
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:58:24 

     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         150     150     36                 9855     9855    1208
     Max         153     153     39                 9858     9858    1219
     Sum         303     303     75                19713    19713    2427



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.3151  a.u.
     unit-cell volume          =    1164.1169 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            2
     number of electrons       =        45.00
     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) = (   0.500000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.707107   0.000000 )  
               a(3) = (   0.000000   0.000000   3.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  2.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.414214  0.000000 )  
               b(3) = (  0.000000  0.000000  0.333333 )  


     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)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Rh  tau(   1) = (   0.2500000   0.3500000   0.5000000  )
         2           Rh  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)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:     9857 G-vectors     FFT dimensions: (  18,  24, 100)

     Estimated max dynamical RAM per process >       6.71MB

     Estimated total allocated dynamical RAM >      13.42MB

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.008981

     starting charge   44.94023, renormalised to   45.00000

     negative rho (up, down):  8.993E-03 0.000E+00
     Starting wfc are   30 randomized atomic wfcs

     total cpu time spent up to now is        1.0 secs

     per-process dynamical memory:    17.1 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.019E-02 0.000E+00

     total cpu time spent up to now is        1.1 secs

     total energy              =    -217.17802364 Ry
     Harris-Foulkes estimate   =    -222.22605062 Ry
     estimated scf accuracy    <      10.42090633 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  8.0

     negative rho (up, down):  1.121E-03 0.000E+00

     total cpu time spent up to now is        1.3 secs

     total energy              =    -211.95783236 Ry
     Harris-Foulkes estimate   =    -233.51974148 Ry
     estimated scf accuracy    <     222.34322052 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     negative rho (up, down):  1.175E-03 0.000E+00

     total cpu time spent up to now is        1.4 secs

     total energy              =    -221.57030608 Ry
     Harris-Foulkes estimate   =    -222.36392160 Ry
     estimated scf accuracy    <       9.78829666 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  1.309E-03 0.000E+00

     total cpu time spent up to now is        1.5 secs

     total energy              =    -221.25766357 Ry
     Harris-Foulkes estimate   =    -221.67382240 Ry
     estimated scf accuracy    <       4.08473040 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.08E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.371E-03 0.000E+00

     total cpu time spent up to now is        1.7 secs

     total energy              =    -221.35925074 Ry
     Harris-Foulkes estimate   =    -221.36660481 Ry
     estimated scf accuracy    <       0.67444135 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  6.0

     negative rho (up, down):  1.425E-03 0.000E+00

     total cpu time spent up to now is        1.8 secs

     total energy              =    -221.61196753 Ry
     Harris-Foulkes estimate   =    -221.69510991 Ry
     estimated scf accuracy    <       2.06678132 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.600E-03 0.000E+00

     total cpu time spent up to now is        1.9 secs

     total energy              =    -221.64265827 Ry
     Harris-Foulkes estimate   =    -221.75721590 Ry
     estimated scf accuracy    <       9.34950610 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.551E-03 0.000E+00

     total cpu time spent up to now is        2.0 secs

     total energy              =    -221.55544727 Ry
     Harris-Foulkes estimate   =    -221.84063252 Ry
     estimated scf accuracy    <       9.06973841 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.591E-03 0.000E+00

     total cpu time spent up to now is        2.1 secs

     total energy              =    -221.60007541 Ry
     Harris-Foulkes estimate   =    -221.62802010 Ry
     estimated scf accuracy    <       1.96167500 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  1.610E-03 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =    -221.58444272 Ry
     Harris-Foulkes estimate   =    -221.60707730 Ry
     estimated scf accuracy    <       0.96318353 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.454E-03 0.000E+00

     total cpu time spent up to now is        2.4 secs

     total energy              =    -221.56873937 Ry
     Harris-Foulkes estimate   =    -221.59314257 Ry
     estimated scf accuracy    <       0.31534377 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.01E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.370E-03 0.000E+00

     total cpu time spent up to now is        2.5 secs

     total energy              =    -221.56592948 Ry
     Harris-Foulkes estimate   =    -221.57870771 Ry
     estimated scf accuracy    <       0.16941229 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.76E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.150E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =    -221.56927957 Ry
     Harris-Foulkes estimate   =    -221.57420204 Ry
     estimated scf accuracy    <       0.04745756 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.05E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.302E-02 0.000E+00

     total cpu time spent up to now is        2.7 secs

     total energy              =    -221.56802776 Ry
     Harris-Foulkes estimate   =    -221.57277181 Ry
     estimated scf accuracy    <       0.06220705 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.05E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.422E-02 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =    -221.57084552 Ry
     Harris-Foulkes estimate   =    -221.57118863 Ry
     estimated scf accuracy    <       0.00655274 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.46E-05,  avg # of iterations =  3.0

     negative rho (up, down):  1.458E-02 0.000E+00

     total cpu time spent up to now is        2.9 secs

     total energy              =    -221.57116073 Ry
     Harris-Foulkes estimate   =    -221.57126146 Ry
     estimated scf accuracy    <       0.00255151 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.67E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.477E-02 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =    -221.57120592 Ry
     Harris-Foulkes estimate   =    -221.57122713 Ry
     estimated scf accuracy    <       0.00063122 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.40E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.505E-02 0.000E+00

     total cpu time spent up to now is        3.1 secs

     total energy              =    -221.57120407 Ry
     Harris-Foulkes estimate   =    -221.57122982 Ry
     estimated scf accuracy    <       0.00062291 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.38E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.451E-02 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =    -221.57121100 Ry
     Harris-Foulkes estimate   =    -221.57123201 Ry
     estimated scf accuracy    <       0.00028785 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.40E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.435E-02 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =    -221.57121791 Ry
     Harris-Foulkes estimate   =    -221.57122862 Ry
     estimated scf accuracy    <       0.00016072 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.57E-07,  avg # of iterations =  1.0

     negative rho (up, down):  1.436E-02 0.000E+00

     total cpu time spent up to now is        3.4 secs

     total energy              =    -221.57122432 Ry
     Harris-Foulkes estimate   =    -221.57122493 Ry
     estimated scf accuracy    <       0.00001329 Ry

     iteration # 22     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.95E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.430E-02 0.000E+00

     total cpu time spent up to now is        3.5 secs

     total energy              =    -221.57122493 Ry
     Harris-Foulkes estimate   =    -221.57122501 Ry
     estimated scf accuracy    <       0.00000206 Ry

     iteration # 23     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.58E-09,  avg # of iterations =  2.0

     negative rho (up, down):  1.424E-02 0.000E+00

     total cpu time spent up to now is        3.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1214 PWs)   bands (ev):

    -3.5072  -2.1304  -1.7310  -1.5873  -1.0306  -0.3418  -0.3235  -0.2613
    -0.0917   0.3698   0.4883   0.8826   0.9381   0.9911   1.4184   1.6911
     1.7932   1.9838   2.1284   2.4319   2.5103   2.6835   2.7568   3.0686
     3.5104   3.5321   3.6274   4.2069

     the Fermi energy is     2.8152 ev

!    total energy              =    -221.57122492 Ry
     Harris-Foulkes estimate   =    -221.57122507 Ry
     estimated scf accuracy    <       0.00000058 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =   -1139.18625655 Ry
     hartree contribution      =     596.92768566 Ry
     xc contribution           =     -40.82224290 Ry
     ewald contribution        =     361.50730390 Ry
     smearing contrib. (-TS)   =       0.00228497 Ry

     convergence has been achieved in  23 iterations

     Writing output data file Rh011.save

     init_run     :      0.90s CPU      0.90s WALL (       1 calls)
     electrons    :      2.66s CPU      2.66s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.02s CPU      0.02s WALL (       1 calls)
     potinit      :      0.12s CPU      0.11s WALL (       1 calls)

     Called by electrons:
     c_bands      :      1.12s CPU      1.13s WALL (      23 calls)
     sum_band     :      0.67s CPU      0.67s WALL (      23 calls)
     v_of_rho     :      0.34s CPU      0.34s WALL (      24 calls)
     newd         :      0.53s CPU      0.53s WALL (      24 calls)
     mix_rho      :      0.04s CPU      0.03s WALL (      23 calls)

     Called by c_bands:
     init_us_2    :      0.01s CPU      0.02s WALL (      47 calls)
     regterg      :      1.10s CPU      1.10s WALL (      23 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      23 calls)
     addusdens    :      0.48s CPU      0.48s WALL (      23 calls)

     Called by *egterg:
     h_psi        :      0.64s CPU      0.64s WALL (      69 calls)
     s_psi        :      0.07s CPU      0.07s WALL (      69 calls)
     g_psi        :      0.00s CPU      0.00s WALL (      45 calls)
     rdiaghg      :      0.08s CPU      0.07s WALL (      68 calls)

     Called by h_psi:
     h_psi:pot    :      0.64s CPU      0.64s WALL (      69 calls)
     h_psi:calbec :      0.17s CPU      0.16s WALL (      69 calls)
     vloc_psi     :      0.41s CPU      0.41s WALL (      69 calls)
     add_vuspsi   :      0.05s CPU      0.07s WALL (      69 calls)

     General routines
     calbec       :      0.24s CPU      0.23s WALL (      92 calls)
     fft          :      0.11s CPU      0.12s WALL (     310 calls)
     fftw         :      0.44s CPU      0.46s WALL (    1838 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.06s CPU      0.09s WALL (    2148 calls)

     PWSCF        :     3.64s CPU         3.65s WALL


   This run was terminated on:   9:58:28   8Feb2017            

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