Program PWSCF v.5.3.0 (svn rev. 11974) starts on  5Jan2017 at 16:56:55 

     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

     Parallel version (MPI), running on    36 processors
     R & G space division:  proc/nbgrp/npool/nimage =      36
     Waiting for input...
     Reading input from standard input

     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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s)  3S 3P 3P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per k-point group (pool) will be used
     scalapack distributed-memory algorithm (size of sub-group:  4*  4 procs)

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          50      28      8                 1620      683     112
     Max          51      29      9                 1623      699     115
     Sum        1829    1041    305                58365    24885    4067
 


     bravais-lattice index     =           14
     lattice parameter (alat)  =       7.5476  a.u.
     unit-cell volume          =     429.9527 (a.u.)^3
     number of atoms/cell      =            5
     number of atomic types    =            3
     number of electrons       =        66.00
     number of Kohn-Sham states=           80
     kinetic-energy cutoff     =      57.0000  Ry
     charge density cutoff     =     402.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Non magnetic calculation with spin-orbit


     celldm(1)=   7.547566  celldm(2)=   1.000000  celldm(3)=   1.000000
     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   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     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  1.000000 )  


     PseudoPot. # 1 for Sc read from file:
     /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: e27f768e72ba10e20459589e24f2b6a7
     Pseudo is Ultrasoft + core correction, Zval = 11.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9656
     Using radial grid of 1173 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for  C read from file:
     /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
     MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9656
     Using radial grid of 1073 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for Ir read from file:
     /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: cd4c837ca97213b67411386bdf0d9b77
     Pseudo is Ultrasoft + core correction, Zval = 17.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9656
     Using radial grid of 1277 points, 10 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   1
                l(6) =   1
                l(7) =   2
                l(8) =   2
                l(9) =   2
               l(10) =   2
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Sc            11.00    44.95590     Sc( 1.00)
        C              4.00    12.01070      C( 1.00)
        Ir            17.00   192.21700     Ir( 1.00)

     48 Sym. Ops., with inversion, found


                                    s                        frac. trans.

      isym =  1     identity                                     

 cryst.   s( 1) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  2     180 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 2) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     180 deg rotation - cart. axis [0,1,0]        

 cryst.   s( 3) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s( 3) = ( -1.0000000  0.0000000 -0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  4     180 deg rotation - cart. axis [1,0,0]        

 cryst.   s( 4) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s( 4) = (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  5     180 deg rotation - cart. axis [1,1,0]        

 cryst.   s( 5) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s( 5) = (  0.0000000  1.0000000 -0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  6     180 deg rotation - cart. axis [1,-1,0]       

 cryst.   s( 6) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s( 6) = ( -0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym =  7      90 deg rotation - cart. axis [0,0,-1]       

 cryst.   s( 7) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s( 7) = ( -0.0000000  1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  8      90 deg rotation - cart. axis [0,0,1]        

 cryst.   s( 8) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000 -0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  9     180 deg rotation - cart. axis [1,0,1]        

 cryst.   s( 9) = (     0          0          1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s( 9) = (  0.0000000 -0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 10     180 deg rotation - cart. axis [-1,0,1]       

 cryst.   s(10) = (     0          0         -1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(10) = ( -0.0000000 -0.0000000 -1.0000000 )
                  ( -0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 11      90 deg rotation - cart. axis [0,1,0]        

 cryst.   s(11) = (     0          0         -1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(11) = ( -0.0000000  0.0000000  1.0000000 )
                  ( -0.0000000  1.0000000 -0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 12      90 deg rotation - cart. axis [0,-1,0]       

 cryst.   s(12) = (     0          0          1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 13     180 deg rotation - cart. axis [0,1,1]        

 cryst.   s(13) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 14     180 deg rotation - cart. axis [0,1,-1]       

 cryst.   s(14) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 15      90 deg rotation - cart. axis [-1,0,0]       

 cryst.   s(15) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(15) = (  1.0000000 -0.0000000  0.0000000 )
                  (  0.0000000 -0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 16      90 deg rotation - cart. axis [1,0,0]        

 cryst.   s(16) = (     1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(16) = (  1.0000000  0.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     

 cryst.   s(17) = (     0          0          1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000 -0.0000000  1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 18     120 deg rotation - cart. axis [-1,1,1]       

 cryst.   s(18) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(18) = ( -0.0000000 -1.0000000  0.0000000 )
                  ( -0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 19     120 deg rotation - cart. axis [1,1,-1]       

 cryst.   s(19) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(19) = ( -0.0000000  1.0000000 -0.0000000 )
                  ( -0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 20     120 deg rotation - cart. axis [1,-1,1]       

 cryst.   s(20) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(20) = (  0.0000000 -1.0000000 -0.0000000 )
                  (  0.0000000 -0.0000000 -1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 21     120 deg rotation - cart. axis [1,1,1]        

 cryst.   s(21) = (     0          1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      

 cryst.   s(22) = (     0         -1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(22) = ( -0.0000000 -0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      

 cryst.   s(23) = (     0         -1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(23) = ( -0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      

 cryst.   s(24) = (     0          1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(24) = (  0.0000000 -0.0000000 -1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 25     inversion                                    

 cryst.   s(25) = (    -1          0          0      )
                  (     0         -1          0      )
                  (     0          0         -1      )

 cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   

 cryst.   s(26) = (     1          0          0      )
                  (     0          1          0      )
                  (     0          0         -1      )

 cart.    s(26) = (  1.0000000  0.0000000 -0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   

 cryst.   s(27) = (     1          0          0      )
                  (     0         -1          0      )
                  (     0          0          1      )

 cart.    s(27) = (  1.0000000 -0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   

 cryst.   s(28) = (    -1          0          0      )
                  (     0          1          0      )
                  (     0          0          1      )

 cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   

 cryst.   s(29) = (     0         -1          0      )
                  (    -1          0          0      )
                  (     0          0          1      )

 cart.    s(29) = ( -0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  

 cryst.   s(30) = (     0          1          0      )
                  (     1          0          0      )
                  (     0          0          1      )

 cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
                  (  1.0000000 -0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  

 cryst.   s(31) = (     0          1          0      )
                  (    -1          0          0      )
                  (     0          0         -1      )

 cart.    s(31) = (  0.0000000 -1.0000000 -0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   

 cryst.   s(32) = (     0         -1          0      )
                  (     1          0          0      )
                  (     0          0         -1      )

 cart.    s(32) = ( -0.0000000  1.0000000 -0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )


      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   

 cryst.   s(33) = (     0          0         -1      )
                  (     0          1          0      )
                  (    -1          0          0      )

 cart.    s(33) = ( -0.0000000  0.0000000 -1.0000000 )
                  ( -0.0000000  1.0000000 -0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  

 cryst.   s(34) = (     0          0          1      )
                  (     0          1          0      )
                  (     1          0          0      )

 cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   

 cryst.   s(35) = (     0          0          1      )
                  (     0         -1          0      )
                  (    -1          0          0      )

 cart.    s(35) = (  0.0000000 -0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  

 cryst.   s(36) = (     0          0         -1      )
                  (     0         -1          0      )
                  (     1          0          0      )

 cart.    s(36) = ( -0.0000000 -0.0000000  1.0000000 )
                  ( -0.0000000 -1.0000000  0.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   

 cryst.   s(37) = (     1          0          0      )
                  (     0          0         -1      )
                  (     0         -1          0      )

 cart.    s(37) = (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000 -0.0000000 -1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  

 cryst.   s(38) = (     1          0          0      )
                  (     0          0          1      )
                  (     0          1          0      )

 cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  

 cryst.   s(39) = (    -1          0          0      )
                  (     0          0          1      )
                  (     0         -1          0      )

 cart.    s(39) = ( -1.0000000  0.0000000 -0.0000000 )
                  (  0.0000000  0.0000000 -1.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   

 cryst.   s(40) = (    -1          0          0      )
                  (     0          0         -1      )
                  (     0          1          0      )

 cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -0.0000000  1.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]

 cryst.   s(41) = (     0          0         -1      )
                  (    -1          0          0      )
                  (     0         -1          0      )

 cart.    s(41) = ( -0.0000000 -1.0000000  0.0000000 )
                  ( -0.0000000  0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  

 cryst.   s(42) = (     0          0          1      )
                  (     1          0          0      )
                  (     0         -1          0      )

 cart.    s(42) = (  0.0000000  1.0000000 -0.0000000 )
                  (  0.0000000 -0.0000000 -1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  

 cryst.   s(43) = (     0          0          1      )
                  (    -1          0          0      )
                  (     0          1          0      )

 cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )
                  (  0.0000000 -0.0000000  1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )


      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  

 cryst.   s(44) = (     0          0         -1      )
                  (     1          0          0      )
                  (     0          1          0      )

 cart.    s(44) = ( -0.0000000  1.0000000  0.0000000 )
                  ( -0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )


      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   

 cryst.   s(45) = (     0         -1          0      )
                  (     0          0         -1      )
                  (    -1          0          0      )

 cart.    s(45) = ( -0.0000000 -0.0000000 -1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 

 cryst.   s(46) = (     0          1          0      )
                  (     0          0          1      )
                  (    -1          0          0      )

 cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 

 cryst.   s(47) = (     0          1          0      )
                  (     0          0         -1      )
                  (     1          0          0      )

 cart.    s(47) = (  0.0000000 -0.0000000  1.0000000 )
                  (  1.0000000 -0.0000000 -0.0000000 )
                  (  0.0000000 -1.0000000  0.0000000 )


      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 

 cryst.   s(48) = (     0         -1          0      )
                  (     0          0          1      )
                  (     1          0          0      )

 cart.    s(48) = ( -0.0000000  0.0000000  1.0000000 )
                  ( -1.0000000  0.0000000  0.0000000 )
                  (  0.0000000  1.0000000 -0.0000000 )


     double point group O_h (m-3m) 
     there are 16 classes and  6 irreducible representations
     the character table:

       E     -E    8C3   -8C3   3C2  6C4   -6C4   6C2' i     -i    8S6   -8S6 
                               -3C2              -6C2'                        
G_6+   2.00 -2.00  1.00 -1.00  0.00  1.41 -1.41  0.00  2.00 -2.00  1.00 -1.00
G_7+   2.00 -2.00  1.00 -1.00  0.00 -1.41  1.41  0.00  2.00 -2.00  1.00 -1.00
G_8+   4.00 -4.00 -1.00  1.00  0.00  0.00  0.00  0.00  4.00 -4.00 -1.00  1.00
G_6-   2.00 -2.00  1.00 -1.00  0.00  1.41 -1.41  0.00 -2.00  2.00 -1.00  1.00
G_7-   2.00 -2.00  1.00 -1.00  0.00 -1.41  1.41  0.00 -2.00  2.00 -1.00  1.00
G_8-   4.00 -4.00 -1.00  1.00  0.00  0.00  0.00  0.00 -4.00  4.00  1.00 -1.00

        3s_h 6S4   -6S4   6s_d
       -3s_h             -6s_d
G_6+   0.00  1.41 -1.41  0.00
G_7+   0.00 -1.41  1.41  0.00
G_8+   0.00  0.00  0.00  0.00
G_6-   0.00 -1.41  1.41  0.00
G_7-   0.00  1.41 -1.41  0.00
G_8-   0.00  0.00  0.00  0.00

     the symmetry operations in each class and the name of the first element:

     E             1
          identity                                               
     -E           -1
          identity E                                             
     8C3          17   19   20   18   24   21   22   23
          120 deg rotation - cart. axis [-1,-1,-1]               
     -8C3        -17  -19  -20  -18  -24  -21  -22  -23
          120 deg rotation - cart. axis [-1,-1,-1] E             
      3C2 -3C2     2   -2    4   -4    3   -3
          180 deg rotation - cart. axis [0,0,1]                  
     6C4           7    8   15   16   12   11
           90 deg rotation - cart. axis [0,0,-1]                 
     -6C4         -7   -8  -15  -16  -12  -11
           90 deg rotation - cart. axis [0,0,-1] E               
      6C2'-6C2'    5   -5    6   -6   14  -13  -14   13  -10   -9   10    9
          180 deg rotation - cart. axis [1,1,0]                  
     i            25
          inversion                                              
     -i          -25
          inversion E                                            
     8S6          41   43   44   42   48   45   46   47
          inv. 120 deg rotation - cart. axis [-1,-1,-1]          
     -8S6        -41  -43  -44  -42  -48  -45  -46  -47
          inv. 120 deg rotation - cart. axis [-1,-1,-1] E        
      3s_h-3s_h   26  -26   28  -28   27  -27
          inv. 180 deg rotation - cart. axis [0,0,1]             
     6S4          31   32   39   40   36   35
          inv.  90 deg rotation - cart. axis [0,0,-1]            
     -6S4        -31  -32  -39  -40  -36  -35
          inv.  90 deg rotation - cart. axis [0,0,-1] E          
      6s_d-6s_d   29  -29   30  -30   38  -37  -38   37  -34  -33   34   33
          inv. 180 deg rotation - cart. axis [1,1,0]             

   Cartesian axes
     number of k points=    20  Fermi-Dirac smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0046296
        k(    2) = (   0.0000000   0.0000000   0.1666667), wk =   0.0277778
        k(    3) = (   0.0000000   0.0000000   0.3333333), wk =   0.0277778
        k(    4) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0138889
        k(    5) = (   0.0000000   0.1666667   0.1666667), wk =   0.0555556
        k(    6) = (   0.0000000   0.1666667   0.3333333), wk =   0.1111111
        k(    7) = (   0.0000000   0.1666667  -0.5000000), wk =   0.0555556
        k(    8) = (   0.0000000   0.3333333   0.3333333), wk =   0.0555556
        k(    9) = (   0.0000000   0.3333333  -0.5000000), wk =   0.0555556
        k(   10) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0138889
        k(   11) = (   0.1666667   0.1666667   0.1666667), wk =   0.0370370
        k(   12) = (   0.1666667   0.1666667   0.3333333), wk =   0.1111111
        k(   13) = (   0.1666667   0.1666667  -0.5000000), wk =   0.0555556
        k(   14) = (   0.1666667   0.3333333   0.3333333), wk =   0.1111111
        k(   15) = (   0.1666667   0.3333333  -0.5000000), wk =   0.1111111
        k(   16) = (   0.1666667  -0.5000000  -0.5000000), wk =   0.0277778
        k(   17) = (   0.3333333   0.3333333   0.3333333), wk =   0.0370370
        k(   18) = (   0.3333333   0.3333333  -0.5000000), wk =   0.0555556
        k(   19) = (   0.3333333  -0.5000000  -0.5000000), wk =   0.0277778
        k(   20) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0046296

     Dense  grid:    58365 G-vectors     FFT dimensions: (  50,  50,  50)

     Smooth grid:    24885 G-vectors     FFT dimensions: (  40,  40,  40)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.22 Mb     (     178,   80)
        NL pseudopotentials             0.20 Mb     (      89,  150)
        Each V/rho on FFT grid          0.08 Mb     (    5000)
        Each G-vector array             0.01 Mb     (    1622)
        G-vector shells                 0.00 Mb     (     354)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.87 Mb     (     178,  320)
        Each subspace H/S matrix        0.10 Mb     (      80,   80)
        Each <psi_i|beta_j> matrix      0.37 Mb     (     150,   2,   80)
        Arrays for rho mixing           0.61 Mb     (    5000,    8)

     Check: negative/imaginary core charge=   -0.000003    0.000000

     Initial potential from superposition of free atoms

     starting charge   65.99694, renormalised to   66.00000
     Starting wfc are   88 randomized atomic wfcs

     total cpu time spent up to now is        3.7 secs

     per-process dynamical memory:    43.7 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5

     total cpu time spent up to now is        7.0 secs

     total energy              =    -782.80875820 Ry
     Harris-Foulkes estimate   =    -784.70920960 Ry
     estimated scf accuracy    <       2.26176375 Ry

     iteration #  2     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.43E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is       11.9 secs

     total energy              =    -782.18877807 Ry
     Harris-Foulkes estimate   =    -787.19782828 Ry
     estimated scf accuracy    <      16.23868743 Ry

     iteration #  3     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.43E-03,  avg # of iterations =  4.1

     total cpu time spent up to now is       15.7 secs

     total energy              =    -784.19631474 Ry
     Harris-Foulkes estimate   =    -784.49025783 Ry
     estimated scf accuracy    <       0.94604163 Ry

     iteration #  4     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-03,  avg # of iterations =  1.6

     total cpu time spent up to now is       18.3 secs

     total energy              =    -784.26918987 Ry
     Harris-Foulkes estimate   =    -784.28909708 Ry
     estimated scf accuracy    <       0.07355466 Ry

     iteration #  5     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-04,  avg # of iterations =  4.5

     total cpu time spent up to now is       22.5 secs

     total energy              =    -784.30942101 Ry
     Harris-Foulkes estimate   =    -784.31275615 Ry
     estimated scf accuracy    <       0.00824829 Ry

     iteration #  6     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-05,  avg # of iterations =  4.0

     total cpu time spent up to now is       26.1 secs

     total energy              =    -784.31130055 Ry
     Harris-Foulkes estimate   =    -784.31176577 Ry
     estimated scf accuracy    <       0.00317928 Ry

     iteration #  7     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.82E-06,  avg # of iterations =  1.6

     total cpu time spent up to now is       28.6 secs

     total energy              =    -784.31079795 Ry
     Harris-Foulkes estimate   =    -784.31138412 Ry
     estimated scf accuracy    <       0.00168052 Ry

     iteration #  8     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-06,  avg # of iterations =  3.3

     total cpu time spent up to now is       31.7 secs

     total energy              =    -784.31100938 Ry
     Harris-Foulkes estimate   =    -784.31102982 Ry
     estimated scf accuracy    <       0.00003573 Ry

     iteration #  9     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.41E-08,  avg # of iterations =  4.5

     total cpu time spent up to now is       35.9 secs

     total energy              =    -784.31103120 Ry
     Harris-Foulkes estimate   =    -784.31103977 Ry
     estimated scf accuracy    <       0.00002078 Ry

     iteration # 10     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-08,  avg # of iterations =  3.4

     total cpu time spent up to now is       38.9 secs

     total energy              =    -784.31103420 Ry
     Harris-Foulkes estimate   =    -784.31103420 Ry
     estimated scf accuracy    <       0.00000033 Ry

     iteration # 11     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-10,  avg # of iterations =  4.8

     total cpu time spent up to now is       43.1 secs

     total energy              =    -784.31103493 Ry
     Harris-Foulkes estimate   =    -784.31103492 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 12     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       47.3 secs

     total energy              =    -784.31103492 Ry
     Harris-Foulkes estimate   =    -784.31103494 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 13     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       50.7 secs

     total energy              =    -784.31103491 Ry
     Harris-Foulkes estimate   =    -784.31103492 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 14     ecut=    57.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.41E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is       54.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  3119 PWs)   bands (ev):

   -70.5237 -70.5237 -70.4737 -70.4737 -70.4737 -70.4737 -37.5767 -37.5767
   -37.5767 -37.5767 -37.4155 -37.4155 -26.5504 -26.5504 -25.0256 -25.0256
   -24.5899 -24.5899 -24.5899 -24.5899 -23.7161 -23.7161 -23.7161 -23.7161
   -23.6980 -23.6980  -4.9769  -4.9769  -4.7308  -4.7308  -4.7308  -4.7308
    10.0055  10.0055  13.2668  13.2668  13.2668  13.2668  13.3731  13.3731
    15.3719  15.3719  15.3719  15.3719  16.5833  16.5833  16.5833  16.5833
    17.6147  17.6147  19.2922  19.2922  19.7128  19.7128  19.7128  19.7128
    19.7189  19.7189  19.8134  19.8134  19.8134  19.8134  20.0130  20.0130
    21.8462  21.8462  22.2221  22.2221  22.2221  22.2221  22.5834  22.5834
    26.6020  26.6020  26.6020  26.6020  27.6920  27.6920  27.6920  27.6920

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.1667 (  3098 PWs)   bands (ev):

   -70.5208 -70.5208 -70.4765 -70.4765 -70.4735 -70.4735 -37.5762 -37.5762
   -37.5722 -37.5722 -37.4277 -37.4277 -26.7884 -26.7884 -24.9290 -24.9290
   -24.5826 -24.5826 -24.3368 -24.3368 -23.7211 -23.7211 -23.7135 -23.7135
   -23.7013 -23.7013  -5.2470  -5.2470  -4.8649  -4.8649  -4.7523  -4.7523
    10.2217  10.2217  13.3367  13.3367  13.5968  13.5968  13.6795  13.6795
    15.4299  15.4299  15.8265  15.8265  16.4109  16.4109  16.8252  16.8252
    17.5961  17.5961  18.8096  18.8096  18.8886  18.8886  18.8905  18.8905
    19.7544  19.7544  20.5407  20.5407  20.7641  20.7641  20.8123  20.8123
    21.6658  21.6658  21.7641  21.7641  22.1875  22.1875  22.2394  22.2394
    25.5465  25.5465  26.4399  26.4399  27.6026  27.6026  27.9989  27.9989

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.9191   0.9191   0.0082   0.0082   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000 0.3333 (  3118 PWs)   bands (ev):

   -70.5132 -70.5132 -70.4842 -70.4842 -70.4735 -70.4735 -37.5763 -37.5763
   -37.5610 -37.5610 -37.4543 -37.4543 -27.1209 -27.1209 -24.8871 -24.8871
   -24.5677 -24.5677 -23.8525 -23.8525 -23.7346 -23.7346 -23.7052 -23.7052
   -23.6698 -23.6698  -5.9624  -5.9624  -4.9245  -4.9245  -4.7951  -4.7951
    10.7503  10.7503  13.4345  13.4345  14.4226  14.4226  14.4833  14.4833
    15.0159  15.0159  15.5281  15.5281  16.9301  16.9301  17.4865  17.4865
    18.0264  18.0264  18.2373  18.2373  18.3977  18.3977  19.3981  19.3981
    19.4748  19.4748  20.0257  20.0257  20.0665  20.0665  21.1283  21.1283
    21.5028  21.5028  22.0178  22.0178  22.4654  22.4654  22.5336  22.5336
    24.8921  24.8921  26.1798  26.1798  27.4352  27.4352  27.9621  27.9621

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.0000-0.5000 (  3082 PWs)   bands (ev):

   -70.5070 -70.5070 -70.4902 -70.4902 -70.4734 -70.4734 -37.5764 -37.5764
   -37.5526 -37.5526 -37.4698 -37.4698 -27.2511 -27.2511 -24.8808 -24.8808
   -24.5600 -24.5600 -23.7615 -23.7615 -23.7423 -23.7423 -23.7063 -23.7063
   -23.5131 -23.5131  -6.3173  -6.3173  -4.9439  -4.9439  -4.8161  -4.8161
    11.1075  11.1075  13.4840  13.4840  14.3876  14.3876  15.0027  15.0027
    15.0225  15.0225  15.5940  15.5940  17.1200  17.1200  17.9292  17.9292
    17.9455  17.9455  18.3529  18.3529  18.5345  18.5345  18.9617  18.9617
    19.0610  19.0610  19.5199  19.5199  19.9353  19.9353  20.3468  20.3468
    22.0197  22.0197  22.9096  22.9096  22.9742  22.9742  22.9814  22.9814
    24.5714  24.5714  26.0775  26.0775  27.3310  27.3310  27.4050  27.4050

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.1667 (  3109 PWs)   bands (ev):

   -70.5180 -70.5180 -70.4778 -70.4778 -70.4751 -70.4751 -37.5824 -37.5824
   -37.5634 -37.5634 -37.4383 -37.4383 -26.9772 -26.9772 -24.8570 -24.8570
   -24.5615 -24.5615 -24.1309 -24.1309 -23.7354 -23.7354 -23.7045 -23.7045
   -23.6921 -23.6921  -5.3453  -5.3453  -5.1240  -5.1240  -4.8212  -4.8212
    10.4184  10.4184  13.6223  13.6223  13.7327  13.7327  13.9442  13.9442
    15.7047  15.7047  16.2072  16.2072  16.5683  16.5683  16.6386  16.6386
    17.4994  17.4994  18.3277  18.3277  18.7564  18.7564  19.2000  19.2000
    19.8692  19.8692  20.1282  20.1282  20.5233  20.5233  21.2793  21.2793
    21.5833  21.5833  21.9063  21.9063  22.2223  22.2223  22.2649  22.2649
    25.2615  25.2615  25.7023  25.7023  27.3332  27.3332  27.8313  27.8313

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.9998   0.9998   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667 0.3333 (  3118 PWs)   bands (ev):

   -70.5108 -70.5108 -70.4844 -70.4844 -70.4757 -70.4757 -37.5874 -37.5874
   -37.5508 -37.5508 -37.4615 -37.4615 -27.2642 -27.2642 -24.8120 -24.8120
   -24.5379 -24.5379 -23.8200 -23.8200 -23.7432 -23.7432 -23.6843 -23.6843
   -23.5595 -23.5595  -5.9900  -5.9900  -5.2525  -5.2525  -4.8668  -4.8668
    10.8865  10.8865  13.7830  13.7830  14.5230  14.5230  14.6118  14.6118
    15.3792  15.3792  15.9414  15.9414  17.0645  17.0645  17.3650  17.3650
    17.7344  17.7344  18.1561  18.1561  18.4602  18.4602  19.2428  19.2428
    19.6948  19.6948  20.0773  20.0773  20.3138  20.3138  21.0345  21.0345
    21.3379  21.3379  21.6363  21.6363  22.7007  22.7007  22.9570  22.9570
    24.2378  24.2378  25.4745  25.4745  27.0740  27.0740  27.8416  27.8416

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.9900   0.9900   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.1667-0.5000 (  3112 PWs)   bands (ev):

   -70.5049 -70.5049 -70.4902 -70.4902 -70.4757 -70.4757 -37.5891 -37.5891
   -37.5431 -37.5431 -37.4752 -37.4752 -27.3811 -27.3811 -24.8037 -24.8037
   -24.5287 -24.5287 -23.7985 -23.7985 -23.7407 -23.7407 -23.6817 -23.6817
   -23.3628 -23.3628  -6.3425  -6.3425  -5.2757  -5.2757  -4.8872  -4.8872
    11.1866  11.1866  13.8462  13.8462  14.6690  14.6690  15.1106  15.1106
    15.2327  15.2327  15.9891  15.9891  17.4192  17.4192  17.6615  17.6615
    17.7791  17.7791  18.0072  18.0072  18.2839  18.2839  19.0266  19.0266
    19.3723  19.3723  20.0371  20.0371  20.2317  20.2317  20.6514  20.6514
    21.3180  21.3180  22.4574  22.4574  23.1117  23.1117  23.4761  23.4761
    23.7216  23.7216  25.2600  25.2600  27.0444  27.0444  27.6554  27.6554

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333 0.3333 (  3145 PWs)   bands (ev):

   -70.5045 -70.5045 -70.4861 -70.4861 -70.4804 -70.4804 -37.6017 -37.6017
   -37.5375 -37.5375 -37.4771 -37.4771 -27.4985 -27.4985 -24.7445 -24.7445
   -24.4831 -24.4831 -23.8237 -23.8237 -23.7486 -23.7486 -23.6594 -23.6594
   -23.2213 -23.2213  -6.1432  -6.1432  -5.8749  -5.8749  -4.9126  -4.9126
    11.1868  11.1868  14.5719  14.5719  14.8270  14.8270  14.9477  14.9477
    15.9946  15.9946  16.1448  16.1448  16.6872  16.6872  17.1050  17.1050
    17.8019  17.8019  18.7575  18.7575  18.8656  18.8656  19.2155  19.2155
    19.9077  19.9077  20.0017  20.0017  20.4596  20.4596  20.6486  20.6486
    20.8418  20.8418  21.9347  21.9347  22.4711  22.4711  23.1918  23.1918
    23.6847  23.6847  25.5026  25.5026  25.7865  25.7865  27.9682  27.9682

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000 0.3333-0.5000 (  3126 PWs)   bands (ev):

   -70.4987 -70.4987 -70.4902 -70.4902 -70.4819 -70.4819 -37.6076 -37.6076
   -37.5303 -37.5303 -37.4861 -37.4861 -27.5981 -27.5981 -24.7287 -24.7287
   -24.4616 -24.4616 -23.8317 -23.8317 -23.7498 -23.7498 -23.6505 -23.6505
   -23.0320 -23.0320  -6.4189  -6.4189  -5.9767  -5.9767  -4.9326  -4.9326
    11.3569  11.3569  14.7797  14.7797  15.2281  15.2281  15.3875  15.3875
    15.6008  15.6008  16.3190  16.3190  16.9963  16.9963  17.2660  17.2660
    17.5888  17.5888  18.0122  18.0122  19.1766  19.1766  19.5298  19.5298
    19.8629  19.8629  20.0168  20.0168  20.3994  20.3994  20.6859  20.6859
    20.9978  20.9978  22.0812  22.0812  22.4994  22.4994  23.3766  23.3766
    23.5500  23.5500  25.3878  25.3878  26.3549  26.3549  26.6877  26.6877

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.0000-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -70.4904 -70.4904 -70.4903 -70.4903 -70.4902 -70.4902 -37.6158 -37.6158
   -37.5237 -37.5237 -37.4930 -37.4930 -27.6915 -27.6915 -24.7106 -24.7106
   -24.4329 -24.4329 -23.8438 -23.8438 -23.7530 -23.7530 -23.6388 -23.6388
   -22.8544 -22.8544  -6.5377  -6.5377  -6.2364  -6.2364  -4.9526  -4.9526
    11.4493  11.4493  15.3859  15.3859  15.4278  15.4278  15.7773  15.7773
    15.7872  15.7872  16.4338  16.4338  16.5464  16.5464  17.3767  17.3767
    17.5477  17.5477  17.7303  17.7303  19.2721  19.2721  19.2781  19.2781
    19.6487  19.6487  19.9501  19.9501  20.8420  20.8420  20.9973  20.9973
    21.6720  21.6720  22.0744  22.0744  22.5024  22.5024  22.7959  22.7959
    23.8067  23.8067  25.6940  25.6940  26.4442  26.4442  26.5860  26.5860

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.8782   0.8782   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.1667 (  3128 PWs)   bands (ev):

   -70.5155 -70.5155 -70.4778 -70.4778 -70.4777 -70.4777 -37.5896 -37.5896
   -37.5553 -37.5553 -37.4474 -37.4474 -27.1370 -27.1370 -24.7883 -24.7883
   -24.5475 -24.5475 -23.9677 -23.9677 -23.7289 -23.7289 -23.7021 -23.7021
   -23.6720 -23.6720  -5.4255  -5.4255  -5.1512  -5.1512  -5.1404  -5.1404
    10.5924  10.5924  13.8478  13.8478  14.0106  14.0106  14.1153  14.1153
    16.3390  16.3390  16.4099  16.4099  16.7074  16.7074  16.7377  16.7377
    16.8308  16.8308  18.7132  18.7132  18.8669  18.8669  18.9756  18.9756
    19.5780  19.5780  20.1701  20.1701  20.1872  20.1872  20.7322  20.7322
    21.7991  21.7991  21.8550  21.8550  22.2950  22.2950  23.0407  23.0407
    25.4681  25.4681  25.6479  25.6479  25.7785  25.7785  27.7886  27.7886

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.0006   0.0006   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667 0.3333 (  3129 PWs)   bands (ev):

   -70.5087 -70.5087 -70.4845 -70.4845 -70.4777 -70.4777 -37.5991 -37.5991
   -37.5419 -37.5419 -37.4671 -37.4671 -27.3917 -27.3917 -24.7352 -24.7352
   -24.5225 -24.5225 -23.8385 -23.8385 -23.7112 -23.7112 -23.6810 -23.6810
   -23.4233 -23.4233  -6.0175  -6.0175  -5.3305  -5.3305  -5.1888  -5.1888
    10.9923  10.9923  14.0773  14.0773  14.6018  14.6018  14.8913  14.8913
    15.6854  15.6854  16.5795  16.5795  17.0435  17.0435  17.1762  17.1762
    17.6270  17.6270  18.2830  18.2830  18.5354  18.5354  19.2186  19.2186
    19.5855  19.5855  20.0756  20.0756  20.3043  20.3043  20.4956  20.4956
    21.5386  21.5386  21.8061  21.8061  22.4075  22.4075  23.7023  23.7023
    24.2308  24.2308  25.0780  25.0780  26.4612  26.4612  27.1513  27.1513

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0004   0.0004   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.1667-0.5000 (  3124 PWs)   bands (ev):

   -70.5029 -70.5029 -70.4902 -70.4902 -70.4777 -70.4777 -37.6032 -37.6032
   -37.5341 -37.5341 -37.4787 -37.4787 -27.4984 -27.4984 -24.7245 -24.7245
   -24.5116 -24.5116 -23.8366 -23.8366 -23.7109 -23.7109 -23.6748 -23.6748
   -23.2217 -23.2217  -6.3675  -6.3675  -5.3559  -5.3559  -5.2103  -5.2103
    11.2337  11.2337  14.1719  14.1719  14.9621  14.9621  15.1919  15.1919
    15.5113  15.5113  16.6275  16.6275  17.4007  17.4007  17.4994  17.4994
    17.6132  17.6132  18.0245  18.0245  18.1256  18.1256  19.4217  19.4217
    19.6989  19.6989  19.9375  19.9375  20.2055  20.2055  20.5599  20.5599
    21.2703  21.2703  22.4386  22.4386  22.6655  22.6655  23.6265  23.6265
    24.0689  24.0689  24.7276  24.7276  26.7168  26.7168  27.1910  27.1910

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333 0.3333 (  3121 PWs)   bands (ev):

   -70.5028 -70.5028 -70.4861 -70.4861 -70.4819 -70.4819 -37.6172 -37.6172
   -37.5280 -37.5280 -37.4792 -37.4792 -27.6056 -27.6056 -24.6593 -24.6593
   -24.4822 -24.4822 -23.8644 -23.8644 -23.7028 -23.7028 -23.6573 -23.6573
   -23.0869 -23.0869  -6.1706  -6.1706  -5.8973  -5.8973  -5.2912  -5.2912
    11.2125  11.2125  14.6468  14.6468  15.1007  15.1007  15.3288  15.3288
    16.2319  16.2319  16.6113  16.6113  17.0442  17.0442  17.1888  17.1888
    17.8206  17.8206  18.3388  18.3388  18.9073  18.9073  19.2976  19.2976
    19.5522  19.5522  20.0794  20.0794  20.3750  20.3750  20.6360  20.6360
    21.4561  21.4561  21.9856  21.9856  22.4139  22.4139  22.8671  22.8671
    24.2811  24.2811  25.2211  25.2211  25.4893  25.4893  26.6029  26.6029

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667 0.3333-0.5000 (  3124 PWs)   bands (ev):

   -70.4976 -70.4976 -70.4902 -70.4902 -70.4830 -70.4830 -37.6253 -37.6253
   -37.5204 -37.5204 -37.4870 -37.4870 -27.6979 -27.6979 -24.6423 -24.6423
   -24.4617 -24.4617 -23.8754 -23.8754 -23.7031 -23.7031 -23.6467 -23.6467
   -22.9038 -22.9038  -6.4438  -6.4438  -6.0005  -6.0005  -5.3131  -5.3131
    11.3283  11.3283  14.9846  14.9846  15.4071  15.4071  15.6244  15.6244
    16.0209  16.0209  16.9916  16.9916  17.2275  17.2275  17.3136  17.3136
    17.4928  17.4928  17.8158  17.8158  18.8967  18.8967  19.6422  19.6422
    19.7954  19.7954  20.3095  20.3095  20.5611  20.5611  20.8554  20.8554
    21.3179  21.3179  22.1186  22.1186  22.3665  22.3665  22.6092  22.6092
    24.0874  24.0874  24.9115  24.9115  25.9617  25.9617  26.5427  26.5427

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.1667-0.5000-0.5000 (  3124 PWs)   bands (ev):

   -70.4903 -70.4903 -70.4902 -70.4902 -70.4902 -70.4902 -37.6352 -37.6352
   -37.5129 -37.5129 -37.4931 -37.4931 -27.7850 -27.7850 -24.6239 -24.6239
   -24.4347 -24.4347 -23.8896 -23.8896 -23.7033 -23.7033 -23.6336 -23.6336
   -22.7320 -22.7320  -6.5623  -6.5623  -6.2592  -6.2592  -5.3349  -5.3349
    11.3756  11.3756  15.4408  15.4408  15.7723  15.7723  15.9183  15.9183
    16.3219  16.3219  16.8016  16.8016  17.0491  17.0491  17.3684  17.3684
    17.4608  17.4608  17.7459  17.7459  18.4957  18.4957  19.6698  19.6698
    20.4690  20.4690  20.5271  20.5271  20.9257  20.9257  20.9881  20.9881
    21.6933  21.6933  21.7361  21.7361  22.2917  22.2917  22.5660  22.5660
    23.5649  23.5649  25.6007  25.6007  25.7747  25.7747  25.9891  25.9891

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.6015   0.6015   0.0609   0.0609   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333 0.3333 (  3109 PWs)   bands (ev):

   -70.4985 -70.4985 -70.4861 -70.4861 -70.4860 -70.4860 -37.6426 -37.6426
   -37.5138 -37.5138 -37.4849 -37.4849 -27.7906 -27.7906 -24.5476 -24.5476
   -24.4723 -24.4723 -23.9071 -23.9071 -23.6556 -23.6556 -23.6542 -23.6542
   -22.7812 -22.7812  -6.3001  -6.3001  -5.9471  -5.9471  -5.9366  -5.9366
    11.2533  11.2533  14.9977  14.9977  15.8471  15.8471  15.8658  15.8658
    16.7172  16.7172  16.7243  16.7243  16.9756  16.9756  17.7331  17.7331
    17.9232  17.9232  18.5066  18.5066  19.2916  19.2916  19.3062  19.3062
    19.4314  19.4314  20.3377  20.3377  20.6162  20.6162  20.8612  20.8612
    21.7698  21.7698  21.7853  21.7853  22.2720  22.2720  23.0832  23.0832
    24.4259  24.4259  24.6713  24.6713  24.6763  24.6763  25.2373  25.2373

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.0054   0.0054   0.0017   0.0017   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333 0.3333-0.5000 (  3136 PWs)   bands (ev):

   -70.4944 -70.4944 -70.4902 -70.4902 -70.4861 -70.4861 -37.6541 -37.6541
   -37.5064 -37.5064 -37.4898 -37.4898 -27.8723 -27.8723 -24.5212 -24.5212
   -24.4556 -24.4556 -23.9229 -23.9229 -23.6542 -23.6542 -23.6378 -23.6378
   -22.6148 -22.6148  -6.5224  -6.5224  -6.0973  -6.0973  -5.9638  -5.9638
    11.2687  11.2687  15.4467  15.4467  15.7712  15.7712  16.4036  16.4036
    16.7129  16.7129  16.7978  16.7978  17.2949  17.2949  17.4849  17.4849
    17.8587  17.8587  18.2930  18.2930  19.3347  19.3347  19.5577  19.5577
    20.0391  20.0391  20.7027  20.7027  20.7817  20.7817  21.4021  21.4021
    21.5881  21.5881  21.8696  21.8696  22.2095  22.2095  22.5591  22.5591
    23.9624  23.9624  24.3057  24.3057  24.7688  24.7688  25.0921  25.0921

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.9997   0.9997   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k = 0.3333-0.5000-0.5000 (  3136 PWs)   bands (ev):

   -70.4903 -70.4903 -70.4902 -70.4902 -70.4902 -70.4902 -37.6668 -37.6668
   -37.4987 -37.4987 -37.4934 -37.4934 -27.9498 -27.9498 -24.4913 -24.4913
   -24.4387 -24.4387 -23.9404 -23.9404 -23.6447 -23.6447 -23.6254 -23.6254
   -22.4570 -22.4570  -6.6374  -6.6374  -6.3046  -6.3046  -6.0420  -6.0420
    11.2380  11.2380  15.7186  15.7186  16.1197  16.1197  16.4737  16.4737
    16.8476  16.8476  17.1595  17.1595  17.3493  17.3493  17.5625  17.5625
    17.7892  17.7892  18.1466  18.1466  19.5492  19.5492  19.6921  19.6921
    20.6903  20.6903  20.8400  20.8400  21.2364  21.2364  21.5002  21.5002
    21.5235  21.5235  21.9832  21.9832  22.1524  22.1524  22.6431  22.6431
    23.2266  23.2266  24.1803  24.1803  24.3520  24.3520  25.4534  25.4534

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

          k =-0.5000-0.5000-0.5000 (  3112 PWs)   bands (ev):

   -70.4902 -70.4902 -70.4902 -70.4902 -70.4902 -70.4902 -37.6807 -37.6807
   -37.4933 -37.4933 -37.4933 -37.4933 -28.0234 -28.0234 -24.4405 -24.4405
   -24.4405 -24.4405 -23.9589 -23.9589 -23.6220 -23.6220 -23.6220 -23.6220
   -22.3062 -22.3062  -6.7310  -6.7310  -6.3271  -6.3271  -6.3271  -6.3271
    11.1735  11.1735  15.8311  15.8311  16.3518  16.3518  16.3518  16.3518
    17.3445  17.3445  17.3445  17.3445  17.6976  17.6976  17.6976  17.6976
    18.0554  18.0554  18.2353  18.2353  19.2543  19.2543  20.5900  20.5900
    20.5900  20.5900  21.0786  21.0786  21.0786  21.0786  21.4935  21.4935
    21.7871  21.7871  22.3441  22.3441  22.3441  22.3441  23.0068  23.0068
    23.0068  23.0068  23.2055  23.2055  25.1080  25.1080  25.3128  25.3128

     occupation numbers 
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     0.0015   0.0015   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     the Fermi energy is    21.6989 ev

!    total energy              =    -784.31103491 Ry
     Harris-Foulkes estimate   =    -784.31103492 Ry
     estimated scf accuracy    <          4.0E-10 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -242.45937051 Ry
     hartree contribution      =     162.92416022 Ry
     xc contribution           =    -138.41904751 Ry
     ewald contribution        =    -566.35668081 Ry
     smearing contrib. (-TS)   =      -0.00009631 Ry

     convergence has been achieved in  14 iterations

     Writing output data file ScIr3C.save
 
     init_run     :      1.14s CPU      1.36s WALL (       1 calls)
     electrons    :     48.40s CPU     50.55s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.85s CPU      0.92s WALL (       1 calls)
     potinit      :      0.02s CPU      0.02s WALL (       1 calls)

     Called by electrons:
     c_bands      :     41.12s CPU     43.00s WALL (      14 calls)
     sum_band     :      6.14s CPU      6.23s WALL (      14 calls)
     v_of_rho     :      0.05s CPU      0.05s WALL (      15 calls)
     v_h          :      0.00s CPU      0.00s WALL (      15 calls)
     v_xc         :      0.04s CPU      0.05s WALL (      15 calls)
     newd         :      1.08s CPU      1.10s WALL (      15 calls)
     mix_rho      :      0.03s CPU      0.04s WALL (      14 calls)

     Called by c_bands:
     init_us_2    :      0.08s CPU      0.09s WALL (     580 calls)
     cegterg      :     40.01s CPU     40.78s WALL (     280 calls)

     Called by sum_band:
     sum_band:bec :      1.31s CPU      1.28s WALL (     280 calls)
     addusdens    :      0.59s CPU      0.60s WALL (      14 calls)

     Called by *egterg:
     h_psi        :     22.36s CPU     22.93s WALL (    1303 calls)
     s_psi        :      1.48s CPU      1.50s WALL (    1303 calls)
     g_psi        :      0.06s CPU      0.04s WALL (    1003 calls)
     cdiaghg      :     13.66s CPU     13.49s WALL (    1283 calls)
     cegterg:over :      1.14s CPU      1.26s WALL (    1003 calls)
     cegterg:upda :      0.82s CPU      0.99s WALL (    1003 calls)
     cegterg:last :      0.30s CPU      0.35s WALL (     280 calls)
     cdiaghg:chol :      0.72s CPU      0.77s WALL (    1283 calls)
     cdiaghg:inve :      0.58s CPU      0.53s WALL (    1283 calls)
     cdiaghg:para :      1.02s CPU      0.96s WALL (    2566 calls)

     Called by h_psi:
     h_psi:vloc   :     18.86s CPU     19.49s WALL (    1303 calls)
     h_psi:vnl    :      3.44s CPU      3.38s WALL (    1303 calls)
     add_vuspsi   :      1.79s CPU      1.82s WALL (    1303 calls)

     General routines
     calbec       :      1.94s CPU      2.04s WALL (    1583 calls)
     fft          :      0.17s CPU      0.16s WALL (     449 calls)
     ffts         :      0.01s CPU      0.02s WALL (     116 calls)
     fftw         :     21.16s CPU     21.55s WALL (  283104 calls)
     interpolate  :      0.06s CPU      0.05s WALL (     116 calls)
 
     Parallel routines
     fft_scatter  :      8.05s CPU      8.34s WALL (  283669 calls)
 
     PWSCF        :    52.75s CPU        56.79s WALL

 
   This run was terminated on:  16:57:52   5Jan2017            

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