
     Program PWSCF v.6.0 (svn rev. 13286) starts on  8Feb2017 at  9:49: 4 

     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)

      2 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           Rhs 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=   -0.012822

     starting charge   45.94021, renormalised to   46.00000

     negative rho (up, down):  1.284E-02 0.000E+00
     Starting wfc are   30 randomized atomic wfcs

     total cpu time spent up to now is        1.7 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):  1.772E-02 0.000E+00

     total cpu time spent up to now is        2.2 secs

     total energy              =    -232.89488951 Ry
     Harris-Foulkes estimate   =    -234.53807969 Ry
     estimated scf accuracy    <       3.74171320 Ry

     iteration #  2     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.13E-03,  avg # of iterations =  2.0

     negative rho (up, down):  1.888E-02 0.000E+00

     total cpu time spent up to now is        2.6 secs

     total energy              =    -232.76111219 Ry
     Harris-Foulkes estimate   =    -234.20135883 Ry
     estimated scf accuracy    <       7.30137919 Ry

     iteration #  3     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.13E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.134E-02 0.000E+00

     total cpu time spent up to now is        3.0 secs

     total energy              =    -233.22003759 Ry
     Harris-Foulkes estimate   =    -233.90452998 Ry
     estimated scf accuracy    <       5.91993537 Ry

     iteration #  4     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.13E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.340E-02 0.000E+00

     total cpu time spent up to now is        3.3 secs

     total energy              =    -233.43145649 Ry
     Harris-Foulkes estimate   =    -233.55739929 Ry
     estimated scf accuracy    <       1.61223309 Ry

     iteration #  5     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.50E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.380E-02 0.000E+00

     total cpu time spent up to now is        3.7 secs

     total energy              =    -233.50028442 Ry
     Harris-Foulkes estimate   =    -233.53000938 Ry
     estimated scf accuracy    <       1.03953891 Ry

     iteration #  6     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.504E-02 0.000E+00

     total cpu time spent up to now is        4.1 secs

     total energy              =    -233.48410010 Ry
     Harris-Foulkes estimate   =    -233.53836582 Ry
     estimated scf accuracy    <       2.44922198 Ry

     iteration #  7     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.26E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.703E-02 0.000E+00

     total cpu time spent up to now is        4.5 secs

     total energy              =    -233.48644460 Ry
     Harris-Foulkes estimate   =    -233.50980250 Ry
     estimated scf accuracy    <       0.16198389 Ry

     iteration #  8     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.52E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.815E-02 0.000E+00

     total cpu time spent up to now is        4.8 secs

     total energy              =    -233.49859652 Ry
     Harris-Foulkes estimate   =    -233.55562714 Ry
     estimated scf accuracy    <       3.61591690 Ry

     iteration #  9     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.52E-04,  avg # of iterations =  1.0

     negative rho (up, down):  2.979E-02 0.000E+00

     total cpu time spent up to now is        5.2 secs

     total energy              =    -233.44049946 Ry
     Harris-Foulkes estimate   =    -233.53963686 Ry
     estimated scf accuracy    <       1.82154266 Ry

     iteration # 10     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.52E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.271E-02 0.000E+00

     total cpu time spent up to now is        5.6 secs

     total energy              =    -233.50166306 Ry
     Harris-Foulkes estimate   =    -233.51244864 Ry
     estimated scf accuracy    <       0.53286139 Ry

     iteration # 11     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.52E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.420E-02 0.000E+00

     total cpu time spent up to now is        6.0 secs

     total energy              =    -233.49868565 Ry
     Harris-Foulkes estimate   =    -233.50476700 Ry
     estimated scf accuracy    <       0.12580325 Ry

     iteration # 12     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.73E-04,  avg # of iterations =  1.0

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

     total cpu time spent up to now is        6.5 secs

     total energy              =    -233.50220667 Ry
     Harris-Foulkes estimate   =    -233.50354407 Ry
     estimated scf accuracy    <       0.03734685 Ry

     iteration # 13     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.12E-05,  avg # of iterations =  1.0

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

     total cpu time spent up to now is        6.9 secs

     total energy              =    -233.50308140 Ry
     Harris-Foulkes estimate   =    -233.50306043 Ry
     estimated scf accuracy    <       0.00111412 Ry

     iteration # 14     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-06,  avg # of iterations =  6.0

     negative rho (up, down):  3.386E-02 0.000E+00

     total cpu time spent up to now is        7.3 secs

     total energy              =    -233.50316239 Ry
     Harris-Foulkes estimate   =    -233.50313972 Ry
     estimated scf accuracy    <       0.00018245 Ry

     iteration # 15     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.97E-07,  avg # of iterations =  3.0

     negative rho (up, down):  3.377E-02 0.000E+00

     total cpu time spent up to now is        7.7 secs

     total energy              =    -233.50319151 Ry
     Harris-Foulkes estimate   =    -233.50319374 Ry
     estimated scf accuracy    <       0.00023152 Ry

     iteration # 16     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.97E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.350E-02 0.000E+00

     total cpu time spent up to now is        8.1 secs

     total energy              =    -233.50319940 Ry
     Harris-Foulkes estimate   =    -233.50320228 Ry
     estimated scf accuracy    <       0.00009968 Ry

     iteration # 17     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.353E-02 0.000E+00

     total cpu time spent up to now is        8.6 secs

     total energy              =    -233.50320044 Ry
     Harris-Foulkes estimate   =    -233.50320960 Ry
     estimated scf accuracy    <       0.00034649 Ry

     iteration # 18     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-07,  avg # of iterations =  1.0

     negative rho (up, down):  3.348E-02 0.000E+00

     total cpu time spent up to now is        9.0 secs

     total energy              =    -233.50320584 Ry
     Harris-Foulkes estimate   =    -233.50320635 Ry
     estimated scf accuracy    <       0.00003340 Ry

     iteration # 19     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.26E-08,  avg # of iterations =  1.0

     negative rho (up, down):  3.347E-02 0.000E+00

     total cpu time spent up to now is        9.3 secs

     total energy              =    -233.50320672 Ry
     Harris-Foulkes estimate   =    -233.50320689 Ry
     estimated scf accuracy    <       0.00000312 Ry

     iteration # 20     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.78E-09,  avg # of iterations =  3.0

     negative rho (up, down):  3.346E-02 0.000E+00

     total cpu time spent up to now is        9.7 secs

     total energy              =    -233.50320669 Ry
     Harris-Foulkes estimate   =    -233.50320737 Ry
     estimated scf accuracy    <       0.00001808 Ry

     iteration # 21     ecut=    25.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.78E-09,  avg # of iterations =  1.0

     negative rho (up, down):  3.344E-02 0.000E+00

     total cpu time spent up to now is       10.2 secs

     End of self-consistent calculation

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

    -5.1686  -4.9252  -4.8124  -4.4933  -4.1511  -3.9901  -3.8309  -3.7513
    -3.7054  -3.2060  -3.1749  -3.1434  -2.9095  -2.8404  -2.7001  -2.5611
    -2.5309  -2.5135  -2.4683  -2.4521  -2.3792  -2.3318  -2.2850  -2.1842
    -2.1554  -2.0933  -1.9436  -0.9014

     the Fermi energy is    -2.1880 ev

!    total energy              =    -233.50320695 Ry
     Harris-Foulkes estimate   =    -233.50320712 Ry
     estimated scf accuracy    <       0.00000099 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -401.89332023 Ry
     hartree contribution      =     222.45215326 Ry
     xc contribution           =     -41.78420203 Ry
     ewald contribution        =     -12.26291846 Ry
     smearing contrib. (-TS)   =      -0.01491949 Ry

     convergence has been achieved in  21 iterations

     Writing output data file Rh011bulk.save

     init_run     :      1.68s CPU      1.69s WALL (       1 calls)
     electrons    :      8.40s CPU      8.41s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.07s CPU      0.07s WALL (       1 calls)
     potinit      :      0.38s CPU      0.38s WALL (       1 calls)

     Called by electrons:
     c_bands      :      3.17s CPU      3.18s WALL (      21 calls)
     sum_band     :      2.26s CPU      2.26s WALL (      21 calls)
     v_of_rho     :      1.19s CPU      1.20s WALL (      22 calls)
     newd         :      1.82s CPU      1.83s WALL (      22 calls)
     mix_rho      :      0.10s CPU      0.10s WALL (      21 calls)

     Called by c_bands:
     init_us_2    :      0.05s CPU      0.05s WALL (      43 calls)
     regterg      :      3.08s CPU      3.09s WALL (      21 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (      21 calls)
     addusdens    :      1.66s CPU      1.65s WALL (      21 calls)

     Called by *egterg:
     h_psi        :      1.96s CPU      1.98s WALL (      54 calls)
     s_psi        :      0.23s CPU      0.25s WALL (      54 calls)
     g_psi        :      0.00s CPU      0.01s WALL (      32 calls)
     rdiaghg      :      0.04s CPU      0.05s WALL (      53 calls)

     Called by h_psi:
     h_psi:pot    :      1.95s CPU      1.97s WALL (      54 calls)
     h_psi:calbec :      0.49s CPU      0.48s WALL (      54 calls)
     vloc_psi     :      1.24s CPU      1.25s WALL (      54 calls)
     add_vuspsi   :      0.23s CPU      0.25s WALL (      54 calls)

     General routines
     calbec       :      0.70s CPU      0.70s WALL (      75 calls)
     fft          :      0.44s CPU      0.43s WALL (     284 calls)
     fftw         :      1.38s CPU      1.38s WALL (    1546 calls)
     davcio       :      0.00s CPU      0.00s WALL (       1 calls)

     Parallel routines
     fft_scatter  :      0.36s CPU      0.34s WALL (    1830 calls)

     PWSCF        :    10.16s CPU        10.19s WALL


   This run was terminated on:   9:49:15   8Feb2017            

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