
     Program PWSCF v.6.1 (svn rev. 13369) starts on  2Mar2017 at 23:48:55 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          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_smc.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
     The old energy is:         -2.41483354 Ry
     The new energy is:         -2.41421614 Ry
     The possibility to accept this step is:    0.8487002

     Nervously waiting for the fate ...

     The fate says:      0.3607325
     The new config is accepted
     The current acceptance is :     1.000000

     Entering Dynamics:    iteration =     2

 |F|   =    3.4366797647062394E-002
 |CHI| =    7.9488250593824139E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.928670142    0   0   1
H        1.500000000   1.500000000   2.071329858    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 =  3.0

     total cpu time spent up to now is        0.9 secs

     total energy              =      -2.41187636 Ry
     Harris-Foulkes estimate   =      -2.41204471 Ry
     estimated scf accuracy    <       0.00061538 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.08E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =      -2.41179278 Ry
     Harris-Foulkes estimate   =      -2.41188950 Ry
     estimated scf accuracy    <       0.00020704 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.0 secs

     total energy              =      -2.41181728 Ry
     Harris-Foulkes estimate   =      -2.41181645 Ry
     estimated scf accuracy    <       0.00000145 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.27E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.1 secs

     total energy              =      -2.41181745 Ry
     Harris-Foulkes estimate   =      -2.41181729 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.69E-10,  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):

   -10.3742   0.6577   0.8559   6.8200  10.0938  10.0938  11.8286  12.4582
    15.9164  17.6140  17.6140  17.9337  17.9337  18.6873  18.9673  21.7921
    22.4991  24.7947  25.5822  25.5822

     highest occupied, lowest unoccupied level (ev):   -10.3742    0.6577

!    total energy              =      -2.41181760 Ry
     Harris-Foulkes estimate   =      -2.41181745 Ry
     estimated scf accuracy    <          3.5E-10 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000000    0.00000000   -0.04999548
     atom    2 type  1   force =    -0.00000000   -0.00000000    0.04999548

     Total force =     0.070704     Total SCF correction =     0.000024
     The old energy is:         -2.41421614 Ry
     The new energy is:         -2.41181760 Ry
     The possibility to accept this step is:    0.5962387

     Nervously waiting for the fate ...

     The fate says:      0.9923168
     The new config is not accepted
     The current acceptance is :     0.500000

     Entering Dynamics:    iteration =     3

 |F|   =    3.4366797647062394E-002
 |CHI| =    2.7176833650306580E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.888757690    0   0   1
H        1.500000000   1.500000000   2.111242310    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        1.2 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        1.3 secs

     total energy              =      -2.41480996 Ry
     Harris-Foulkes estimate   =      -2.41579159 Ry
     estimated scf accuracy    <       0.00362008 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.81E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =      -2.41428853 Ry
     Harris-Foulkes estimate   =      -2.41488307 Ry
     estimated scf accuracy    <       0.00123385 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.17E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.3 secs

     total energy              =      -2.41443939 Ry
     Harris-Foulkes estimate   =      -2.41443557 Ry
     estimated scf accuracy    <       0.00000672 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.36E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     total energy              =      -2.41444015 Ry
     Harris-Foulkes estimate   =      -2.41443975 Ry
     estimated scf accuracy    <       0.00000085 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.26E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.4 secs

     End of self-consistent calculation

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

   -10.6974   0.7570   1.1697   6.8441  10.1608  10.1608  11.8988  13.0323
    15.8722  17.7922  17.7922  17.9664  17.9665  18.7936  19.0185  21.9484
    22.6296  24.8972  25.6533  25.6533

     highest occupied, lowest unoccupied level (ev):   -10.6974    0.7570

!    total energy              =      -2.41444120 Ry
     Harris-Foulkes estimate   =      -2.41444028 Ry
     estimated scf accuracy    <          6.8E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000010    0.00000010    0.02143227
     atom    2 type  1   force =    -0.00000010   -0.00000010   -0.02143227

     Total force =     0.030310     Total SCF correction =     0.000051
     The old energy is:         -2.41421614 Ry
     The new energy is:         -2.41444120 Ry
     The possibility to accept this step is:    1.0911907

     Nervously waiting for the fate ...

     The fate says:      0.1354728
     The new config is accepted
     The current acceptance is :     0.666667

     Entering Dynamics:    iteration =     4

 |F|   =    3.0309807641460806E-002
 |CHI| =   0.10898712598887936     

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.940880484    0   0   1
H        1.500000000   1.500000000   2.059119516    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        1.5 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        1.6 secs

     total energy              =      -2.40969858 Ry
     Harris-Foulkes estimate   =      -2.41138115 Ry
     estimated scf accuracy    <       0.00602179 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.01E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.6 secs

     total energy              =      -2.40891055 Ry
     Harris-Foulkes estimate   =      -2.40983441 Ry
     estimated scf accuracy    <       0.00200138 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =      -2.40914514 Ry
     Harris-Foulkes estimate   =      -2.40913598 Ry
     estimated scf accuracy    <       0.00001710 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.55E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =      -2.40914624 Ry
     Harris-Foulkes estimate   =      -2.40914542 Ry
     estimated scf accuracy    <       0.00000124 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.20E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.7 secs

     total energy              =      -2.40914706 Ry
     Harris-Foulkes estimate   =      -2.40914637 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.12E-10,  avg # of iterations =  1.0

     total cpu time spent up to now is        1.8 secs

     End of self-consistent calculation

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

   -10.2825   0.4977   0.8849   6.8095  10.0756  10.0756  11.8081  12.2978
    15.9270  17.5588  17.5588  17.9239  17.9239  18.6545  18.9521  21.7471
    22.4543  24.7641  25.5614  25.5614

     highest occupied, lowest unoccupied level (ev):   -10.2825    0.4977

!    total energy              =      -2.40914773 Ry
     Harris-Foulkes estimate   =      -2.40914706 Ry
     estimated scf accuracy    <          5.0E-10 Ry

     convergence has been achieved in   6 iterations

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

     atom    1 type  1   force =    -0.00000001   -0.00000001   -0.06535342
     atom    2 type  1   force =     0.00000001    0.00000001    0.06535342

     Total force =     0.092424     Total SCF correction =     0.000054
     The old energy is:         -2.41444120 Ry
     The new energy is:         -2.40914773 Ry
     The possibility to accept this step is:    0.2204382

     Nervously waiting for the fate ...

     The fate says:      0.8085039
     The new config is not accepted
     The current acceptance is :     0.500000

     Entering Dynamics:    iteration =     5

 |F|   =    3.0309807641460806E-002
 |CHI| =    8.2274377677988439E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.930884980    0   0   1
H        1.500000000   1.500000000   2.069115020    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        1.9 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        1.9 secs

     total energy              =      -2.41140649 Ry
     Harris-Foulkes estimate   =      -2.41145999 Ry
     estimated scf accuracy    <       0.00019886 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.94E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =      -2.41137867 Ry
     Harris-Foulkes estimate   =      -2.41141051 Ry
     estimated scf accuracy    <       0.00006773 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.39E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.0 secs

     total energy              =      -2.41138667 Ry
     Harris-Foulkes estimate   =      -2.41138642 Ry
     estimated scf accuracy    <       0.00000041 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.1 secs

     End of self-consistent calculation

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

   -10.3576   0.6287   0.8611   6.8183  10.0903  10.0903  11.8248  12.4285
    15.9190  17.6040  17.6040  17.9314  17.9314  18.6813  18.9643  21.7840
    22.4912  24.7893  25.5785  25.5785

     highest occupied, lowest unoccupied level (ev):   -10.3576    0.6287

!    total energy              =      -2.41138678 Ry
     Harris-Foulkes estimate   =      -2.41138667 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000007   -0.00000007   -0.05293866
     atom    2 type  1   force =     0.00000007    0.00000007    0.05293866

     Total force =     0.074867     Total SCF correction =     0.000030
     The old energy is:         -2.41444120 Ry
     The new energy is:         -2.41138678 Ry
     The possibility to accept this step is:    0.4049198

     Nervously waiting for the fate ...

     The fate says:      0.3819880
     The new config is accepted
     The current acceptance is :     0.600000

     Entering Dynamics:    iteration =     6

 |F|   =    7.4866573322913826E-002
 |CHI| =    1.1869018342401335E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.898429840    0   0   1
H        1.500000000   1.500000000   2.101570160    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        2.2 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        2.2 secs

     total energy              =      -2.41506806 Ry
     Harris-Foulkes estimate   =      -2.41569750 Ry
     estimated scf accuracy    <       0.00232409 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.16E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.2 secs

     total energy              =      -2.41473601 Ry
     Harris-Foulkes estimate   =      -2.41511513 Ry
     estimated scf accuracy    <       0.00079152 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.96E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =      -2.41483205 Ry
     Harris-Foulkes estimate   =      -2.41482945 Ry
     estimated scf accuracy    <       0.00000443 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.21E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.3 secs

     total energy              =      -2.41483263 Ry
     Harris-Foulkes estimate   =      -2.41483221 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.4 secs

     End of self-consistent calculation

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

   -10.6154   0.7816   1.0478   6.8399  10.1436  10.1436  11.8816  12.8867
    15.8841  17.7496  17.7496  17.9582  17.9583  18.7682  19.0061  21.9094
    22.6004  24.8725  25.6358  25.6358

     highest occupied, lowest unoccupied level (ev):   -10.6154    0.7816

!    total energy              =      -2.41483329 Ry
     Harris-Foulkes estimate   =      -2.41483268 Ry
     estimated scf accuracy    <          4.8E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00000001   -0.00000001    0.00057778
     atom    2 type  1   force =     0.00000001    0.00000001   -0.00057778

     Total force =     0.000817     Total SCF correction =     0.000041
     The old energy is:         -2.41138678 Ry
     The new energy is:         -2.41483329 Ry
     The possibility to accept this step is:    2.3658379

     Nervously waiting for the fate ...

     The fate says:      0.1624929
     The new config is accepted
     The current acceptance is :     0.666667

     Entering Dynamics:    iteration =     7

 |F|   =    8.1710354276023900E-004
 |CHI| =    6.2386652282084114E-002

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.875391452    0   0   1
H        1.500000000   1.500000000   2.124608548    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        2.5 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        2.5 secs

     total energy              =      -2.41267316 Ry
     Harris-Foulkes estimate   =      -2.41304400 Ry
     estimated scf accuracy    <       0.00134788 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.74E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =      -2.41248327 Ry
     Harris-Foulkes estimate   =      -2.41270176 Ry
     estimated scf accuracy    <       0.00045418 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.27E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.6 secs

     total energy              =      -2.41253942 Ry
     Harris-Foulkes estimate   =      -2.41253787 Ry
     estimated scf accuracy    <       0.00000274 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.37E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     total energy              =      -2.41253975 Ry
     Harris-Foulkes estimate   =      -2.41253949 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.33E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.7 secs

     End of self-consistent calculation

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

   -10.8154   0.7229   1.3348   6.8480  10.1855  10.1855  11.9225  13.2392
    15.8581  17.8501  17.8501  17.9787  17.9788  18.8282  19.0346  22.0032
    22.6676  24.9305  25.6775  25.6775

     highest occupied, lowest unoccupied level (ev):   -10.8154    0.7229

!    total energy              =      -2.41254010 Ry
     Harris-Foulkes estimate   =      -2.41253977 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =     0.00000008    0.00000008    0.05491406
     atom    2 type  1   force =    -0.00000008   -0.00000008   -0.05491406

     Total force =     0.077660     Total SCF correction =     0.000031
     The old energy is:         -2.41483329 Ry
     The new energy is:         -2.41254010 Ry
     The possibility to accept this step is:    0.4824597

     Nervously waiting for the fate ...

     The fate says:      0.2835573
     The new config is accepted
     The current acceptance is :     0.714286

     Entering Dynamics:    iteration =     8

 |F|   =    7.7660211789913738E-002
 |CHI| =    8.3806809574650716E-004

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.904137130    0   0   1
H        1.500000000   1.500000000   2.095862870    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        2.8 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        2.9 secs

     total energy              =      -2.41491477 Ry
     Harris-Foulkes estimate   =      -2.41549547 Ry
     estimated scf accuracy    <       0.00207520 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.04E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is        2.9 secs

     total energy              =      -2.41463911 Ry
     Harris-Foulkes estimate   =      -2.41496190 Ry
     estimated scf accuracy    <       0.00068783 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.44E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =      -2.41472224 Ry
     Harris-Foulkes estimate   =      -2.41471930 Ry
     estimated scf accuracy    <       0.00000541 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.71E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     total energy              =      -2.41472269 Ry
     Harris-Foulkes estimate   =      -2.41472229 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.17E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.0 secs

     End of self-consistent calculation

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

   -10.5688   0.7962   0.9747   6.8364  10.1335  10.1335  11.8711  12.8019
    15.8914  17.7239  17.7239  17.9544  17.9545  18.7528  18.9987  21.8862
    22.5821  24.8569  25.6251  25.6251

     highest occupied, lowest unoccupied level (ev):   -10.5688    0.7962

!    total energy              =      -2.41472317 Ry
     Harris-Foulkes estimate   =      -2.41472271 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     convergence has been achieved in   5 iterations

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

     atom    1 type  1   force =    -0.00000003   -0.00000003   -0.01063881
     atom    2 type  1   force =     0.00000003    0.00000003    0.01063881

     Total force =     0.015046     Total SCF correction =     0.000040
     The old energy is:         -2.41254010 Ry
     The new energy is:         -2.41472317 Ry
     The possibility to accept this step is:    1.9096121

     Nervously waiting for the fate ...

     The fate says:      0.7744407
     The new config is accepted
     The current acceptance is :     0.750000

     Entering Dynamics:    iteration =     9

 |F|   =    1.5045548023759178E-002
 |CHI| =    6.4853007932518421E-003

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.900934015    0   0   1
H        1.500000000   1.500000000   2.099065985    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        3.1 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        3.2 secs

     total energy              =      -2.41481686 Ry
     Harris-Foulkes estimate   =      -2.41482344 Ry
     estimated scf accuracy    <       0.00002399 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.20E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.2 secs

     total energy              =      -2.41481356 Ry
     Harris-Foulkes estimate   =      -2.41481738 Ry
     estimated scf accuracy    <       0.00000807 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.03E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     total energy              =      -2.41481453 Ry
     Harris-Foulkes estimate   =      -2.41481450 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.64E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is        3.3 secs

     End of self-consistent calculation

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

   -10.5950   0.7880   1.0157   6.8384  10.1391  10.1391  11.8768  12.8492
    15.8882  17.7382  17.7382  17.9565  17.9565  18.7614  19.0024  21.8992
    22.5924  24.8656  25.6311  25.6311

     highest occupied, lowest unoccupied level (ev):   -10.5950    0.7880

!    total energy              =      -2.41481455 Ry
     Harris-Foulkes estimate   =      -2.41481453 Ry
     estimated scf accuracy    <          5.8E-11 Ry

     convergence has been achieved in   4 iterations

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

     atom    1 type  1   force =    -0.00000002   -0.00000002   -0.00445257
     atom    2 type  1   force =     0.00000002    0.00000002    0.00445257

     Total force =     0.006297     Total SCF correction =     0.000009
     The old energy is:         -2.41472317 Ry
     The new energy is:         -2.41481455 Ry
     The possibility to accept this step is:    1.0248833

     Nervously waiting for the fate ...

     The fate says:      0.9059375
     The new config is accepted
     The current acceptance is :     0.777778

     Entering Dynamics:    iteration =    10

 |F|   =    6.2968840623603460E-003
 |CHI| =    7.0972646712192441E-003

ATOMIC_POSITIONS (angstrom)
H        1.500000000   1.500000000   2.901233505    0   0   1
H        1.500000000   1.500000000   2.098766495    0   0   1



     The maximum number of steps has been reached.

     End of molecular dynamics calculation

     Writing output data file pwscf.save

     init_run     :      0.13s CPU      0.11s WALL (       1 calls)
     electrons    :      4.11s CPU      2.36s WALL (      10 calls)
     update_pot   :      0.53s CPU      0.49s WALL (       9 calls)
     forces       :      0.26s CPU      0.19s 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      :      0.70s CPU      0.64s WALL (      52 calls)
     sum_band     :      1.03s CPU      0.31s WALL (      52 calls)
     v_of_rho     :      2.00s CPU      1.31s WALL (      62 calls)
     newd         :      0.28s 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      :      0.68s CPU      0.60s WALL (      52 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      52 calls)
     addusdens    :      0.24s CPU      0.06s WALL (      52 calls)

     Called by *egterg:
     h_psi        :      0.46s CPU      0.39s WALL (     129 calls)
     s_psi        :      0.00s CPU      0.00s WALL (     129 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      76 calls)
     rdiaghg      :      0.06s CPU      0.06s WALL (     119 calls)

     Called by h_psi:
     h_psi:pot    :      0.45s CPU      0.39s WALL (     129 calls)
     h_psi:calbec :      0.01s CPU      0.01s WALL (     129 calls)
     vloc_psi     :      0.45s CPU      0.38s WALL (     129 calls)
     add_vuspsi   :      0.00s CPU      0.00s WALL (     129 calls)

     General routines
     calbec       :      0.03s CPU      0.01s WALL (     221 calls)
     fft          :      1.66s CPU      0.74s WALL (     981 calls)
     ffts         :      0.07s CPU      0.03s WALL (     114 calls)
     fftw         :      0.67s CPU      0.40s WALL (    2884 calls)
     interpolate  :      0.38s CPU      0.13s WALL (     114 calls)
     davcio       :      0.00s CPU      0.00s WALL (      10 calls)


     PWSCF        :     5.23s CPU         3.37s WALL


   This run was terminated on:  23:48:58   2Mar2017            

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