
     Program PWSCF v.6.2 starts on 22Jan2018 at 22: 6:11 

     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 x3lyp-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      = X3LYP ( 9 14 28 13 0 0)
     EXX-fraction              =        0.22
     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      = X3LYP ( 9 14 28 13 0 0)
     EXX-fraction              =        0.22
     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/espresso/pseudo/O.blyp-mt.UPF
     MD5 check sum: c45e57fb60a4aba32d51192b46cad255
     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/espresso/pseudo/H.blyp-vbc.UPF
     MD5 check sum: 64d25ad537c4b939b17faee1147b797b
     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 >      24.63 MB

     Estimated total dynamical RAM >      98.51 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 wfc are    6 randomized atomic wfcs

     total cpu time spent up to now is        0.7 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        1.2 secs

     total energy              =     -34.20916265 Ry
     Harris-Foulkes estimate   =     -34.60161351 Ry
     estimated scf accuracy    <       0.51922370 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.49E-03,  avg # of iterations =  3.0

     negative rho (up, down):  5.387E-04 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =     -34.31415145 Ry
     Harris-Foulkes estimate   =     -34.58977534 Ry
     estimated scf accuracy    <       0.58963132 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.49E-03,  avg # of iterations =  2.0

     negative rho (up, down):  7.054E-05 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =     -34.43693874 Ry
     Harris-Foulkes estimate   =     -34.43830852 Ry
     estimated scf accuracy    <       0.00566653 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.08E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.525E-08 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =     -34.43831330 Ry
     Harris-Foulkes estimate   =     -34.43850870 Ry
     estimated scf accuracy    <       0.00069483 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.69E-06,  avg # of iterations =  2.0

     negative rho (up, down):  1.363E-07 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =     -34.43835522 Ry
     Harris-Foulkes estimate   =     -34.43837964 Ry
     estimated scf accuracy    <       0.00005081 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        3.9 secs

     End of self-consistent calculation

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

   -24.6106 -12.5838  -8.8098  -6.7847

     highest occupied level (ev):    -6.7847

!    total energy              =     -34.43836580 Ry
     Harris-Foulkes estimate   =     -34.43836485 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        4.4 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        5.0 secs

     total energy              =     -34.37973488 Ry
     Harris-Foulkes estimate   =     -34.37984778 Ry
     estimated scf accuracy    <       0.00020291 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        5.5 secs

     total energy              =     -34.37974064 Ry
     Harris-Foulkes estimate   =     -34.37975794 Ry
     estimated scf accuracy    <       0.00002472 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.09E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.1 secs

     total energy              =     -34.37974493 Ry
     Harris-Foulkes estimate   =     -34.37975169 Ry
     estimated scf accuracy    <       0.00001118 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        6.6 secs

     End of self-consistent calculation

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

   -27.3738 -14.1225 -10.3932  -8.3488

     highest occupied level (ev):    -8.3488

!    total energy              =     -34.37974708 Ry
     Harris-Foulkes estimate   =     -34.37974724 Ry
     estimated scf accuracy    <       0.00000001 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37981971 Ry
     Harris-Foulkes estimate   =     -34.37981987 Ry
     est. exchange err (dexx)  =       0.00007263 Ry
     - averaged Fock potential =       3.41215217 Ry
     + Fock energy (ACE)       =      -1.70749032 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is        6.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.2 secs

     total energy              =     -34.37982429 Ry
     Harris-Foulkes estimate   =     -34.37982623 Ry
     estimated scf accuracy    <       0.00000186 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.7 secs

     End of self-consistent calculation

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

   -27.3681 -14.1140 -10.3878  -8.3422

     highest occupied level (ev):    -8.3422

!    total energy              =     -34.37982420 Ry
     Harris-Foulkes estimate   =     -34.37982489 Ry
     estimated scf accuracy    <       0.00000063 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.37982467 Ry
     Harris-Foulkes estimate   =     -34.37982536 Ry
     est. exchange err (dexx)  =       0.00000047 Ry
     - averaged Fock potential =       3.41511885 Ry
     + Fock energy (ACE)       =      -1.70762901 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.01928957    0.01928957    0.00000000
     atom    2 type  2   force =    -0.02235010    0.00306053    0.00000199
     atom    3 type  2   force =     0.00306053   -0.02235010   -0.00000199

     Total force =     0.041976     Total SCF correction =     0.000518

     BFGS Geometry Optimization

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

     energy   new            =     -34.3798246716 Ry

     new trust radius        =       0.0272795729 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
O        0.029189571   0.029189571   0.000000000
H        1.810149895  -0.221239466  -0.000098010
H       -0.221239466   1.810149895   0.000198010



     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):  2.016E-03 0.000E+00

     total cpu time spent up to now is        8.4 secs

     Self-consistent Calculation

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

     negative rho (up, down):  3.079E-04 0.000E+00

     total cpu time spent up to now is        9.1 secs

     total energy              =     -36.08474873 Ry
     Harris-Foulkes estimate   =     -36.08421145 Ry
     estimated scf accuracy    <       0.00080105 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  2.0

     negative rho (up, down):  1.379E-04 0.000E+00

     total cpu time spent up to now is        9.6 secs

     total energy              =     -36.08515321 Ry
     Harris-Foulkes estimate   =     -36.08529879 Ry
     estimated scf accuracy    <       0.00056769 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.10E-06,  avg # of iterations =  2.0

     negative rho (up, down):  4.072E-07 0.000E+00

     total cpu time spent up to now is       10.1 secs

     total energy              =     -36.08533712 Ry
     Harris-Foulkes estimate   =     -36.08527208 Ry
     estimated scf accuracy    <       0.00000181 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       10.6 secs

     End of self-consistent calculation

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

   -27.6028 -14.4151 -10.3830  -8.4041

     highest occupied level (ev):    -8.4041

!    total energy              =     -36.08533935 Ry
     Harris-Foulkes estimate   =     -36.08533910 Ry
     estimated scf accuracy    <       0.00000009 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.37990581 Ry
     Harris-Foulkes estimate   =     -34.37990555 Ry
     est. exchange err (dexx)  =       0.00219546 Ry
     - averaged Fock potential =       3.42193925 Ry
     + Fock energy (ACE)       =      -1.71650571 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       10.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.26E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is       11.4 secs

     total energy              =     -34.38003466 Ry
     Harris-Foulkes estimate   =     -34.38011559 Ry
     estimated scf accuracy    <       0.00010687 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       11.9 secs

     total energy              =     -34.38005677 Ry
     Harris-Foulkes estimate   =     -34.38005945 Ry
     estimated scf accuracy    <       0.00000406 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.08E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.4 secs

     total energy              =     -34.38005792 Ry
     Harris-Foulkes estimate   =     -34.38005880 Ry
     estimated scf accuracy    <       0.00000154 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       12.9 secs

     End of self-consistent calculation

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

   -27.5911 -14.4066 -10.3753  -8.3868

     highest occupied level (ev):    -8.3868

!    total energy              =     -34.38005826 Ry
     Harris-Foulkes estimate   =     -34.38005824 Ry
     estimated scf accuracy    <       0.00000001 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.38007053 Ry
     Harris-Foulkes estimate   =     -34.38007051 Ry
     est. exchange err (dexx)  =       0.00001227 Ry
     - averaged Fock potential =       3.43380370 Ry
     + Fock energy (ACE)       =      -1.71731026 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       13.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       13.6 secs

     End of self-consistent calculation

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

   -27.5948 -14.4096 -10.3757  -8.3869

     highest occupied level (ev):    -8.3869

!    total energy              =     -34.38007140 Ry
     Harris-Foulkes estimate   =     -34.38007207 Ry
     estimated scf accuracy    <       0.00000076 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.38007161 Ry
     Harris-Foulkes estimate   =     -34.38007227 Ry
     est. exchange err (dexx)  =       0.00000021 Ry
     - averaged Fock potential =       3.43474907 Ry
     + Fock energy (ACE)       =      -1.71743901 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =    -0.01635341   -0.01635341    0.00000000
     atom    2 type  2   force =     0.01655812   -0.00020471   -0.00000135
     atom    3 type  2   force =    -0.00020471    0.01655812    0.00000135

     Total force =     0.032913     Total SCF correction =     0.003882
     SCF correction compared to forces is large: reduce conv_thr to get better values

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

     energy   old            =     -34.3798246716 Ry
     energy   new            =     -34.3800716054 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0129303924 bohr
     new conv_thr            =       0.0000000247 Ry


ATOMIC_POSITIONS (bohr)
O        0.020046403   0.020046403   0.000000000
H        1.819400200  -0.221346603  -0.000098761
H       -0.221346603   1.819400200   0.000198761



     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):  5.523E-04 0.000E+00

     total cpu time spent up to now is       14.3 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):  7.823E-05 0.000E+00

     total cpu time spent up to now is       14.9 secs

     total energy              =     -36.09718525 Ry
     Harris-Foulkes estimate   =     -36.09689657 Ry
     estimated scf accuracy    <       0.00014670 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-06,  avg # of iterations =  2.0

     negative rho (up, down):  3.469E-05 0.000E+00

     total cpu time spent up to now is       15.4 secs

     total energy              =     -36.09724392 Ry
     Harris-Foulkes estimate   =     -36.09728099 Ry
     estimated scf accuracy    <       0.00009495 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.429E-07 0.000E+00

     total cpu time spent up to now is       15.9 secs

     total energy              =     -36.09727185 Ry
     Harris-Foulkes estimate   =     -36.09726559 Ry
     estimated scf accuracy    <       0.00000054 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       16.4 secs

     End of self-consistent calculation

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

   -27.4916 -14.2673 -10.3824  -8.3586

     highest occupied level (ev):    -8.3586

!    total energy              =     -36.09727272 Ry
     Harris-Foulkes estimate   =     -36.09727227 Ry
     estimated scf accuracy    <       0.00000002 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.38031754 Ry
     Harris-Foulkes estimate   =     -34.38031710 Ry
     est. exchange err (dexx)  =       0.00048384 Ry
     - averaged Fock potential =       3.43048096 Ry
     + Fock energy (ACE)       =      -1.71352579 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       16.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is       17.2 secs

     total energy              =     -34.38034634 Ry
     Harris-Foulkes estimate   =     -34.38036335 Ry
     estimated scf accuracy    <       0.00002280 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.85E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       17.7 secs

     total energy              =     -34.38035102 Ry
     Harris-Foulkes estimate   =     -34.38035126 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.2 secs

     total energy              =     -34.38035109 Ry
     Harris-Foulkes estimate   =     -34.38035114 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       18.7 secs

     End of self-consistent calculation

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

   -27.4957 -14.2717 -10.3882  -8.3664

     highest occupied level (ev):    -8.3664

!    total energy              =     -34.38035111 Ry
     Harris-Foulkes estimate   =     -34.38035112 Ry
     estimated scf accuracy    <          2.4E-09 Ry

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.38035378 Ry
     Harris-Foulkes estimate   =     -34.38035379 Ry
     est. exchange err (dexx)  =       0.00000267 Ry
     - averaged Fock potential =       3.42674200 Ry
     + Fock energy (ACE)       =      -1.71321888 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       18.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.4 secs

     total energy              =     -34.38035400 Ry
     Harris-Foulkes estimate   =     -34.38035411 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.05E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       19.9 secs

     End of self-consistent calculation

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

   -27.4961 -14.2720 -10.3884  -8.3673

     highest occupied level (ev):    -8.3673

!    total energy              =     -34.38035403 Ry
     Harris-Foulkes estimate   =     -34.38035403 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     convergence has been achieved in   2 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.38035406 Ry
     Harris-Foulkes estimate   =     -34.38035405 Ry
     est. exchange err (dexx)  =       0.00000002 Ry
     - averaged Fock potential =       3.42641715 Ry
     + Fock energy (ACE)       =      -1.71319830 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =     0.00050882    0.00050882    0.00000000
     atom    2 type  2   force =    -0.00130095    0.00079212    0.00000003
     atom    3 type  2   force =     0.00079212   -0.00130095   -0.00000003

     Total force =     0.002271     Total SCF correction =     0.000100

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

     energy   old            =     -34.3800716054 Ry
     energy   new            =     -34.3803540563 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0011149623 bohr
     new conv_thr            =       0.0000000130 Ry


ATOMIC_POSITIONS (bohr)
O        0.020122416   0.020122416   0.000000000
H        1.818574713  -0.220597129  -0.000098768
H       -0.220597129   1.818574713   0.000198768



     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):  3.365E-06 0.000E+00

     total cpu time spent up to now is       20.6 secs

     Self-consistent Calculation

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

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

     Davidson diagonalization with overlap
     ethr =  1.59E-09,  avg # of iterations =  3.0

     negative rho (up, down):  2.752E-07 0.000E+00

     total cpu time spent up to now is       21.3 secs

     total energy              =     -36.09355314 Ry
     Harris-Foulkes estimate   =     -36.09354944 Ry
     estimated scf accuracy    <       0.00000032 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.97E-09,  avg # of iterations =  3.0

     negative rho (up, down):  8.955E-08 0.000E+00

     total cpu time spent up to now is       21.9 secs

     total energy              =     -36.09355367 Ry
     Harris-Foulkes estimate   =     -36.09355333 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       22.4 secs

     End of self-consistent calculation

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

   -27.5032 -14.2761 -10.3918  -8.3694

     highest occupied level (ev):    -8.3694

!    total energy              =     -36.09355410 Ry
     Harris-Foulkes estimate   =     -36.09355371 Ry
     estimated scf accuracy    <          3.2E-09 Ry

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =     -34.38035606 Ry
     Harris-Foulkes estimate   =     -34.38035567 Ry
     est. exchange err (dexx)  =       0.00000026 Ry
     - averaged Fock potential =       3.42662012 Ry
     + Fock energy (ACE)       =      -1.71342208 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is       22.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-09,  avg # of iterations =  2.0

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

     Davidson diagonalization with overlap
     ethr =  1.53E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is       23.3 secs

     End of self-consistent calculation

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

   -27.5034 -14.2762 -10.3916  -8.3691

     highest occupied level (ev):    -8.3691

!    total energy              =     -34.38035608 Ry
     Harris-Foulkes estimate   =     -34.38035609 Ry
     estimated scf accuracy    <       0.00000001 Ry

     convergence has been achieved in   1 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =     -34.38035608 Ry
     Harris-Foulkes estimate   =     -34.38035609 Ry
     est. exchange err (dexx)  =          3.7E-09 Ry
     - averaged Fock potential =       3.42686771 Ry
     + Fock energy (ACE)       =      -1.71344563 Ry

     EXX self-consistency reached

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

     atom    1 type  1   force =    -0.00044747   -0.00044747    0.00000000
     atom    2 type  2   force =    -0.00011804    0.00056550   -0.00000006
     atom    3 type  2   force =     0.00056550   -0.00011804    0.00000006

     Total force =     0.001033     Total SCF correction =     0.000370
     SCF correction compared to forces is large: reduce conv_thr to get better values

     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   =     -34.3803560848 Ry
Begin final coordinates

ATOMIC_POSITIONS (bohr)
O        0.020122416   0.020122416   0.000000000
H        1.818574713  -0.220597129  -0.000098768
H       -0.220597129   1.818574713   0.000198768
End final coordinates



     Writing output data file pwscf.save

     init_run     :      0.40s CPU      0.60s WALL (       1 calls)
     electrons    :     15.39s CPU     19.43s WALL (      11 calls)
     update_pot   :      1.04s CPU      1.28s WALL (       3 calls)
     forces       :      0.34s CPU      0.40s WALL (       4 calls)

     Called by init_run:
     wfcinit      :      0.05s CPU      0.08s WALL (       1 calls)
     potinit      :      0.26s CPU      0.39s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.48s CPU      5.68s WALL (      37 calls)
     sum_band     :      1.81s CPU      2.61s WALL (      37 calls)
     v_of_rho     :      9.23s CPU     11.29s WALL (      40 calls)
     mix_rho      :      0.68s CPU      0.84s WALL (      37 calls)

     Called by c_bands:
     init_us_2    :      0.02s CPU      0.03s WALL (      75 calls)
     regterg      :      4.46s CPU      5.63s WALL (      37 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :      4.29s CPU      5.50s WALL (     125 calls)
     g_psi        :      0.03s CPU      0.02s WALL (      87 calls)
     rdiaghg      :      0.02s CPU      0.02s WALL (     112 calls)

     Called by h_psi:
     h_psi:pot    :      4.24s CPU      5.42s WALL (     125 calls)
     h_psi:calbec :      0.08s CPU      0.10s WALL (     125 calls)
     vloc_psi     :      4.15s CPU      5.31s WALL (     125 calls)
     add_vuspsi   :      0.01s CPU      0.01s WALL (     125 calls)

     General routines
     calbec       :      0.12s CPU      0.17s WALL (     299 calls)
     fft          :      5.58s CPU      7.29s WALL (     404 calls)
     ffts         :      0.44s CPU      0.66s WALL (      37 calls)
     fftw         :      4.18s CPU      5.47s WALL (     560 calls)
     fftc         :      0.58s CPU      0.81s WALL (     176 calls)
     fftcw        :      0.18s CPU      0.29s WALL (      88 calls)

     Parallel routines
     fft_scatt_xy :      1.46s CPU      1.97s WALL (    1265 calls)
     fft_scatt_yz :      3.80s CPU      5.35s WALL (    1265 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :      0.08s CPU      0.10s WALL (      11 calls)
     vexx         :      0.99s CPU      1.36s WALL (      11 calls)
     matcalc      :      0.04s CPU      0.07s WALL (     158 calls)
     aceupdate    :      0.00s CPU      0.00s WALL (      11 calls)
     vexxace      :      0.04s CPU      0.09s WALL (     126 calls)
     aceinit      :      1.00s CPU      1.37s WALL (      11 calls)

     PWSCF        :    18.62s CPU        23.72s WALL


   This run was terminated on:  22: 6:34  22Jan2018            

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