10.2 secs

     total energy              =     -35.93748858 Ry
     Harris-Foulkes estimate   =     -35.93631062 Ry
     estimated scf accuracy    <       0.00076048 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.51E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.252E-04 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =     -35.93794317 Ry
     Harris-Foulkes estimate   =     -35.93802328 Ry
     estimated scf accuracy    <       0.00055627 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.95E-06,  avg # of iterations =  2.0

     negative rho (up, down):  3.751E-07 0.000E+00

     total cpu time spent up to now is       11.3 secs

     total energy              =     -35.93815558 Ry
     Harris-Foulkes estimate   =     -35.93805828 Ry
     estimated scf accuracy    <       0.00000172 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is       11.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.3204 -14.2308 -10.2109  -8.2299

     highest occupied level (ev):    -8.2299

!    total energy              =     -35.93815867 Ry
     Harris-Foulkes estimate   =     -35.93815830 Ry
     estimated scf accuracy    <       0.00000013 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37313097 Ry
     Harris-Foulkes estimate   =     -34.37313060 Ry
     est. exchange err (dexx)  =       0.00183616 Ry
     - averaged Fock potential =       3.13970393 Ry
     + Fock energy (ACE)       =      -1.57467623 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       12.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       12.7 secs

     total energy              =     -34.37323123 Ry
     Harris-Foulkes estimate   =     -34.37329451 Ry
     estimated scf accuracy    <       0.00008398 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.3 secs

     total energy              =     -34.37324864 Ry
     Harris-Foulkes estimate   =     -34.37325052 Ry
     estimated scf accuracy    <       0.00000300 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.8 secs

     total energy              =     -34.37324946 Ry
     Harris-Foulkes estimate   =     -34.37325014 Ry
     estimated scf accuracy    <       0.00000118 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       14.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.3103 -14.2235 -10.2040  -8.2145

     highest occupied level (ev):    -8.2145

!    total energy              =     -34.37324973 Ry
     Harris-Foulkes estimate   =     -34.37324970 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37325859 Ry
     Harris-Foulkes estimate   =     -34.37325856 Ry
     est. exchange err (dexx)  =       0.00000886 Ry
     - averaged Fock potential =       3.14999035 Ry
     + Fock energy (ACE)       =      -1.57532298 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       14.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.48E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       15.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.3133 -14.2260 -10.2044  -8.2146

     highest occupied level (ev):    -8.2146

!    total energy              =     -34.37325919 Ry
     Harris-Foulkes estimate   =     -34.37325962 Ry
     estimated scf accuracy    <       0.00000051 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.37325932 Ry
     Harris-Foulkes estimate   =     -34.37325975 Ry
     est. exchange err (dexx)  =       0.00000013 Ry
     - averaged Fock potential =       3.15074112 Ry
     + Fock energy (ACE)       =      -1.57541827 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =    -0.01532590   -0.01532590    0.00000000
     atom    2 type  2   force =     0.01550523   -0.00017933   -0.00000026
     atom    3 type  2   force =    -0.00017933    0.01550523    0.00000026

     Total force =     0.030833     Total SCF correction =     0.003181
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -4.32
  -0.00001972  -0.00000741  -0.00000000         -2.90     -1.09     -0.00
  -0.00000741  -0.00001972   0.00000000         -1.09     -2.90      0.00
  -0.00000000   0.00000000  -0.00004873         -0.00      0.00     -7.17


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

     energy   old            =     -34.3730313012 Ry
     energy   new            =     -34.3732593222 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0121959577 bohr
     new conv_thr            =       0.0000000228 Ry


ATOMIC_POSITIONS (bohr)
O        0.019576788   0.019576788   0.000000000
H        1.819938465  -0.221415253  -0.000098354
H       -0.221415253   1.819938465   0.000198354



     Writing output data file pwscf.save/
     Check: negative starting charge=   -0.004489
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.004488

     negative rho (up, down):  5.065E-04 0.000E+00

     total cpu time spent up to now is       16.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  7.015E-05 0.000E+00

     total cpu time spent up to now is       16.9 secs

     total energy              =     -35.94840582 Ry
     Harris-Foulkes estimate   =     -35.94793828 Ry
     estimated scf accuracy    <       0.00013029 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-06,  avg # of iterations =  3.0

     negative rho (up, down):  3.101E-05 0.000E+00

     total cpu time spent up to now is       17.4 secs

     total energy              =     -35.94847131 Ry
     Harris-Foulkes estimate   =     -35.94849189 Ry
     estimated scf accuracy    <       0.00008409 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.05E-06,  avg # of iterations =  2.0

     negative rho (up, down):  5.250E-07 0.000E+00

     total cpu time spent up to now is       17.9 secs

     total energy              =     -35.94850070 Ry
     Harris-Foulkes estimate   =     -35.94849054 Ry
     estimated scf accuracy    <       0.00000052 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.2174 -14.0936 -10.2120  -8.1892

     highest occupied level (ev):    -8.1892

!    total energy              =     -35.94850234 Ry
     Harris-Foulkes estimate   =     -35.94850122 Ry
     estimated scf accuracy    <          9.4E-09 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37348355 Ry
     Harris-Foulkes estimate   =     -34.37348243 Ry
     est. exchange err (dexx)  =       0.00039948 Ry
     - averaged Fock potential =       3.14704153 Ry
     + Fock energy (ACE)       =      -1.57202274 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       18.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.51E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       19.2 secs

     total energy              =     -34.37350547 Ry
     Harris-Foulkes estimate   =     -34.37351842 Ry
     estimated scf accuracy    <       0.00001749 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.8 secs

     total energy              =     -34.37350904 Ry
     Harris-Foulkes estimate   =     -34.37350924 Ry
     estimated scf accuracy    <       0.00000023 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.3 secs

     total energy              =     -34.37350911 Ry
     Harris-Foulkes estimate   =     -34.37350914 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       20.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.2211 -14.0975 -10.2169  -8.1960

     highest occupied level (ev):    -8.1960

!    total energy              =     -34.37350912 Ry
     Harris-Foulkes estimate   =     -34.37350912 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37351101 Ry
     Harris-Foulkes estimate   =     -34.37351101 Ry
     est. exchange err (dexx)  =       0.00000189 Ry
     - averaged Fock potential =       3.14379570 Ry
     + Fock energy (ACE)       =      -1.57177485 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       21.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       21.7 secs

     total energy              =     -34.37351116 Ry
     Harris-Foulkes estimate   =     -34.37351123 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.35E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.2214 -14.0977 -10.2170  -8.1967

     highest occupied level (ev):    -8.1967

!    total energy              =     -34.37351117 Ry
     Harris-Foulkes estimate   =     -34.37351118 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.37351118 Ry
     Harris-Foulkes estimate   =     -34.37351120 Ry
     est. exchange err (dexx)  =       0.00000002 Ry
     - averaged Fock potential =       3.14353435 Ry
     + Fock energy (ACE)       =      -1.57175952 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.00036069    0.00036069    0.00000000
     atom    2 type  2   force =    -0.00115935    0.00079866   -0.00000085
     atom    3 type  2   force =     0.00079866   -0.00115935    0.00000085

     Total force =     0.002055     Total SCF correction =     0.000083


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -6.02
  -0.00003682  -0.00000360  -0.00000000         -5.42     -0.53     -0.00
  -0.00000360  -0.00003682   0.00000000         -0.53     -5.42      0.00
  -0.00000000   0.00000000  -0.00004917         -0.00      0.00     -7.23


     number of scf cycles    =   3
     number of bfgs steps    =   2

     energy   old            =     -34.3732593222 Ry
     energy   new            =     -34.3735111812 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0010734126 bohr
     new conv_thr            =       0.0000000116 Ry


ATOMIC_POSITIONS (bohr)
O        0.019572557   0.019572557   0.000000000
H        1.819181566  -0.220654123  -0.000099172
H       -0.220654123   1.819181566   0.000199172



     Writing output data file pwscf.save/
     Check: negative starting charge=   -0.004488
     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.004487

     negative rho (up, down):  3.061E-06 0.000E+00

     total cpu time spent up to now is       23.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  1.0

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

     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  3.0

     negative rho (up, down):  2.496E-07 0.000E+00

     total cpu time spent up to now is       24.2 secs

     total energy              =     -35.94527118 Ry
     Harris-Foulkes estimate   =     -35.94526671 Ry
     estimated scf accuracy    <       0.00000024 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-09,  avg # of iterations =  3.0

     negative rho (up, down):  8.086E-08 0.000E+00

     total cpu time spent up to now is       24.8 secs

     total energy              =     -35.94527188 Ry
     Harris-Foulkes estimate   =     -35.94527134 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       25.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.2278 -14.1007 -10.2205  -8.1986

     highest occupied level (ev):    -8.1986

!    total energy              =     -35.94527242 Ry
     Harris-Foulkes estimate   =     -35.94527192 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37351306 Ry
     Harris-Foulkes estimate   =     -34.37351256 Ry
     est. exchange err (dexx)  =       0.00000016 Ry
     - averaged Fock potential =       3.14369860 Ry
     + Fock energy (ACE)       =      -1.57193925 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       25.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-09,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  7.53E-11,  avg # of iterations =  1.0

     total cpu time spent up to now is       26.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 10408 PWs)   bands (ev):

   -27.2278 -14.1006 -10.2203  -8.1983

     highest occupied level (ev):    -8.1983

!    total energy              =     -34.37351308 Ry
     Harris-Foulkes estimate   =     -34.37351308 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.37351308 Ry
     Harris-Foulkes estimate   =     -34.37351308 Ry
     est. exchange err (dexx)  =          2.2E-09 Ry
     - averaged Fock potential =       3.14389297 Ry
     + Fock energy (ACE)       =      -1.57195373 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =    -0.00038304   -0.00038304    0.00000000
     atom    2 type  2   force =    -0.00014848    0.00053153   -0.00000019
     atom    3 type  2   force =     0.00053153   -0.00014848    0.00000019

     Total force =     0.000950     Total SCF correction =     0.000178
     SCF correction compared to forces is large: reduce conv_thr to get better values


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.93
  -0.00003585  -0.00000403  -0.00000000         -5.27     -0.59     -0.00
  -0.00000403  -0.00003585   0.00000000         -0.59     -5.27      0.00
  -0.00000000   0.00000000  -0.00004915         -0.00      0.00     -7.23


     bfgs converged in   4 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   =     -34.3735130807 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
O        0.019572557   0.019572557   0.000000000
H        1.819181566  -0.220654123  -0.000099172
H       -0.220654123   1.819181566   0.000199172
End final coordinates



     Writing output data file pwscf.save/

     init_run     :      0.38s CPU      0.65s WALL (       1 calls)
     electrons    :     13.37s CPU     19.93s WALL (      11 calls)
     update_pot   :      0.93s CPU      1.45s WALL (       3 calls)
     forces       :      0.36s CPU      0.54s WALL (       4 calls)
     stress       :      0.93s CPU      1.61s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.03s CPU      0.06s WALL (       1 calls)
     potinit      :      0.25s CPU      0.43s WALL (       1 calls)
     hinit0       :      0.06s CPU      0.12s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.52s CPU      5.44s WALL (      37 calls)
     sum_band     :      1.67s CPU      2.47s WALL (      37 calls)
     v_of_rho     :      8.00s CPU     11.66s WALL (      40 calls)
     mix_rho      :      0.69s CPU      0.98s WALL (      37 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.02s WALL (      75 calls)
     regterg      :      3.47s CPU      5.35s WALL (      37 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      3.32s CPU      5.10s WALL (     127 calls)
     g_psi        :      0.01s CPU      0.02s WALL (      89 calls)
     rdiaghg      :      0.02s CPU      0.02s WALL (     114 calls)

     Called by h_psi:
     h_psi:pot    :      3.26s CPU      5.00s WALL (     127 calls)
     h_psi:calbec :      0.04s CPU      0.11s WALL (     127 calls)
     vloc_psi     :      3.20s CPU      4.87s WALL (     127 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     127 calls)

     General routines
     calbec       :      0.11s CPU      0.24s WALL (     307 calls)
     fft          :      4.83s CPU      7.44s WALL (     344 calls)
     ffts         :      0.46s CPU      0.68s WALL (      37 calls)
     fftw         :      3.23s CPU      5.14s WALL (     564 calls)
     fftc         :      0.69s CPU      1.33s WALL (     208 calls)
     fftcw        :      0.21s CPU      0.40s WALL (     104 calls)

     Parallel routines
     fft_scatt_xy :      1.12s CPU      1.34s WALL (    1257 calls)
     fft_scatt_yz :      4.82s CPU      9.29s WALL (    1257 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.14s CPU      0.21s WALL (      11 calls)
     vexx         :      0.92s CPU      1.56s WALL (      11 calls)
     matcalc      :      0.06s CPU      0.12s WALL (     160 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (      11 calls)
     vexxace      :      0.08s CPU      0.14s WALL (     128 calls)
     aceinit      :      0.93s CPU      1.57s WALL (      11 calls)

     PWSCF        :    17.39s CPU        26.98s WALL


   This run was terminated on:  18:29:22  23Jun2018            

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