
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:49:15 

     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           Rhs 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)=  0.0300
                       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=   -0.013655

     starting charge   45.94021, renormalised to   46.00000

     negative rho (up, down):  1.367E-02 0.000E+00
     Starting wfc are   30 randomized atomic wfcs

     total cpu time spent up to now is        1.8 secs

     per-process dynamical memory:    45.0 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):  1.896E-02 0.000E+00

     total cpu time spent up to now is        2.3 secs

     total energy              =    -232.28045507 Ry
     Harris-Foulkes estimate   =    -234.59204211 Ry
     estimated scf accuracy    <       5.09009048 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  4.0

     negative rho (up, down):  1.913E-02 0.000E+00

     total cpu time spent up to now is        2.8 secs

     total energy              =    -231.67573480 Ry
     Harris-Foulkes estimate   =    -235.86990326 Ry
     estimated scf accuracy    <      30.56671955 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):  1.985E-02 0.000E+00

     total cpu time spent up to now is        3.2 secs

     total energy              =    -232.97890934 Ry
     Harris-Foulkes estimate   =    -234.26634403 Ry
     estimated scf accuracy    <      12.23222785 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):  2.060E-02 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =    -233.27877180 Ry
     Harris-Foulkes estimate   =    -233.92964050 Ry
     estimated scf accuracy    <       5.83884613 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  2.267E-02 0.000E+00

     total cpu time spent up to now is        4.3 secs

     total energy              =    -232.95409801 Ry
     Harris-Foulkes estimate   =    -233.77396294 Ry
     estimated scf accuracy    <      10.29444325 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  2.330E-02 0.000E+00

     total cpu time spent up to now is        4.8 secs

     total energy              =    -233.58674864 Ry
     Harris-Foulkes estimate   =    -233.84616167 Ry
     estimated scf accuracy    <       8.87697838 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  2.466E-02 0.000E+00

     total cpu time spent up to now is        5.4 secs

     total energy              =    -233.69805208 Ry
     Harris-Foulkes estimate   =    -233.78405296 Ry
     estimated scf accuracy    <       4.47915760 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  9.74E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.613E-02 0.000E+00

     total cpu time spent up to now is        5.9 secs

     total energy              =    -233.61016909 Ry
     Harris-Foulkes estimate   =    -233.72512436 Ry
     estimated scf accuracy    <       2.38798258 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.19E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.897E-02 0.000E+00

     total cpu time spent up to now is        6.5 secs

     total energy              =    -233.51903992 Ry
     Harris-Foulkes estimate   =    -233.62876131 Ry
     estimated scf accuracy    <       1.98690537 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.32E-03,  avg # of iterations =  1.0

     negative rho (up, down):  3.085E-02 0.000E+00

     total cpu time spent up to now is        7.0 secs

     total energy              =    -233.55606570 Ry
     Harris-Foulkes estimate   =    -233.56036871 Ry
     estimated scf accuracy    <       0.04633678 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-04,  avg # of iterations =  3.0

     negative rho (up, down):  3.389E-02 0.000E+00

     total cpu time spent up to now is        7.6 secs

     total energy              =    -233.55135898 Ry
     Harris-Foulkes estimate   =    -233.55885964 Ry
     estimated scf accuracy    <       0.07087232 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.514E-02 0.000E+00

     total cpu time spent up to now is        8.1 secs

     total energy              =    -233.54693678 Ry
     Harris-Foulkes estimate   =    -233.56471325 Ry
     estimated scf accuracy    <       0.65686441 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.01E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.572E-02 0.000E+00

     total cpu time spent up to now is        8.7 secs

     total energy              =    -233.55626868 Ry
     Harris-Foulkes estimate   =    -233.55776198 Ry
     estimated scf accuracy    <       0.02502638 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.44E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.690E-02 0.000E+00

     total cpu time spent up to now is        9.2 secs

     total energy              =    -233.55671497 Ry
     Harris-Foulkes estimate   =    -233.55781254 Ry
     estimated scf accuracy    <       0.02084791 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.53E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.703E-02 0.000E+00

     total cpu time spent up to now is        9.6 secs

     total energy              =    -233.55771356 Ry
     Harris-Foulkes estimate   =    -233.55765948 Ry
     estimated scf accuracy    <       0.00914304 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.99E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.703E-02 0.000E+00

     total cpu time spent up to now is       10.0 secs

     total energy              =    -233.55736630 Ry
     Harris-Foulkes estimate   =    -233.55774642 Ry
     estimated scf accuracy    <       0.01033940 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.99E-05,  avg # of iterations =  1.0

     negative rho (up, down):  3.710E-02 0.000E+00

     total cpu time spent up to now is       10.4 secs

     total energy              =    -233.55760489 Ry
     Harris-Foulkes estimate   =    -233.55762171 Ry
     estimated scf accuracy    <       0.00101294 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.20E-06,  avg # of iterations =  6.0

     negative rho (up, down):  3.684E-02 0.000E+00

     total cpu time spent up to now is       10.8 secs

     total energy              =    -233.55762091 Ry
     Harris-Foulkes estimate   =    -233.55762479 Ry
     estimated scf accuracy    <       0.00014157 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.08E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.685E-02 0.000E+00

     total cpu time spent up to now is       11.3 secs

     total energy              =    -233.55762505 Ry
     Harris-Foulkes estimate   =    -233.55762724 Ry
     estimated scf accuracy    <       0.00002265 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.92E-08,  avg # of iterations =  3.0

     negative rho (up, down):  3.675E-02 0.000E+00

     total cpu time spent up to now is       11.8 secs

     total energy              =    -233.55762575 Ry
     Harris-Foulkes estimate   =    -233.55762980 Ry
     estimated scf accuracy    <       0.00009960 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.92E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.669E-02 0.000E+00

     total cpu time spent up to now is       12.4 secs

     total energy              =    -233.55762869 Ry
     Harris-Foulkes estimate   =    -233.55762859 Ry
     estimated scf accuracy    <       0.00000713 Ry

     iteration # 22     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.55E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.668E-02 0.000E+00

     total cpu time spent up to now is       12.9 secs

     End of self-consistent calculation

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

    -5.0704  -4.7749  -4.7503  -4.4396  -3.9892  -3.8762  -3.8447  -3.7018
    -3.6906  -3.2596  -3.2274  -3.1401  -3.0474  -2.9813  -2.7592  -2.6163
    -2.5885  -2.5331  -2.4514  -2.4078  -2.3379  -2.2738  -2.2263  -2.1865
    -2.1452  -2.0352  -1.8929  -0.8000

     the Fermi energy is    -2.1591 ev

!    total energy              =    -233.55762890 Ry
     Harris-Foulkes estimate   =    -233.55762899 Ry
     estimated scf accuracy    <       0.00000081 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -393.50811930 Ry
     hartree contribution      =     218.29267581 Ry
     xc contribution           =     -41.80478830 Ry
     ewald contribution        =     -16.52166303 Ry
     smearing contrib. (-TS)   =      -0.01573409 Ry

     convergence has been achieved in  22 iterations

     Writing output data file Rh011surf.save

     init_run     :      1.76s CPU      1.76s WALL (       1 calls)
     electrons    :     11.02s CPU     11.08s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.07s WALL (       1 calls)
     potinit      :      0.39s CPU      0.39s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.18s CPU      4.20s WALL (      22 calls)
     sum_band     :      3.01s CPU      3.03s WALL (      22 calls)
     v_of_rho     :      1.52s CPU      1.53s WALL (      23 calls)
     newd         :      2.29s CPU      2.31s WALL (      23 calls)
     mix_rho      :      0.14s CPU      0.14s WALL (      22 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.06s WALL (      45 calls)
     regterg      :      4.05s CPU      4.07s WALL (      22 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      22 calls)
     addusdens    :      2.23s CPU      2.22s WALL (      22 calls)

     Called by *egterg:
     h_psi        :      2.67s CPU      2.67s WALL (      61 calls)
     s_psi        :      0.34s CPU      0.33s WALL (      61 calls)
     g_psi        :      0.01s CPU      0.01s WALL (      38 calls)
     rdiaghg      :      0.06s CPU      0.06s WALL (      60 calls)

     Called by h_psi:
     h_psi:pot    :      2.65s CPU      2.66s WALL (      61 calls)
     h_psi:calbec :      0.56s CPU      0.55s WALL (      61 calls)
     vloc_psi     :      1.76s CPU      1.77s WALL (      61 calls)
     add_vuspsi   :      0.33s CPU      0.33s WALL (      61 calls)

     General routines
     calbec       :      0.79s CPU      0.80s WALL (      83 calls)
     fft          :      0.78s CPU      0.80s WALL (     297 calls)
     fftw         :      1.98s CPU      1.97s WALL (    1640 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.86s CPU      0.88s WALL (    1937 calls)

     PWSCF        :    12.87s CPU        12.94s WALL


   This run was terminated on:   9:49:28   8Feb2017            

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