### Running on host: pars22

     Program PWSCF v.6.4.1 starts on 21Apr2021 at  1:34:19 

     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    16 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      16
     Reading input from relax.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
     Message from routine read_upf::
     Pseudo file O.pbe-n-kjpaw_psl.1.0.0.UPF has been fixed on the fly.
To avoid this message in the future, permanently fix 
 your pseudo files following these instructions: 
https://gitlab.com/QEF/q-e/blob/master/upftools/how_to_fix_upf.md
               file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1995     797    197               268715    68030    8490
     Max        1998     802    202               268726    68036    8496
     Sum       31949   12785   3189              4299501  1088527  135883
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      28.3459  a.u.
     unit-cell volume          =   22775.6292 (a.u.)^3
     number of atoms/cell      =            3
     number of atomic types    =            2
     number of electrons       =         8.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     500.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
     nstep                     =          250

     Assuming isolated system, Martyna-Tuckerman method


     celldm(1)=  28.345892  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:
     /net/terrace/home/matic/pw/pseudo/O.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 381c433af9336e36536ca0a7928a2749
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso v.5.3.0 svn rev. 11974
     Shape of augmentation charge: PSQ
     Using radial grid of 1095 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 H  read from file:
     /net/terrace/home/matic/pw/pseudo/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        O              6.00    15.99940     O ( 1.00)
        H              1.00     1.00794     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           O   tau(   1) = (   0.0701411   0.0025361  -0.0046041  )
         2           H   tau(   2) = (   0.0509929   0.0010559  -0.0666840  )
         3           H   tau(   3) = (   0.1350533   0.0023620  -0.0072665  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0000
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:  2149751 G-vectors     FFT dimensions: ( 216, 216, 216)

     Smooth grid:   544264 G-vectors     FFT dimensions: ( 128, 128, 128)

     Estimated max dynamical RAM per process >     213.51 MB

     Estimated total dynamical RAM >       3.34 GB

     Initial potential from superposition of free atoms

     starting charge    7.80759, renormalised to    8.00000

     negative rho (up, down):  2.211E-03 0.000E+00
     Starting wfcs are    6 randomized atomic wfcs +    2 random wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        6.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  1.977E-03 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =     -44.06115419 Ry
     Harris-Foulkes estimate   =     -44.34376516 Ry
     estimated scf accuracy    <       0.65651755 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.21E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.735E-03 0.000E+00

     total cpu time spent up to now is       13.5 secs

     total energy              =     -44.00163293 Ry
     Harris-Foulkes estimate   =     -44.10740992 Ry
     estimated scf accuracy    <       0.18653490 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.33E-03,  avg # of iterations =  7.0

     negative rho (up, down):  1.869E-03 0.000E+00

     total cpu time spent up to now is       16.9 secs

     total energy              =     -44.02419384 Ry
     Harris-Foulkes estimate   =     -44.05804435 Ry
     estimated scf accuracy    <       0.06668579 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.34E-04,  avg # of iterations =  5.0

     negative rho (up, down):  2.032E-03 0.000E+00

     total cpu time spent up to now is       20.2 secs

     total energy              =     -44.00555221 Ry
     Harris-Foulkes estimate   =     -44.07705256 Ry
     estimated scf accuracy    <       0.12296463 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  8.34E-04,  avg # of iterations =  3.0

     negative rho (up, down):  1.819E-03 0.000E+00

     total cpu time spent up to now is       23.5 secs

     total energy              =     -44.03658956 Ry
     Harris-Foulkes estimate   =     -44.03689918 Ry
     estimated scf accuracy    <       0.00493466 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  6.17E-05,  avg # of iterations =  7.0

     negative rho (up, down):  2.012E-03 0.000E+00

     total cpu time spent up to now is       27.1 secs

     total energy              =     -44.03535405 Ry
     Harris-Foulkes estimate   =     -44.03679266 Ry
     estimated scf accuracy    <       0.00425808 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.32E-05,  avg # of iterations =  5.0

     negative rho (up, down):  2.048E-03 0.000E+00

     total cpu time spent up to now is       30.4 secs

     total energy              =     -44.03491931 Ry
     Harris-Foulkes estimate   =     -44.03557876 Ry
     estimated scf accuracy    <       0.00123828 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.55E-05,  avg # of iterations =  6.0

     negative rho (up, down):  2.022E-03 0.000E+00

     total cpu time spent up to now is       33.8 secs

     total energy              =     -44.03546187 Ry
     Harris-Foulkes estimate   =     -44.03561345 Ry
     estimated scf accuracy    <       0.00044742 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.59E-06,  avg # of iterations =  4.0

     negative rho (up, down):  2.086E-03 0.000E+00

     total cpu time spent up to now is       37.2 secs

     total energy              =     -44.03544653 Ry
     Harris-Foulkes estimate   =     -44.03549193 Ry
     estimated scf accuracy    <       0.00016449 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.06E-06,  avg # of iterations = 15.0

     negative rho (up, down):  2.081E-03 0.000E+00

     total cpu time spent up to now is       40.8 secs

     total energy              =     -44.03548100 Ry
     Harris-Foulkes estimate   =     -44.03548569 Ry
     estimated scf accuracy    <       0.00003353 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  4.19E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.154E-03 0.000E+00

     total cpu time spent up to now is       44.1 secs

     total energy              =     -44.03548006 Ry
     Harris-Foulkes estimate   =     -44.03548277 Ry
     estimated scf accuracy    <       0.00002024 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.53E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.203E-03 0.000E+00

     total cpu time spent up to now is       47.3 secs

     total energy              =     -44.03548459 Ry
     Harris-Foulkes estimate   =     -44.03548118 Ry
     estimated scf accuracy    <       0.00000794 Ry

     iteration # 13     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.93E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.189E-03 0.000E+00

     total cpu time spent up to now is       50.7 secs

     total energy              =     -44.03548309 Ry
     Harris-Foulkes estimate   =     -44.03549347 Ry
     estimated scf accuracy    <       0.00004843 Ry

     iteration # 14     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.93E-08,  avg # of iterations =  1.0

     negative rho (up, down):  2.202E-03 0.000E+00

     total cpu time spent up to now is       54.0 secs

     total energy              =     -44.03547501 Ry
     Harris-Foulkes estimate   =     -44.03548371 Ry
     estimated scf accuracy    <       0.00002765 Ry

     iteration # 15     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.93E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.206E-03 0.000E+00

     total cpu time spent up to now is       57.3 secs

     total energy              =     -44.03548183 Ry
     Harris-Foulkes estimate   =     -44.03548041 Ry
     estimated scf accuracy    <       0.00000058 Ry

     iteration # 16     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  4.0

     negative rho (up, down):  2.230E-03 0.000E+00

     total cpu time spent up to now is       60.7 secs

     total energy              =     -44.03548064 Ry
     Harris-Foulkes estimate   =     -44.03548307 Ry
     estimated scf accuracy    <       0.00001025 Ry

     iteration # 17     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  3.0

     negative rho (up, down):  2.233E-03 0.000E+00

     total cpu time spent up to now is       64.1 secs

     total energy              =     -44.03548070 Ry
     Harris-Foulkes estimate   =     -44.03548107 Ry
     estimated scf accuracy    <       0.00000276 Ry

     iteration # 18     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  1.0

     negative rho (up, down):  2.240E-03 0.000E+00

     total cpu time spent up to now is       67.3 secs

     total energy              =     -44.03548046 Ry
     Harris-Foulkes estimate   =     -44.03548071 Ry
     estimated scf accuracy    <       0.00000197 Ry

     iteration # 19     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.235E-03 0.000E+00

     total cpu time spent up to now is       70.6 secs

     total energy              =     -44.03548038 Ry
     Harris-Foulkes estimate   =     -44.03548053 Ry
     estimated scf accuracy    <       0.00000081 Ry

     iteration # 20     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  1.0

     negative rho (up, down):  2.237E-03 0.000E+00

     total cpu time spent up to now is       73.9 secs

     total energy              =     -44.03548031 Ry
     Harris-Foulkes estimate   =     -44.03548039 Ry
     estimated scf accuracy    <       0.00000048 Ry

     iteration # 21     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.96E-09,  avg # of iterations =  1.0

     negative rho (up, down):  2.241E-03 0.000E+00

     total cpu time spent up to now is       77.1 secs

     total energy              =     -44.03548028 Ry
     Harris-Foulkes estimate   =     -44.03548033 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 22     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.33E-09,  avg # of iterations =  1.0

     negative rho (up, down):  2.244E-03 0.000E+00

     total cpu time spent up to now is       80.4 secs

     total energy              =     -44.03548023 Ry
     Harris-Foulkes estimate   =     -44.03548029 Ry
     estimated scf accuracy    <       0.00000014 Ry

     iteration # 23     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.77E-09,  avg # of iterations =  3.0

     negative rho (up, down):  2.239E-03 0.000E+00

     total cpu time spent up to now is       83.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -25.2535 -13.0752  -9.2817  -7.2213  -1.0095  -0.0466   0.2478   0.3948

     the Fermi energy is    -6.0173 ev

!    total energy              =     -44.03548029 Ry
     Harris-Foulkes estimate   =     -44.03548033 Ry
     estimated scf accuracy    <       0.00000005 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -81.94011623 Ry
     hartree contribution      =      42.61704217 Ry
     xc contribution           =      -8.84182914 Ry
     ewald contribution        =      13.71630197 Ry
     one-center paw contrib.   =      -9.58687907 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  23 iterations

     negative rho (up, down):  2.239E-03 0.000E+00

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

     atom    1 type  1   force =     0.00212618   -0.00009007   -0.00358996
     atom    2 type  2   force =     0.00312122    0.00011417    0.00491709
     atom    3 type  2   force =    -0.00524740   -0.00002410   -0.00132713

     Total force =     0.008980     Total SCF correction =     0.000157

     BFGS Geometry Optimization

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

     energy   new            =     -44.0354802893 Ry

     new trust radius        =       0.0058251915 bohr
     new conv_thr            =       0.0000001000 Ry


ATOMIC_POSITIONS (angstrom)
O        1.053241416   0.037993409  -0.070961420
H        0.766545473   0.015899242  -0.997657561
H        2.023023111   0.035417350  -0.109700019



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  2.379E-03 0.000E+00

     total cpu time spent up to now is       91.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.328E-03 0.000E+00

     total cpu time spent up to now is       94.8 secs

     total energy              =     -44.03548997 Ry
     Harris-Foulkes estimate   =     -44.03574181 Ry
     estimated scf accuracy    <       0.00007379 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  9.22E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.274E-03 0.000E+00

     total cpu time spent up to now is       98.0 secs

     total energy              =     -44.03548303 Ry
     Harris-Foulkes estimate   =     -44.03549401 Ry
     estimated scf accuracy    <       0.00001783 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.23E-07,  avg # of iterations =  4.0

     negative rho (up, down):  2.269E-03 0.000E+00

     total cpu time spent up to now is      101.3 secs

     total energy              =     -44.03550829 Ry
     Harris-Foulkes estimate   =     -44.03550605 Ry
     estimated scf accuracy    <       0.00002860 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.23E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.258E-03 0.000E+00

     total cpu time spent up to now is      104.6 secs

     total energy              =     -44.03550743 Ry
     Harris-Foulkes estimate   =     -44.03550857 Ry
     estimated scf accuracy    <       0.00003433 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.23E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.247E-03 0.000E+00

     total cpu time spent up to now is      107.9 secs

     total energy              =     -44.03549108 Ry
     Harris-Foulkes estimate   =     -44.03550756 Ry
     estimated scf accuracy    <       0.00003126 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.23E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.248E-03 0.000E+00

     total cpu time spent up to now is      111.3 secs

     total energy              =     -44.03549670 Ry
     Harris-Foulkes estimate   =     -44.03549673 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  4.0

     negative rho (up, down):  2.248E-03 0.000E+00

     total cpu time spent up to now is      114.7 secs

     total energy              =     -44.03549864 Ry
     Harris-Foulkes estimate   =     -44.03549853 Ry
     estimated scf accuracy    <       0.00000225 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  1.0

     negative rho (up, down):  2.248E-03 0.000E+00

     total cpu time spent up to now is      118.1 secs

     total energy              =     -44.03549862 Ry
     Harris-Foulkes estimate   =     -44.03549867 Ry
     estimated scf accuracy    <       0.00000255 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  1.0

     negative rho (up, down):  2.245E-03 0.000E+00

     total cpu time spent up to now is      121.4 secs

     total energy              =     -44.03549758 Ry
     Harris-Foulkes estimate   =     -44.03549863 Ry
     estimated scf accuracy    <       0.00000230 Ry

     iteration # 10     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.246E-03 0.000E+00

     total cpu time spent up to now is      124.9 secs

     total energy              =     -44.03549737 Ry
     Harris-Foulkes estimate   =     -44.03549869 Ry
     estimated scf accuracy    <       0.00000173 Ry

     iteration # 11     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  4.0

     negative rho (up, down):  2.245E-03 0.000E+00

     total cpu time spent up to now is      128.4 secs

     total energy              =     -44.03549768 Ry
     Harris-Foulkes estimate   =     -44.03549884 Ry
     estimated scf accuracy    <       0.00000303 Ry

     iteration # 12     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-08,  avg # of iterations =  3.0

     negative rho (up, down):  2.244E-03 0.000E+00

     total cpu time spent up to now is      131.9 secs

     total energy              =     -44.03549804 Ry
     Harris-Foulkes estimate   =     -44.03549805 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 13     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.86E-09,  avg # of iterations =  5.0

     negative rho (up, down):  2.243E-03 0.000E+00

     total cpu time spent up to now is      135.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -25.2969 -13.1182  -9.2812  -7.2281  -0.9971  -0.0453   0.2510   0.3944

     the Fermi energy is    -6.0284 ev

!    total energy              =     -44.03549816 Ry
     Harris-Foulkes estimate   =     -44.03549818 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -82.03630109 Ry
     hartree contribution      =      42.66162938 Ry
     xc contribution           =      -8.84923006 Ry
     ewald contribution        =      13.77519538 Ry
     one-center paw contrib.   =      -9.58679176 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in  13 iterations

     negative rho (up, down):  2.243E-03 0.000E+00

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

     atom    1 type  1   force =    -0.00260855    0.00011138    0.00443167
     atom    2 type  2   force =     0.00037924   -0.00007509   -0.00307489
     atom    3 type  2   force =     0.00222931   -0.00003629   -0.00135678

     Total force =     0.006548     Total SCF correction =     0.000078

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

     energy   old            =     -44.0354802893 Ry
     energy   new            =     -44.0354981588 Ry

     CASE: energy  _new < energy  _old

     new trust radius        =       0.0029238245 bohr
     new conv_thr            =       0.0000000010 Ry


ATOMIC_POSITIONS (angstrom)
O        1.052457204   0.038026928  -0.069628085
H        0.766820234   0.015879148  -0.998468993
H        2.023532562   0.035403924  -0.110221921



     Writing output data file pwscf.save/
     Message from routine punch:
     wavefunctions written to file
     NEW-OLD atomic charge density approx. for the potential

     negative rho (up, down):  2.241E-03 0.000E+00

     total cpu time spent up to now is      142.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     negative rho (up, down):  2.239E-03 0.000E+00

     total cpu time spent up to now is      146.4 secs

     total energy              =     -44.03550927 Ry
     Harris-Foulkes estimate   =     -44.03537668 Ry
     estimated scf accuracy    <       0.00001008 Ry

     iteration #  2     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  1.26E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.239E-03 0.000E+00

     total cpu time spent up to now is      149.7 secs

     total energy              =     -44.03551179 Ry
     Harris-Foulkes estimate   =     -44.03551191 Ry
     estimated scf accuracy    <       0.00000058 Ry

     iteration #  3     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  7.20E-09,  avg # of iterations =  4.0

     negative rho (up, down):  2.240E-03 0.000E+00

     total cpu time spent up to now is      153.0 secs

     total energy              =     -44.03551202 Ry
     Harris-Foulkes estimate   =     -44.03551210 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration #  4     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  3.08E-09,  avg # of iterations =  2.0

     negative rho (up, down):  2.242E-03 0.000E+00

     total cpu time spent up to now is      156.3 secs

     total energy              =     -44.03551204 Ry
     Harris-Foulkes estimate   =     -44.03551205 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.16E-10,  avg # of iterations =  4.0

     negative rho (up, down):  2.241E-03 0.000E+00

     total cpu time spent up to now is      159.7 secs

     total energy              =     -44.03551206 Ry
     Harris-Foulkes estimate   =     -44.03551207 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  6     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  5.16E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.242E-03 0.000E+00

     total cpu time spent up to now is      163.1 secs

     total energy              =     -44.03551205 Ry
     Harris-Foulkes estimate   =     -44.03551207 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  7     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  3.0

     negative rho (up, down):  2.242E-03 0.000E+00

     total cpu time spent up to now is      166.5 secs

     total energy              =     -44.03551206 Ry
     Harris-Foulkes estimate   =     -44.03551207 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  8     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.82E-10,  avg # of iterations =  1.0

     negative rho (up, down):  2.242E-03 0.000E+00

     total cpu time spent up to now is      169.9 secs

     total energy              =     -44.03551206 Ry
     Harris-Foulkes estimate   =     -44.03551206 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  9     ecut=    50.00 Ry     beta= 0.30
     Davidson diagonalization with overlap
     ethr =  2.55E-10,  avg # of iterations =  3.0

     negative rho (up, down):  2.242E-03 0.000E+00

     total cpu time spent up to now is      173.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 67942 PWs)   bands (ev):

   -25.2840 -13.0947  -9.2896  -7.2266  -1.0023  -0.0459   0.2497   0.3941

     the Fermi energy is    -6.0255 ev

!    total energy              =     -44.03551206 Ry
     Harris-Foulkes estimate   =     -44.03551206 Ry
     estimated scf accuracy    <          5.6E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -82.00154777 Ry
     hartree contribution      =      42.64528286 Ry
     xc contribution           =      -8.84651739 Ry
     ewald contribution        =      13.75411997 Ry
     one-center paw contrib.   =      -9.58684973 Ry
     smearing contrib. (-TS)   =       0.00000000 Ry

     convergence has been achieved in   9 iterations

     negative rho (up, down):  2.242E-03 0.000E+00

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

     atom    1 type  1   force =    -0.00076981    0.00002158    0.00083751
     atom    2 type  2   force =     0.00095597   -0.00000026    0.00005285
     atom    3 type  2   force =    -0.00018617   -0.00002131   -0.00089037

     Total force =     0.001743     Total SCF correction =     0.000032

     bfgs converged in   3 scf cycles and   2 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03 Ry/Bohr)

     End of BFGS Geometry Optimization

     Final energy   =     -44.0355120641 Ry
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
O        1.052457204   0.038026928  -0.069628085
H        0.766820234   0.015879148  -0.998468993
H        2.023532562   0.035403924  -0.110221921
End final coordinates



     Writing output data file pwscf.save/
 
     init_run     :      5.45s CPU      5.82s WALL (       1 calls)
     electrons    :    133.13s CPU    151.85s WALL (       3 calls)
     update_pot   :      5.84s CPU      6.12s WALL (       2 calls)
     forces       :      8.88s CPU      9.58s WALL (       3 calls)

     Called by init_run:
     wfcinit      :      0.10s CPU      0.10s WALL (       1 calls)
     potinit      :      1.70s CPU      1.81s WALL (       1 calls)
     hinit0       :      1.63s CPU      1.70s WALL (       1 calls)

     Called by electrons:
     c_bands      :     12.92s CPU     13.33s WALL (      45 calls)
     sum_band     :     25.64s CPU     31.69s WALL (      45 calls)
     v_of_rho     :     58.89s CPU     64.66s WALL (      48 calls)
     newd         :     20.98s CPU     26.66s WALL (      48 calls)
     PAW_pot      :      1.06s CPU      1.24s WALL (      50 calls)
     mix_rho      :     10.32s CPU     10.78s WALL (      45 calls)

     Called by c_bands:
     init_us_2    :      0.21s CPU      0.21s WALL (      93 calls)
     regterg      :     12.67s CPU     13.06s WALL (      45 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      47 calls)
     addusdens    :     16.32s CPU     22.03s WALL (      45 calls)

     Called by *egterg:
     h_psi        :     11.52s CPU     11.89s WALL (     187 calls)
     s_psi        :      0.06s CPU      0.08s WALL (     187 calls)
     g_psi        :      0.02s CPU      0.04s WALL (     141 calls)
     rdiaghg      :      0.29s CPU      0.26s WALL (     184 calls)

     Called by h_psi:
     h_psi:pot    :     11.49s CPU     11.86s WALL (     187 calls)
     h_psi:calbec :      0.12s CPU      0.15s WALL (     187 calls)
     vloc_psi     :     11.29s CPU     11.63s WALL (     187 calls)
     add_vuspsi   :      0.07s CPU      0.07s WALL (     187 calls)

     General routines
     calbec       :      0.19s CPU      0.21s WALL (     246 calls)
     fft          :     65.17s CPU     70.09s WALL (     554 calls)
     ffts         :      1.74s CPU      1.84s WALL (      93 calls)
     fftw         :      8.76s CPU      9.15s WALL (    1202 calls)
     interpolate  :      5.59s CPU      5.97s WALL (      48 calls)
     davcio       :      0.00s CPU      0.01s WALL (       2 calls)
 
     Parallel routines
     fft_scatt_xy :     10.24s CPU     10.34s WALL (    1849 calls)
     fft_scatt_yz :     29.06s CPU     33.35s WALL (    1849 calls)
 
     PWSCF        :   2m35.83s CPU   2m56.97s WALL

 
   This run was terminated on:   1:37:16  21Apr2021            

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