
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:49:28 

     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

     Parallel version (MPI), running on     2 processors
     R & G space division:  proc/nbgrp/npool/nimage =       2
     Waiting for input...
     Reading input from standard input
     Message from routine read_cards :
     DEPRECATED: no units specified in CELL_PARAMETERS card

     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 Rh.pbe-rrkjus_lb.UPF: wavefunction(s)  4D renormalized
               file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s)  4D 5S renormalized

     gamma-point specific algorithms are used

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


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         605     605    149                32827    32827    4101
     Max         606     606    154                32830    32830    4106
     Sum        1211    1211    303                65657    65657    8207



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.3151  a.u.
     unit-cell volume          =    3880.3908 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =        46.00
     number of Kohn-Sham states=           28
     kinetic-energy cutoff     =      25.0000  Ry
     charge density cutoff     =     100.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA  PW   PBE  PBE ( 1  4  3  4 0 0)

     celldm(1)=  10.315100  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   1.414214   0.000000 )  
               a(3) = (   0.000000   0.000000   2.500000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  0.707107  0.000000 )  
               b(3) = (  0.000000  0.000000  0.400000 )  


     PseudoPot. # 1 for Rh read from file:
     /home/pietro/espresso-svn/pseudo/Rh.pbe-rrkjus_lb.UPF
     MD5 check sum: 3bfcc64d8e7ab8bb9276227604551c72
     Pseudo is Ultrasoft, Zval =  9.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1491 points,  3 beta functions with: 
                l(1) =   1
                l(2) =   2
                l(3) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Rh read from file:
     /home/pietro/espresso-svn/pseudo/Rhs.pbe-rrkjus_lb.UPF
     MD5 check sum: 954e0d0f6abefe0e4771132aa4dc23b1
     Pseudo is Ultrasoft, Zval = 10.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1491 points,  3 beta functions with: 
                l(1) =   1
                l(2) =   2
                l(3) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Rh             9.00     1.00000     Rh( 1.00)
        Rhs           10.00     1.00000     Rh( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Rh  tau(   1) = (   0.2500000   0.3500000   0.5000000  )
         2           Rhs tau(   2) = (   0.0000000   0.0000000   0.2500000  )
         3           Rh  tau(   3) = (   0.2500000   0.3500000   0.0000000  )
         4           Rh  tau(   4) = (   0.0000000   0.0000000  -0.2500000  )
         5           Rh  tau(   5) = (   0.2500000   0.3500000  -0.5000000  )

     number of k points=     1  Marzari-Vanderbilt smearing, width (Ry)=  0.0300
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:    32829 G-vectors     FFT dimensions: (  36,  48,  90)

     Estimated max dynamical RAM per process >      22.27MB

     Estimated total allocated dynamical RAM >      44.54MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.013103

     starting charge   45.94021, renormalised to   46.00000

     negative rho (up, down):  1.312E-02 0.000E+00
     Starting wfc are   30 randomized atomic wfcs

     total cpu time spent up to now is        2.0 secs

     per-process dynamical memory:    45.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.807E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =    -232.63926460 Ry
     Harris-Foulkes estimate   =    -234.56900036 Ry
     estimated scf accuracy    <       4.31669375 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.894E-02 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =    -232.24427912 Ry
     Harris-Foulkes estimate   =    -234.82518683 Ry
     estimated scf accuracy    <      17.64531561 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.956E-02 0.000E+00

     total cpu time spent up to now is        3.6 secs

     total energy              =    -232.88430390 Ry
     Harris-Foulkes estimate   =    -234.32971190 Ry
     estimated scf accuracy    <      13.75704106 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.004E-02 0.000E+00

     total cpu time spent up to now is        4.0 secs

     total energy              =    -232.92684957 Ry
     Harris-Foulkes estimate   =    -234.39922606 Ry
     estimated scf accuracy    <      25.02119882 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.253E-02 0.000E+00

     total cpu time spent up to now is        4.5 secs

     total energy              =    -232.79677897 Ry
     Harris-Foulkes estimate   =    -234.06165695 Ry
     estimated scf accuracy    <      19.40018269 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.260E-02 0.000E+00

     total cpu time spent up to now is        4.9 secs

     total energy              =    -233.66443040 Ry
     Harris-Foulkes estimate   =    -233.73310941 Ry
     estimated scf accuracy    <       5.80132746 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.38E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.385E-02 0.000E+00

     total cpu time spent up to now is        5.3 secs

     total energy              =    -233.62633960 Ry
     Harris-Foulkes estimate   =    -233.68942907 Ry
     estimated scf accuracy    <       3.24234732 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.05E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.623E-02 0.000E+00

     total cpu time spent up to now is        5.8 secs

     total energy              =    -233.46620568 Ry
     Harris-Foulkes estimate   =    -233.64522543 Ry
     estimated scf accuracy    <       2.40066527 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.22E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.830E-02 0.000E+00

     total cpu time spent up to now is        6.3 secs

     total energy              =    -233.52117813 Ry
     Harris-Foulkes estimate   =    -233.55356476 Ry
     estimated scf accuracy    <       1.08085935 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.35E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.928E-02 0.000E+00

     total cpu time spent up to now is        6.8 secs

     total energy              =    -233.50711514 Ry
     Harris-Foulkes estimate   =    -233.55698857 Ry
     estimated scf accuracy    <       1.15638444 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.35E-03,  avg # of iterations =  1.0

     negative rho (up, down):  3.163E-02 0.000E+00

     total cpu time spent up to now is        7.3 secs

     total energy              =    -233.50801632 Ry
     Harris-Foulkes estimate   =    -233.54431221 Ry
     estimated scf accuracy    <       1.49290946 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.35E-03,  avg # of iterations =  1.0

     negative rho (up, down):  3.286E-02 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =    -233.52700398 Ry
     Harris-Foulkes estimate   =    -233.52936378 Ry
     estimated scf accuracy    <       0.10870015 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.36E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.438E-02 0.000E+00

     total cpu time spent up to now is        8.1 secs

     total energy              =    -233.52667911 Ry
     Harris-Foulkes estimate   =    -233.52785148 Ry
     estimated scf accuracy    <       0.03696925 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.04E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.482E-02 0.000E+00

     total cpu time spent up to now is        8.6 secs

     total energy              =    -233.52747409 Ry
     Harris-Foulkes estimate   =    -233.52752839 Ry
     estimated scf accuracy    <       0.00265399 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.77E-06,  avg # of iterations =  6.0

     negative rho (up, down):  3.448E-02 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =    -233.52773779 Ry
     Harris-Foulkes estimate   =    -233.52790968 Ry
     estimated scf accuracy    <       0.00558290 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.77E-06,  avg # of iterations =  1.0

     negative rho (up, down):  3.438E-02 0.000E+00

     total cpu time spent up to now is        9.4 secs

     total energy              =    -233.52785219 Ry
     Harris-Foulkes estimate   =    -233.52783922 Ry
     estimated scf accuracy    <       0.00096364 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.09E-06,  avg # of iterations =  1.0

     negative rho (up, down):  3.425E-02 0.000E+00

     total cpu time spent up to now is        9.8 secs

     total energy              =    -233.52787973 Ry
     Harris-Foulkes estimate   =    -233.52787987 Ry
     estimated scf accuracy    <       0.00009829 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.14E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.419E-02 0.000E+00

     total cpu time spent up to now is       10.2 secs

     total energy              =    -233.52788541 Ry
     Harris-Foulkes estimate   =    -233.52788445 Ry
     estimated scf accuracy    <       0.00004965 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.08E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.414E-02 0.000E+00

     total cpu time spent up to now is       10.6 secs

     total energy              =    -233.52789007 Ry
     Harris-Foulkes estimate   =    -233.52789104 Ry
     estimated scf accuracy    <       0.00001733 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.77E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.411E-02 0.000E+00

     total cpu time spent up to now is       11.1 secs

     total energy              =    -233.52789178 Ry
     Harris-Foulkes estimate   =    -233.52789168 Ry
     estimated scf accuracy    <       0.00001118 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.43E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.412E-02 0.000E+00

     total cpu time spent up to now is       11.5 secs

     total energy              =    -233.52789237 Ry
     Harris-Foulkes estimate   =    -233.52789307 Ry
     estimated scf accuracy    <       0.00002242 Ry

     iteration # 22     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.43E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.410E-02 0.000E+00

     total cpu time spent up to now is       12.0 secs

     total energy              =    -233.52789335 Ry
     Harris-Foulkes estimate   =    -233.52789309 Ry
     estimated scf accuracy    <       0.00000717 Ry

     iteration # 23     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.56E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.413E-02 0.000E+00

     total cpu time spent up to now is       12.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  4104 PWs)   bands (ev):

    -5.1188  -4.8386  -4.7596  -4.5581  -4.0097  -3.9452  -3.8275  -3.8060
    -3.7597  -3.1878  -3.1723  -3.1322  -2.8745  -2.8478  -2.7799  -2.7356
    -2.5380  -2.5125  -2.4777  -2.4152  -2.3812  -2.3138  -2.2783  -2.1864
    -2.1633  -2.0548  -1.9062  -0.8320

     the Fermi energy is    -2.1857 ev

!    total energy              =    -233.52789398 Ry
     Harris-Foulkes estimate   =    -233.52789396 Ry
     estimated scf accuracy    <       0.00000046 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -398.77595227 Ry
     hartree contribution      =     220.90367222 Ry
     xc contribution           =     -41.80144093 Ry
     ewald contribution        =     -13.84654969 Ry
     smearing contrib. (-TS)   =      -0.00762330 Ry

     convergence has been achieved in  23 iterations

     Writing output data file Rh011lay1.save

     init_run     :      1.90s CPU      1.92s WALL (       1 calls)
     electrons    :     10.37s CPU     10.39s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.07s WALL (       1 calls)
     potinit      :      0.47s CPU      0.48s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.93s CPU      3.93s WALL (      23 calls)
     sum_band     :      2.85s CPU      2.85s WALL (      23 calls)
     v_of_rho     :      1.45s CPU      1.45s WALL (      24 calls)
     newd         :      2.18s CPU      2.18s WALL (      24 calls)
     mix_rho      :      0.13s CPU      0.13s WALL (      23 calls)

     Called by c_bands:
     init_us_2    :      0.09s CPU      0.06s WALL (      47 calls)
     regterg      :      3.81s CPU      3.81s WALL (      23 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      23 calls)
     addusdens    :      2.07s CPU      2.07s WALL (      23 calls)

     Called by *egterg:
     h_psi        :      2.47s CPU      2.49s WALL (      55 calls)
     s_psi        :      0.34s CPU      0.32s WALL (      55 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      31 calls)
     rdiaghg      :      0.06s CPU      0.05s WALL (      54 calls)

     Called by h_psi:
     h_psi:pot    :      2.46s CPU      2.47s WALL (      55 calls)
     h_psi:calbec :      0.53s CPU      0.54s WALL (      55 calls)
     vloc_psi     :      1.62s CPU      1.61s WALL (      55 calls)
     add_vuspsi   :      0.31s CPU      0.32s WALL (      55 calls)

     General routines
     calbec       :      0.79s CPU      0.80s WALL (      78 calls)
     fft          :      0.55s CPU      0.59s WALL (     310 calls)
     fftw         :      1.80s CPU      1.78s WALL (    1690 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.58s CPU      0.53s WALL (    2000 calls)

     PWSCF        :    12.38s CPU        12.43s WALL


   This run was terminated on:   9:49:40   8Feb2017            

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