
     Program PWSCF v.6.1 (svn rev. 13369) starts on  2Mar2017 at 23:48:51 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Serial multi-threaded version, running on    4 processor cores
     Reading input from langevin.in

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         577     293     69                15561     5521     683



     bravais-lattice index     =            8
     lattice parameter (alat)  =       6.0000  a.u.
     unit-cell volume          =     324.0000 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            1
     number of electrons       =         2.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     200.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0 0)
     nstep                     =           10


     celldm(1)=   6.000000  celldm(2)=   1.000000  celldm(3)=   1.500000
     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   1.500000 )  

     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  0.666667 )  


     PseudoPot. # 1 for H  read from file:
     /home/fs395/scratch/QE/espresso/test-suite/..//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
        H              1.00     1.00100     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.4724315   0.4724315   0.9129549  )
         2           H   tau(   2) = (   0.4724315   0.4724315   0.6618169  )

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

     Dense  grid:     7781 G-vectors     FFT dimensions: (  27,  27,  45)

     Smooth grid:     2761 G-vectors     FFT dimensions: (  20,  20,  30)

     Estimated max dynamical RAM per process >       6.39MB

     Initial potential from superposition of free atoms

     starting charge    1.80759, renormalised to    2.00000
     Starting wfc are    2 randomized atomic wfcs +   18 random wfc

     total cpu time spent up to now is        0.1 secs

     per-process dynamical memory:     4.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.2 secs

     total energy              =      -2.47830616 Ry
     Harris-Foulkes estimate   =      -2.59810230 Ry
     estimated scf accuracy    <       0.40152494 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.2 secs

     total energy              =      -2.39240911 Ry
     Harris-Foulkes estimate   =      -2.48324473 Ry
     estimated scf accuracy    <       0.15570422 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.79E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.3 secs

     total energy              =      -2.41848701 Ry
     Harris-Foulkes estimate   =      -2.41460200 Ry
     estimated scf accuracy    <       0.00279673 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.40E-04,  avg # of iterations =  5.0

     total cpu time spent up to now is        0.3 secs

     total energy              =      -2.41287140 Ry
     Harris-Foulkes estimate   =      -2.42245879 Ry
     estimated scf accuracy    <       0.01883856 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.40E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.41483195 Ry
     Harris-Foulkes estimate   =      -2.41486029 Ry
     estimated scf accuracy    <       0.00008138 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.07E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.41482111 Ry
     Harris-Foulkes estimate   =      -2.41488335 Ry
     estimated scf accuracy    <       0.00011825 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.07E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.4 secs

     total energy              =      -2.41483355 Ry
     Harris-Foulkes estimate   =      -2.41483324 Ry
     estimated scf accuracy    <       0.00000154 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.70E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     total energy              =      -2.41483317 Ry
     Harris-Foulkes estimate   =      -2.41483356 Ry
     estimated scf accuracy    <       0.00000115 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.73E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.6135   0.7824   1.0443   6.8396  10.1431  10.1431  11.8810  12.8825
    15.8852  17.7482  17.7482  17.9585  17.9585  18.7675  19.0055  21.9081
    22.5995  24.8714  25.6353  25.6353

     highest occupied, lowest unoccupied level (ev):   -10.6135    0.7824

!    total energy              =      -2.41483354 Ry
     Harris-Foulkes estimate   =      -2.41483332 Ry
     estimated scf accuracy    <          1.2E-09 Ry

     convergence has been achieved in   9 iterations

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

     atom    1 type  1   force =    -0.00000006   -0.00000008    0.00001913
     atom    2 type  1   force =     0.00000006    0.00000008   -0.00001913

     Total force =     0.000027     Total SCF correction =     0.000003

     Over-damped Langevin Dynamics Calculation
     Integration step      =     1.00 a.u.,

     Entering Dynamics:    iteration =     1

 |F|   =    2.7047076744861084E-005
 |CHI| =    3.4974192807008017E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.911786381    0   0   1
H        1.500000000   1.500000000   2.088213619    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        0.6 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.7 secs

     total energy              =      -2.41425391 Ry
     Harris-Foulkes estimate   =      -2.41436340 Ry
     estimated scf accuracy    <       0.00039767 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.99E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.7 secs

     total energy              =      -2.41419994 Ry
     Harris-Foulkes estimate   =      -2.41426255 Ry
     estimated scf accuracy    <       0.00013322 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.66E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     total energy              =      -2.41421594 Ry
     Harris-Foulkes estimate   =      -2.41421540 Ry
     estimated scf accuracy    <       0.00000094 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.71E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        0.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.5070   0.8149   0.8765   6.8318  10.1205  10.1205  11.8576  12.6916
    15.8995  17.6897  17.6897  17.9477  17.9477  18.7324  18.9888  21.8563
    22.5571  24.8374  25.6114  25.6114

     highest occupied, lowest unoccupied level (ev):   -10.5070    0.8149

!    total energy              =      -2.41421614 Ry
     Harris-Foulkes estimate   =      -2.41421594 Ry
     estimated scf accuracy    <          6.6E-09 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.02430100
     atom    2 type  1   force =     0.00000000    0.00000000    0.02430100

     Total force =     0.034367     Total SCF correction =     0.000015

     Entering Dynamics:    iteration =     2

 |F|   =    3.4366797647062394E-002
 |CHI| =    1.3912920532596310E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.904132851    0   0   1
H        1.500000000   1.500000000   2.095867149    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        0.9 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        0.9 secs

     total energy              =      -2.41473632 Ry
     Harris-Foulkes estimate   =      -2.41477268 Ry
     estimated scf accuracy    <       0.00013321 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.66E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =      -2.41471784 Ry
     Harris-Foulkes estimate   =      -2.41473913 Ry
     estimated scf accuracy    <       0.00004494 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.25E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =      -2.41472327 Ry
     Harris-Foulkes estimate   =      -2.41472311 Ry
     estimated scf accuracy    <       0.00000029 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.43E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.5688   0.7959   0.9749   6.8367  10.1335  10.1335  11.8712  12.8023
    15.8915  17.7240  17.7240  17.9536  17.9537  18.7529  18.9983  21.8865
    22.5823  24.8575  25.6253  25.6253

     highest occupied, lowest unoccupied level (ev):   -10.5688    0.7959

!    total energy              =      -2.41472335 Ry
     Harris-Foulkes estimate   =      -2.41472328 Ry
     estimated scf accuracy    <          1.0E-09 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000003   -0.00000003   -0.01058079
     atom    2 type  1   force =     0.00000003    0.00000003    0.01058079

     Total force =     0.014964     Total SCF correction =     0.000023

     Entering Dynamics:    iteration =     3

 |F|   =    1.4963502670145210E-002
 |CHI| =    1.1124427890148839E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.902696328    0   0   1
H        1.500000000   1.500000000   2.097303672    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        1.1 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        1.2 secs

     total energy              =      -2.41477392 Ry
     Harris-Foulkes estimate   =      -2.41477523 Ry
     estimated scf accuracy    <       0.00000478 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.39E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.2 secs

     total energy              =      -2.41477327 Ry
     Harris-Foulkes estimate   =      -2.41477402 Ry
     estimated scf accuracy    <       0.00000161 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.03E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =      -2.41477346 Ry
     Harris-Foulkes estimate   =      -2.41477345 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.35E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.5804   0.7924   0.9933   6.8375  10.1361  10.1361  11.8737  12.8233
    15.8902  17.7304  17.7304  17.9551  17.9551  18.7567  19.0002  21.8922
    22.5868  24.8611  25.6279  25.6279

     highest occupied, lowest unoccupied level (ev):   -10.5804    0.7924

!    total energy              =      -2.41477346 Ry
     Harris-Foulkes estimate   =      -2.41477346 Ry
     estimated scf accuracy    <          7.1E-12 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000001   -0.00000001   -0.00786347
     atom    2 type  1   force =     0.00000001    0.00000001    0.00786347

     Total force =     0.011121     Total SCF correction =     0.000004

     Entering Dynamics:    iteration =     4

 |F|   =    1.1120626985838314E-002
 |CHI| =   0.13925736566619396     

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.846427170    0   0   1
H        1.500000000   1.500000000   2.153572830    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        1.4 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.5 secs

     total energy              =      -2.40247168 Ry
     Harris-Foulkes estimate   =      -2.40479689 Ry
     estimated scf accuracy    <       0.00848442 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.24E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =      -2.40122566 Ry
     Harris-Foulkes estimate   =      -2.40264499 Ry
     estimated scf accuracy    <       0.00288716 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.44E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.5 secs

     total energy              =      -2.40159059 Ry
     Harris-Foulkes estimate   =      -2.40158281 Ry
     estimated scf accuracy    <       0.00001522 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.61E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =      -2.40159082 Ry
     Harris-Foulkes estimate   =      -2.40159245 Ry
     estimated scf accuracy    <       0.00000568 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.84E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -11.0869   0.6462   1.6798   6.8505  10.2437  10.2437  11.9756  13.7100
    15.8168  17.9735  17.9735  18.0058  18.0059  18.9020  19.0714  22.1273
    22.7414  25.0020  25.7317  25.7317

     highest occupied, lowest unoccupied level (ev):   -11.0869    0.6462

!    total energy              =      -2.40159334 Ry
     Harris-Foulkes estimate   =      -2.40159161 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000030    0.00000030    0.15131497
     atom    2 type  1   force =    -0.00000030   -0.00000030   -0.15131497

     Total force =     0.213992     Total SCF correction =     0.000059

     Entering Dynamics:    iteration =     5

 |F|   =   0.21399168829675497     
 |CHI| =    1.6049071513238565E-003

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.925899073    0   0   1
H        1.500000000   1.500000000   2.074100927    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        1.7 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        1.8 secs

     total energy              =      -2.41372364 Ry
     Harris-Foulkes estimate   =      -2.41842662 Ry
     estimated scf accuracy    <       0.01624899 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.12E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     total energy              =      -2.41168774 Ry
     Harris-Foulkes estimate   =      -2.41412591 Ry
     estimated scf accuracy    <       0.00528059 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.64E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =      -2.41231593 Ry
     Harris-Foulkes estimate   =      -2.41228837 Ry
     estimated scf accuracy    <       0.00005548 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.77E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =      -2.41231711 Ry
     Harris-Foulkes estimate   =      -2.41231761 Ry
     estimated scf accuracy    <       0.00000752 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.76E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.9 secs

     total energy              =      -2.41231946 Ry
     Harris-Foulkes estimate   =      -2.41231789 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.73E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.3947   0.6943   0.8497   6.8228  10.0986  10.0986  11.8340  12.4961
    15.9130  17.6269  17.6269  17.9365  17.9366  18.6952  18.9721  21.8027
    22.5095  24.8023  25.5875  25.5875

     highest occupied, lowest unoccupied level (ev):   -10.3947    0.6943

!    total energy              =      -2.41232099 Ry
     Harris-Foulkes estimate   =      -2.41231947 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.04616430
     atom    2 type  1   force =     0.00000000    0.00000000    0.04616430

     Total force =     0.065286     Total SCF correction =     0.000087

     Entering Dynamics:    iteration =     6

 |F|   =    6.5286186083340345E-002
 |CHI| =    6.4140020356836899E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.877469755    0   0   1
H        1.500000000   1.500000000   2.122530245    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        2.1 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.1 secs

     total energy              =      -2.41351683 Ry
     Harris-Foulkes estimate   =      -2.41501510 Ry
     estimated scf accuracy    <       0.00551859 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.76E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =      -2.41271418 Ry
     Harris-Foulkes estimate   =      -2.41362784 Ry
     estimated scf accuracy    <       0.00188303 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.42E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =      -2.41294655 Ry
     Harris-Foulkes estimate   =      -2.41294105 Ry
     estimated scf accuracy    <       0.00000997 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.98E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =      -2.41294738 Ry
     Harris-Foulkes estimate   =      -2.41294732 Ry
     estimated scf accuracy    <       0.00000215 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.07E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.7964   0.7279   1.3097   6.8476  10.1817  10.1817  11.9191  13.2071
    15.8574  17.8415  17.8415  17.9763  17.9763  18.8230  19.0328  21.9949
    22.6619  24.9258  25.6738  25.6738

     highest occupied, lowest unoccupied level (ev):   -10.7964    0.7279

!    total energy              =      -2.41294903 Ry
     Harris-Foulkes estimate   =      -2.41294769 Ry
     estimated scf accuracy    <          9.2E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000023    0.00000023    0.04934826
     atom    2 type  1   force =    -0.00000023   -0.00000023   -0.04934826

     Total force =     0.069789     Total SCF correction =     0.000060

     Entering Dynamics:    iteration =     7

 |F|   =    6.9788978460240486E-002
 |CHI| =   0.12086289536750185     

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.948808787    0   0   1
H        1.500000000   1.500000000   2.051191213    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        2.4 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        2.4 secs

     total energy              =      -2.40807627 Ry
     Harris-Foulkes estimate   =      -2.41130318 Ry
     estimated scf accuracy    <       0.01140004 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.70E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =      -2.40661469 Ry
     Harris-Foulkes estimate   =      -2.40834170 Ry
     estimated scf accuracy    <       0.00376323 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.88E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.5 secs

     total energy              =      -2.40705321 Ry
     Harris-Foulkes estimate   =      -2.40703474 Ry
     estimated scf accuracy    <       0.00003577 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.79E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =      -2.40705470 Ry
     Harris-Foulkes estimate   =      -2.40705411 Ry
     estimated scf accuracy    <       0.00000403 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.02E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =      -2.40705633 Ry
     Harris-Foulkes estimate   =      -2.40705510 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.38E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.2247   0.3932   0.9034   6.8018  10.0643  10.0643  11.7950  12.1976
    15.9333  17.5228  17.5228  17.9177  17.9177  18.6331  18.9421  21.7185
    22.4238  24.7443  25.5481  25.5481

     highest occupied, lowest unoccupied level (ev):   -10.2247    0.3932

!    total energy              =      -2.40705753 Ry
     Harris-Foulkes estimate   =      -2.40705634 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.07406972
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.07406972

     Total force =     0.104750     Total SCF correction =     0.000071

     Entering Dynamics:    iteration =     8

 |F|   =   0.10475040068891349     
 |CHI| =   0.10045823045701396     

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.947202722    0   0   1
H        1.500000000   1.500000000   2.052797278    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        2.7 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is        2.8 secs

     total energy              =      -2.40750230 Ry
     Harris-Foulkes estimate   =      -2.40750361 Ry
     estimated scf accuracy    <       0.00000490 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.45E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.8 secs

     total energy              =      -2.40750162 Ry
     Harris-Foulkes estimate   =      -2.40750240 Ry
     estimated scf accuracy    <       0.00000167 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.37E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     total energy              =      -2.40750181 Ry
     Harris-Foulkes estimate   =      -2.40750181 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.08E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.2366   0.4142   0.8995   6.8032  10.0663  10.0663  11.7972  12.2174
    15.9337  17.5299  17.5299  17.9183  17.9183  18.6371  18.9432  21.7242
    22.4298  24.7481  25.5506  25.5506

     highest occupied, lowest unoccupied level (ev):   -10.2366    0.4142

!    total energy              =      -2.40750181 Ry
     Harris-Foulkes estimate   =      -2.40750181 Ry
     estimated scf accuracy    <          9.1E-12 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000000   -0.00000000   -0.07234225
     atom    2 type  1   force =     0.00000000    0.00000000    0.07234225

     Total force =     0.102307     Total SCF correction =     0.000003

     Entering Dynamics:    iteration =     9

 |F|   =   0.10230739739274608     
 |CHI| =    2.5934106999370571E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.918624998    0   0   1
H        1.500000000   1.500000000   2.081375002    0   0   1



     Writing output data file pwscf.save
     NEW-OLD atomic charge density approx. for the potential

     total cpu time spent up to now is        3.0 secs

     per-process dynamical memory:     4.8 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is        3.0 secs

     total energy              =      -2.41361029 Ry
     Harris-Foulkes estimate   =      -2.41405288 Ry
     estimated scf accuracy    <       0.00164747 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.24E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =      -2.41337544 Ry
     Harris-Foulkes estimate   =      -2.41364306 Ry
     estimated scf accuracy    <       0.00056335 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.82E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.1 secs

     total energy              =      -2.41344265 Ry
     Harris-Foulkes estimate   =      -2.41344073 Ry
     estimated scf accuracy    <       0.00000313 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.56E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =      -2.41344311 Ry
     Harris-Foulkes estimate   =      -2.41344274 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.88E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   342 PWs)   bands (ev):

   -10.4515   0.7888   0.8317   6.8281  10.1099  10.1099  11.8462  12.5961
    15.9065  17.6596  17.6596  17.9414  17.9415  18.7145  18.9804  21.8305
    22.5347  24.8210  25.6001  25.6001

     highest occupied, lowest unoccupied level (ev):   -10.4515    0.7888

!    total energy              =      -2.41344358 Ry
     Harris-Foulkes estimate   =      -2.41344313 Ry
     estimated scf accuracy    <          4.1E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00000012   -0.00000012   -0.03531456
     atom    2 type  1   force =     0.00000012    0.00000012    0.03531456

     Total force =     0.049942     Total SCF correction =     0.000034

     Entering Dynamics:    iteration =    10

 |F|   =    4.9942326870802266E-002
 |CHI| =    1.6909726987041615E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.893609976    0   0   1
H        1.500000000   1.500000000   2.106390024    0   0   1



     The maximum number of steps has been reached.

     End of molecular dynamics calculation

     Writing output data file pwscf.save

     init_run     :      0.12s CPU      0.10s WALL (       1 calls)
     electrons    :      4.01s CPU      2.28s WALL (      10 calls)
     update_pot   :      0.53s CPU      0.47s WALL (       9 calls)
     forces       :      0.27s CPU      0.18s WALL (      10 calls)

     Called by init_run:
     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
     potinit      :      0.05s CPU      0.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :      0.72s CPU      0.62s WALL (      52 calls)
     sum_band     :      0.99s CPU      0.30s WALL (      52 calls)
     v_of_rho     :      1.96s CPU      1.28s WALL (      62 calls)
     newd         :      0.27s CPU      0.07s WALL (      62 calls)
     mix_rho      :      0.08s CPU      0.08s WALL (      52 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.00s WALL (     105 calls)
     regterg      :      0.71s CPU      0.60s WALL (      52 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      52 calls)
     addusdens    :      0.23s CPU      0.06s WALL (      52 calls)

     Called by *egterg:
     h_psi        :      0.48s CPU      0.39s WALL (     128 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     128 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      75 calls)
     rdiaghg      :      0.05s CPU      0.06s WALL (     118 calls)

     Called by h_psi:
     h_psi:pot    :      0.48s CPU      0.39s WALL (     128 calls)
     h_psi:calbec :      0.00s CPU      0.01s WALL (     128 calls)
     vloc_psi     :      0.47s CPU      0.38s WALL (     128 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     128 calls)

     General routines
     calbec       :      0.03s CPU      0.01s WALL (     220 calls)
     fft          :      1.63s CPU      0.72s WALL (     981 calls)
     ffts         :      0.06s CPU      0.03s WALL (     114 calls)
     fftw         :      0.70s CPU      0.39s WALL (    2890 calls)
     interpolate  :      0.37s CPU      0.12s WALL (     114 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)


     PWSCF        :     5.11s CPU         3.26s WALL


   This run was terminated on:  23:48:55   2Mar2017            

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