[QE-users] Problems with Fe ONCV pseudopotential

mkondrin mkondrin at hppi.troitsk.ru
Mon Sep 28 10:34:49 CEST 2020


Dear QE developers and users,

I have encountered problems with Fe ONCV pseudopotential (sg15 flavour) 
while calculating Fe substitutional impurity in cubic ZnSe. The 
d-orbital of iron (occupied by 6 electrons) is split by crystal field of 
T_d symmetry into E and T_2 levels. According to Hund's rule one would 
expect that in the majority spin channel all 5 levels are occupied and 1 
level is occupied in minority spin channel (total spin quantum number is 
4). The calculations produce right spin quantum number but wrong partial 
occupations: it suggests that 4 electrons occupy majority spin levels 
and all minority spin levels are empty, so there are only 4 electrons 
donated by impurity atom. Beside that I am confused by ******* (I am 
accustomed that usually it means something nasty in QE) in the values of 
energy bands in spin up and spin down channels. Aren't this whose the 
two electron levels where two impurity electrons are get lost?

   ------ SPIN DOWN ----------


           k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

*********-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812

Increasing ecut value to 85 didn't help to get rid of these asterisks. I 
have also tried abinit flavour of Fe ONCV potential and this solve the 
problem with wrong number of electrons and the spin state is the one 
that would be expected from the Hund's rule (although calculations are 
significantly slower than compared to sg15 pseudopentials).

Sincerely yours,
M. V. Kondrin

-------------- next part --------------
&control
calculation='scf',
prefix='fe0',
tstress=.true.,
tprnfor=.true.,
disk_io='low',
pseudo_dir = '../../QE/ONCVPSP-master/sg15/',
outdir='./tmp',
verbosity='high'
/
&SYSTEM
  ibrav = 0
  A =   21.65426
  nat = 128
  ntyp = 3
ecutwfc=70,
ecutfock=70,
ecutrho=300,
nspin=2,
starting_magnetization(3)=0.5,
occupations='smearing',
smearing='methfessel-paxton', 
degauss=0.02,
tot_charge=0,
input_dft='hse',
nqx1=1,nqx2=1,nqx3=1
/
/
&electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-5
/

CELL_PARAMETERS {alat}
  0.500000000000000   0.500000000000000   0.000000000000000 
  0.500000000000000   0.000000000000000   0.500000000000000 
  0.000000000000000   0.500000000000000   0.500000000000000

ATOMIC_SPECIES
  Zn   65.38000  Zn_ONCV_PBE_sr.upf 
  Se   78.96000  Se_ONCV_PBE_sr.upf 
  Fe   55.84500  Fe_ONCV_PBE_sr.upf 

K_POINTS {Gamma}

ATOMIC_POSITIONS (crystal)
Se       0.059651313   0.059651313   0.059651313
Se       0.812562129   0.062646845   0.312228898
Se       0.812562129   0.312228898   0.062646845
Se       0.562453942   0.312638174   0.562453942
Se       0.562422406   0.562422406   0.062728162
Se       0.562456251   0.312618377   0.312618377
Se       0.562422406   0.062728162   0.812427025
Se       0.312228898   0.812562129   0.812562129
Se       0.059651313   0.059651313   0.821046062
Se       0.311943681   0.062479063   0.563098192
Se       0.062479063   0.311943681   0.563098192
Se       0.812562129   0.312228898   0.812562129
Se       0.062479063   0.563098192   0.311943681
Se       0.812427025   0.562422406   0.562422406
Se       0.059651313   0.821046062   0.059651313
Se       0.812562129   0.812562129   0.312228898
Se       0.311943681   0.563098192   0.062479063
Se       0.563098192   0.311943681   0.062479063
Se       0.821046062   0.059651313   0.059651313
Se       0.562422406   0.812427025   0.562422406
Se       0.312516593   0.312516593   0.312516593
Se       0.062646845   0.812562129   0.812562129
Se       0.312618377   0.562456251   0.812306994
Se       0.562453942   0.562453942   0.312638174
Se       0.312618377   0.812306994   0.562456251
Se       0.062479063   0.062479063   0.563098192
Se       0.812562129   0.062646845   0.812562129
Se       0.062450221   0.312516593   0.312516593
Se       0.812306994   0.312618377   0.562456251
Se       0.062479063   0.563098192   0.062479063
Se       0.562363299   0.812545567   0.812545567
Se       0.812306994   0.562456251   0.312618377
Se       0.312516593   0.312516593   0.062450221
Se       0.812562129   0.812562129   0.062646845
Se       0.563098192   0.062479063   0.062479063
Se       0.312228898   0.062646845   0.812562129
Se       0.562422406   0.812427025   0.062728162
Se       0.562422406   0.562422406   0.812427025
Se       0.562456251   0.312618377   0.812306994
Se       0.062728162   0.562422406   0.812427025
Se       0.563098192   0.062479063   0.311943681
Se       0.062728162   0.812427025   0.562422406
Se       0.812545567   0.812545567   0.812545567
Se       0.312638174   0.562453942   0.562453942
Se       0.312618377   0.312618377   0.812306994
Se       0.312618377   0.812306994   0.312618377
Se       0.062479063   0.062479063   0.311943681
Se       0.562453942   0.562453942   0.562453942
Se       0.812427025   0.062728162   0.562422406
Se       0.062479063   0.311943681   0.062479063
Se       0.812306994   0.312618377   0.312618377
Se       0.311943681   0.062479063   0.062479063
Se       0.312618377   0.312618377   0.562456251
Se       0.812427025   0.562422406   0.062728162
Se       0.562422406   0.062728162   0.562422406
Se       0.562456251   0.812306994   0.312618377
Se       0.062646845   0.312228898   0.812562129
Se       0.312516593   0.062450221   0.312516593
Se       0.062728162   0.562422406   0.562422406
Se       0.812545567   0.562363299   0.812545567
Se       0.062646845   0.812562129   0.312228898
Se       0.812545567   0.812545567   0.562363299
Se       0.312618377   0.562456251   0.312618377
Se       0.312228898   0.812562129   0.062646845
Fe      -0.000000000  -0.000000000   0.000000000
Zn       0.751154414   0.000219810   0.248405966
Zn       0.751154414   0.248405966   0.000219810
Zn       0.499976073   0.250262118   0.499976073
Zn       0.500120976   0.500120976  -0.000120976
Zn       0.499998573   0.250156696   0.250156696
Zn       0.499928818   0.000090390   0.749990396
Zn       0.250116296   0.749883704   0.749883704
Zn       0.000219810   0.000219810   0.751154414
Zn       0.250156696  -0.000311965   0.499998573
Zn      -0.000311965   0.250156696   0.499998573
Zn       0.749883704   0.250116296   0.749883704
Zn      -0.000311965   0.499998573   0.250156696
Zn       0.749785737   0.499976073   0.499976073
Zn       0.000219810   0.751154414   0.000219810
Zn       0.749883704   0.749883704   0.250116296
Zn       0.250156696   0.499998573  -0.000311965
Zn       0.499998573   0.250156696  -0.000311965
Zn       0.751154414   0.000219810   0.000219810
Zn       0.499976073   0.749785737   0.499976073
Zn       0.250000000   0.250000000   0.250000000
Zn       0.000090390   0.749990396   0.749990396
Zn       0.250262118   0.499976073   0.749785737
Zn       0.499976073   0.499976073   0.250262118
Zn       0.250262118   0.749785737   0.499976073
Zn      -0.000120976  -0.000120976   0.500120976
Zn       0.749990396   0.000090390   0.749990396
Zn      -0.000311965   0.250156696   0.250156696
Zn       0.749785737   0.250262118   0.499976073
Zn      -0.000120976   0.500120976  -0.000120976
Zn       0.499928818   0.749990396   0.749990396
Zn       0.749785737   0.499976073   0.250262118
Zn       0.250156696   0.250156696  -0.000311965
Zn       0.749990396   0.749990396   0.000090390
Zn       0.500120976  -0.000120976  -0.000120976
Zn       0.248405966   0.000219810   0.751154414
Zn       0.499928818   0.749990396   0.000090390
Zn       0.499976073   0.499976073   0.749785737
Zn       0.499976073   0.250262118   0.749785737
Zn       0.000090390   0.499928818   0.749990396
Zn       0.499998573  -0.000311965   0.250156696
Zn       0.000090390   0.749990396   0.499928818
Zn       0.750000000   0.750000000   0.750000000
Zn       0.250262118   0.499976073   0.499976073
Zn       0.250116296   0.250116296   0.749883704
Zn       0.250116296   0.749883704   0.250116296
Zn       0.000219810   0.000219810   0.248405966
Zn       0.500000000   0.500000000   0.500000000
Zn       0.749990396   0.000090390   0.499928818
Zn       0.000219810   0.248405966   0.000219810
Zn       0.749883704   0.250116296   0.250116296
Zn       0.248405966   0.000219810   0.000219810
Zn       0.250156696   0.250156696   0.499998573
Zn       0.749990396   0.499928818   0.000090390
Zn       0.500120976  -0.000120976   0.500120976
Zn       0.499976073   0.749785737   0.250262118
Zn       0.000219810   0.248405966   0.751154414
Zn       0.250156696  -0.000311965   0.250156696
Zn      -0.000120976   0.500120976   0.500120976
Zn       0.749990396   0.499928818   0.749990396
Zn       0.000219810   0.751154414   0.248405966
Zn       0.749990396   0.749990396   0.499928818
Zn       0.250156696   0.499998573   0.250156696
Zn       0.248405966   0.751154414   0.000219810
-------------- next part --------------

     Program PWSCF v.6.4 starts on 22Sep2020 at 10:41:57 

     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);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          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    16 processors
     R & G space division:  proc/nbgrp/npool/nimage =      16
     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
     Message from routine volume:
     axis vectors are left-handed

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     gamma-point specific algorithms are used

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)

     Message from routine setup:
     no reason to have ecutrho>4*ecutwfc
     EXX: grid of k+q points same as grid of k-points

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1080    1008    251                93953    84720   10589
     Max        1086    1010    254                93958    84726   10598
     Sum       17305   16153   4033              1503293  1355549  169503



     bravais-lattice index     =            0
     lattice parameter (alat)  =      40.9206  a.u.
     unit-cell volume          =   17130.3666 (a.u.)^3
     number of atoms/cell      =          128
     number of atomic types    =            3
     number of electrons       =      1660.00
     number of Kohn-Sham states=          996
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     300.0000  Ry
     cutoff for Fock operator  =      70.0000  Ry
     convergence threshold     =      1.0E-05
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = HSE ( 1  4 12  4 0 0)
     EXX-fraction              =        0.25

     celldm(1)=  40.920621  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000   0.500000   0.000000 )  
               a(2) = (   0.500000   0.000000   0.500000 )  
               a(3) = (   0.000000   0.500000   0.500000 )  

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


     PseudoPot. # 1 for Zn read from file:
     ../../QE/ONCVPSP-master/sg15/Zn_ONCV_PBE_sr.upf
     MD5 check sum: 792c0a61d0aa8243f3f7b35aa564700b
     Pseudo is Norm-conserving, Zval = 20.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1326 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Se read from file:
     ../../QE/ONCVPSP-master/sg15/Se_ONCV_PBE_sr.upf
     MD5 check sum: 2ac4a431aa183378badc4bf9a179d5fb
     Pseudo is Norm-conserving, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1214 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for Fe read from file:
     ../../QE/ONCVPSP-master/sg15/Fe_ONCV_PBE_sr.upf
     MD5 check sum: cad5532467d352c4cdf8973b4ad68624
     Pseudo is Norm-conserving, Zval = 16.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1426 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     atomic species   valence    mass     pseudopotential
        Zn            20.00    65.38000     Zn( 1.00)
        Se             6.00    78.96000     Se( 1.00)
        Fe            16.00    55.84500     Fe( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Zn           0.000
        Se           0.000
        Fe           0.500

     24 Sym. Ops. (no 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      )
                  (    -1          0          1      )
                  (    -1          1          0      )

 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) = (     0         -1          1      )
                  (     0         -1          0      )
                  (     1         -1          0      )

 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) = (     0          1         -1      )
                  (     1          0         -1      )
                  (     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     120 deg rotation - cart. axis [-1,-1,-1]     

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

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


      isym =  6     120 deg rotation - cart. axis [-1,1,1]       

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

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


      isym =  7     120 deg rotation - cart. axis [1,1,-1]       

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

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


      isym =  8     120 deg rotation - cart. axis [1,-1,1]       

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

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


      isym =  9     120 deg rotation - cart. axis [1,1,1]        

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

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


      isym = 10     120 deg rotation - cart. axis [-1,1,-1]      

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

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


      isym = 11     120 deg rotation - cart. axis [1,-1,-1]      

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

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


      isym = 12     120 deg rotation - cart. axis [-1,-1,1]      

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

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


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

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

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


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

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

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


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

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

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


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

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

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


      isym = 17     inv. 180 deg rotation - cart. axis [1,0,1]   

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

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


      isym = 18     inv. 180 deg rotation - cart. axis [-1,0,1]  

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

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


      isym = 19     inv.  90 deg rotation - cart. axis [0,1,0]   

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

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


      isym = 20     inv.  90 deg rotation - cart. axis [0,-1,0]  

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

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


      isym = 21     inv. 180 deg rotation - cart. axis [0,1,1]   

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

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


      isym = 22     inv. 180 deg rotation - cart. axis [0,1,-1]  

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

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


      isym = 23     inv.  90 deg rotation - cart. axis [-1,0,0]  

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

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


      isym = 24     inv.  90 deg rotation - cart. axis [1,0,0]   

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

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


   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Se  tau(   1) = (   0.0595632   0.0595632   0.0595632  )
         2           Se  tau(   2) = (   0.4375537   0.5624463   0.1874478  )
         3           Se  tau(   3) = (   0.5624463   0.4375537   0.1874478  )
         4           Se  tau(   4) = (   0.4374745   0.5625255   0.4374745  )
         5           Se  tau(   5) = (   0.5625131   0.3125092   0.3125092  )
         6           Se  tau(   6) = (   0.4375112   0.4375112   0.3125114  )
         7           Se  tau(   7) = (   0.3125092   0.6874908   0.4374869  )
         8           Se  tau(   8) = (   0.5624463   0.5624463   0.8125522  )
         9           Se  tau(   9) = (   0.0595632   0.4404368   0.4404368  )
        10           Se  tau(  10) = (   0.1871916   0.4375406   0.3128084  )
        11           Se  tau(  11) = (   0.1871916   0.3128084   0.4375406  )
        12           Se  tau(  12) = (   0.5624463   0.8125522   0.5624463  )
        13           Se  tau(  13) = (   0.3128084   0.1871916   0.4375406  )
        14           Se  tau(  14) = (   0.6874908   0.6874908   0.5625131  )
        15           Se  tau(  15) = (   0.4404368   0.0595632   0.4404368  )
        16           Se  tau(  16) = (   0.8125522   0.5624463   0.5624463  )
        17           Se  tau(  17) = (   0.4375406   0.1871916   0.3128084  )
        18           Se  tau(  18) = (   0.4375406   0.3128084   0.1871916  )
        19           Se  tau(  19) = (   0.4404368   0.4404368   0.0595632  )
        20           Se  tau(  20) = (   0.6874908   0.5625131   0.6874908  )
        21           Se  tau(  21) = (   0.3124951   0.3124951   0.3124951  )
        22           Se  tau(  22) = (   0.4375537   0.4375537   0.8125522  )
        23           Se  tau(  23) = (   0.4375112   0.5624888   0.6874886  )
        24           Se  tau(  24) = (   0.5625255   0.4374745   0.4374745  )
        25           Se  tau(  25) = (   0.5624888   0.4375112   0.6874886  )
        26           Se  tau(  26) = (   0.0624594   0.3128084   0.3128084  )
        27           Se  tau(  27) = (   0.4375537   0.8125522   0.4375537  )
        28           Se  tau(  28) = (   0.1875049   0.1875049   0.3124951  )
        29           Se  tau(  29) = (   0.5624888   0.6874886   0.4375112  )
        30           Se  tau(  30) = (   0.3128084   0.0624594   0.3128084  )
        31           Se  tau(  31) = (   0.6875044   0.6875044   0.8124956  )
        32           Se  tau(  32) = (   0.6874886   0.5624888   0.4375112  )
        33           Se  tau(  33) = (   0.3124951   0.1875049   0.1875049  )
        34           Se  tau(  34) = (   0.8125522   0.4375537   0.4375537  )
        35           Se  tau(  35) = (   0.3128084   0.3128084   0.0624594  )
        36           Se  tau(  36) = (   0.1874478   0.5624463   0.4375537  )
        37           Se  tau(  37) = (   0.6874908   0.3125092   0.4374869  )
        38           Se  tau(  38) = (   0.5625131   0.6874908   0.6874908  )
        39           Se  tau(  39) = (   0.4375112   0.6874886   0.5624888  )
        40           Se  tau(  40) = (   0.3125092   0.4374869   0.6874908  )
        41           Se  tau(  41) = (   0.3128084   0.4375406   0.1871916  )
        42           Se  tau(  42) = (   0.4374869   0.3125092   0.6874908  )
        43           Se  tau(  43) = (   0.8124956   0.8124956   0.8124956  )
        44           Se  tau(  44) = (   0.4374745   0.4374745   0.5625255  )
        45           Se  tau(  45) = (   0.3125114   0.5624888   0.5624888  )
        46           Se  tau(  46) = (   0.5624888   0.3125114   0.5624888  )
        47           Se  tau(  47) = (   0.0624594   0.1871916   0.1871916  )
        48           Se  tau(  48) = (   0.5625255   0.5625255   0.5625255  )
        49           Se  tau(  49) = (   0.4374869   0.6874908   0.3125092  )
        50           Se  tau(  50) = (   0.1871916   0.0624594   0.1871916  )
        51           Se  tau(  51) = (   0.5624888   0.5624888   0.3125114  )
        52           Se  tau(  52) = (   0.1871916   0.1871916   0.0624594  )
        53           Se  tau(  53) = (   0.3125114   0.4375112   0.4375112  )
        54           Se  tau(  54) = (   0.6874908   0.4374869   0.3125092  )
        55           Se  tau(  55) = (   0.3125092   0.5625131   0.3125092  )
        56           Se  tau(  56) = (   0.6874886   0.4375112   0.5624888  )
        57           Se  tau(  57) = (   0.1874478   0.4375537   0.5624463  )
        58           Se  tau(  58) = (   0.1875049   0.3124951   0.1875049  )
        59           Se  tau(  59) = (   0.3125092   0.3125092   0.5625131  )
        60           Se  tau(  60) = (   0.6875044   0.8124956   0.6875044  )
        61           Se  tau(  61) = (   0.4375537   0.1874478   0.5624463  )
        62           Se  tau(  62) = (   0.8124956   0.6875044   0.6875044  )
        63           Se  tau(  63) = (   0.4375112   0.3125114   0.4375112  )
        64           Se  tau(  64) = (   0.5624463   0.1874478   0.4375537  )
        65           Fe  tau(  65) = (   0.0000000   0.0000000   0.0000000  )
        66           Zn  tau(  66) = (   0.3757075   0.4997739   0.1242925  )
        67           Zn  tau(  67) = (   0.4997739   0.3757075   0.1242925  )
        68           Zn  tau(  68) = (   0.3750014   0.4999897   0.3750014  )
        69           Zn  tau(  69) = (   0.5001571   0.2500000   0.2500000  )
        70           Zn  tau(  70) = (   0.3750198   0.3750198   0.2501102  )
        71           Zn  tau(  71) = (   0.2499422   0.6250302   0.3749698  )
        72           Zn  tau(  72) = (   0.5000000   0.5000000   0.7500117  )
        73           Zn  tau(  73) = (   0.0002261   0.3757075   0.3757075  )
        74           Zn  tau(  74) = (   0.1249802   0.3750198   0.2498898  )
        75           Zn  tau(  75) = (   0.1249802   0.2498898   0.3750198  )
        76           Zn  tau(  76) = (   0.5000000   0.7500117   0.5000000  )
        77           Zn  tau(  77) = (   0.2498898   0.1249802   0.3750198  )
        78           Zn  tau(  78) = (   0.6249986   0.6249986   0.4999897  )
        79           Zn  tau(  79) = (   0.3757075   0.0002261   0.3757075  )
        80           Zn  tau(  80) = (   0.7500117   0.5000000   0.5000000  )
        81           Zn  tau(  81) = (   0.3750198   0.1249802   0.2498898  )
        82           Zn  tau(  82) = (   0.3750198   0.2498898   0.1249802  )
        83           Zn  tau(  83) = (   0.3757075   0.3757075   0.0002261  )
        84           Zn  tau(  84) = (   0.6249986   0.4999897   0.6249986  )
        85           Zn  tau(  85) = (   0.2500000   0.2500000   0.2500000  )
        86           Zn  tau(  86) = (   0.3749698   0.3749698   0.7500578  )
        87           Zn  tau(  87) = (   0.3750014   0.5000103   0.6249986  )
        88           Zn  tau(  88) = (   0.4999897   0.3750014   0.3750014  )
        89           Zn  tau(  89) = (   0.5000103   0.3750014   0.6249986  )
        90           Zn  tau(  90) = (  -0.0001571   0.2500000   0.2500000  )
        91           Zn  tau(  91) = (   0.3749698   0.7500578   0.3749698  )
        92           Zn  tau(  92) = (   0.1249802   0.1249802   0.2501102  )
        93           Zn  tau(  93) = (   0.5000103   0.6249986   0.3750014  )
        94           Zn  tau(  94) = (   0.2500000  -0.0001571   0.2500000  )
        95           Zn  tau(  95) = (   0.6250302   0.6250302   0.7500578  )
        96           Zn  tau(  96) = (   0.6249986   0.5000103   0.3750014  )
        97           Zn  tau(  97) = (   0.2501102   0.1249802   0.1249802  )
        98           Zn  tau(  98) = (   0.7500578   0.3749698   0.3749698  )
        99           Zn  tau(  99) = (   0.2500000   0.2500000  -0.0001571  )
       100           Zn  tau( 100) = (   0.1242925   0.4997739   0.3757075  )
       101           Zn  tau( 101) = (   0.6250302   0.2499422   0.3749698  )
       102           Zn  tau( 102) = (   0.4999897   0.6249986   0.6249986  )
       103           Zn  tau( 103) = (   0.3750014   0.6249986   0.5000103  )
       104           Zn  tau( 104) = (   0.2499422   0.3749698   0.6250302  )
       105           Zn  tau( 105) = (   0.2498898   0.3750198   0.1249802  )
       106           Zn  tau( 106) = (   0.3749698   0.2499422   0.6250302  )
       107           Zn  tau( 107) = (   0.7500000   0.7500000   0.7500000  )
       108           Zn  tau( 108) = (   0.3750014   0.3750014   0.4999897  )
       109           Zn  tau( 109) = (   0.2499883   0.5000000   0.5000000  )
       110           Zn  tau( 110) = (   0.5000000   0.2499883   0.5000000  )
       111           Zn  tau( 111) = (   0.0002261   0.1242925   0.1242925  )
       112           Zn  tau( 112) = (   0.5000000   0.5000000   0.5000000  )
       113           Zn  tau( 113) = (   0.3749698   0.6250302   0.2499422  )
       114           Zn  tau( 114) = (   0.1242925   0.0002261   0.1242925  )
       115           Zn  tau( 115) = (   0.5000000   0.5000000   0.2499883  )
       116           Zn  tau( 116) = (   0.1242925   0.1242925   0.0002261  )
       117           Zn  tau( 117) = (   0.2501102   0.3750198   0.3750198  )
       118           Zn  tau( 118) = (   0.6250302   0.3749698   0.2499422  )
       119           Zn  tau( 119) = (   0.2500000   0.5001571   0.2500000  )
       120           Zn  tau( 120) = (   0.6249986   0.3750014   0.5000103  )
       121           Zn  tau( 121) = (   0.1242925   0.3757075   0.4997739  )
       122           Zn  tau( 122) = (   0.1249802   0.2501102   0.1249802  )
       123           Zn  tau( 123) = (   0.2500000   0.2500000   0.5001571  )
       124           Zn  tau( 124) = (   0.6250302   0.7500578   0.6250302  )
       125           Zn  tau( 125) = (   0.3757075   0.1242925   0.4997739  )
       126           Zn  tau( 126) = (   0.7500578   0.6250302   0.6250302  )
       127           Zn  tau( 127) = (   0.3750198   0.2501102   0.3750198  )
       128           Zn  tau( 128) = (   0.4997739   0.1242925   0.3757075  )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Se  tau(   1) = (  0.0595632  0.0595632  0.0595632  )
         2           Se  tau(   2) = (  0.8125522  0.0625552  0.3123404  )
         3           Se  tau(   3) = (  0.8125522  0.3123404  0.0625552  )
         4           Se  tau(   4) = (  0.5625255  0.3124234  0.5625255  )
         5           Se  tau(   5) = (  0.5625131  0.5625131  0.0625052  )
         6           Se  tau(   6) = (  0.5625111  0.3125114  0.3125114  )
         7           Se  tau(   7) = (  0.5625131  0.0625052  0.8124685  )
         8           Se  tau(   8) = (  0.3123404  0.8125522  0.8125522  )
         9           Se  tau(   9) = (  0.0595632  0.0595632  0.8213103  )
        10           Se  tau(  10) = (  0.3119237  0.0624594  0.5631575  )
        11           Se  tau(  11) = (  0.0624594  0.3119237  0.5631575  )
        12           Se  tau(  12) = (  0.8125522  0.3123404  0.8125522  )
        13           Se  tau(  13) = (  0.0624594  0.5631575  0.3119237  )
        14           Se  tau(  14) = (  0.8124685  0.5625131  0.5625131  )
        15           Se  tau(  15) = (  0.0595632  0.8213103  0.0595632  )
        16           Se  tau(  16) = (  0.8125522  0.8125522  0.3123404  )
        17           Se  tau(  17) = (  0.3119237  0.5631575  0.0624594  )
        18           Se  tau(  18) = (  0.5631575  0.3119237  0.0624594  )
        19           Se  tau(  19) = (  0.8213103  0.0595632  0.0595632  )
        20           Se  tau(  20) = (  0.5625131  0.8124685  0.5625131  )
        21           Se  tau(  21) = (  0.3124951  0.3124951  0.3124951  )
        22           Se  tau(  22) = (  0.0625552  0.8125522  0.8125522  )
        23           Se  tau(  23) = (  0.3125114  0.5625111  0.8124661  )
        24           Se  tau(  24) = (  0.5625255  0.5625255  0.3124234  )
        25           Se  tau(  25) = (  0.3125114  0.8124661  0.5625111  )
        26           Se  tau(  26) = (  0.0624594  0.0624594  0.5631575  )
        27           Se  tau(  27) = (  0.8125522  0.0625552  0.8125522  )
        28           Se  tau(  28) = (  0.0625147  0.3124951  0.3124951  )
        29           Se  tau(  29) = (  0.8124661  0.3125114  0.5625111  )
        30           Se  tau(  30) = (  0.0624594  0.5631575  0.0624594  )
        31           Se  tau(  31) = (  0.5625132  0.8124956  0.8124956  )
        32           Se  tau(  32) = (  0.8124661  0.5625111  0.3125114  )
        33           Se  tau(  33) = (  0.3124951  0.3124951  0.0625147  )
        34           Se  tau(  34) = (  0.8125522  0.8125522  0.0625552  )
        35           Se  tau(  35) = (  0.5631575  0.0624594  0.0624594  )
        36           Se  tau(  36) = (  0.3123404  0.0625552  0.8125522  )
        37           Se  tau(  37) = (  0.5625131  0.8124685  0.0625052  )
        38           Se  tau(  38) = (  0.5625131  0.5625131  0.8124685  )
        39           Se  tau(  39) = (  0.5625111  0.3125114  0.8124661  )
        40           Se  tau(  40) = (  0.0625052  0.5625131  0.8124685  )
        41           Se  tau(  41) = (  0.5631575  0.0624594  0.3119237  )
        42           Se  tau(  42) = (  0.0625052  0.8124685  0.5625131  )
        43           Se  tau(  43) = (  0.8124956  0.8124956  0.8124956  )
        44           Se  tau(  44) = (  0.3124234  0.5625255  0.5625255  )
        45           Se  tau(  45) = (  0.3125114  0.3125114  0.8124661  )
        46           Se  tau(  46) = (  0.3125114  0.8124661  0.3125114  )
        47           Se  tau(  47) = (  0.0624594  0.0624594  0.3119237  )
        48           Se  tau(  48) = (  0.5625255  0.5625255  0.5625255  )
        49           Se  tau(  49) = (  0.8124685  0.0625052  0.5625131  )
        50           Se  tau(  50) = (  0.0624594  0.3119237  0.0624594  )
        51           Se  tau(  51) = (  0.8124661  0.3125114  0.3125114  )
        52           Se  tau(  52) = (  0.3119237  0.0624594  0.0624594  )
        53           Se  tau(  53) = (  0.3125114  0.3125114  0.5625111  )
        54           Se  tau(  54) = (  0.8124685  0.5625131  0.0625052  )
        55           Se  tau(  55) = (  0.5625131  0.0625052  0.5625131  )
        56           Se  tau(  56) = (  0.5625111  0.8124661  0.3125114  )
        57           Se  tau(  57) = (  0.0625552  0.3123404  0.8125522  )
        58           Se  tau(  58) = (  0.3124951  0.0625147  0.3124951  )
        59           Se  tau(  59) = (  0.0625052  0.5625131  0.5625131  )
        60           Se  tau(  60) = (  0.8124956  0.5625132  0.8124956  )
        61           Se  tau(  61) = (  0.0625552  0.8125522  0.3123404  )
        62           Se  tau(  62) = (  0.8124956  0.8124956  0.5625132  )
        63           Se  tau(  63) = (  0.3125114  0.5625111  0.3125114  )
        64           Se  tau(  64) = (  0.3123404  0.8125522  0.0625552  )
        65           Fe  tau(  65) = (  0.0000000  0.0000000  0.0000000  )
        66           Zn  tau(  66) = (  0.7511889  0.0002261  0.2483589  )
        67           Zn  tau(  67) = (  0.7511889  0.2483589  0.0002261  )
        68           Zn  tau(  68) = (  0.4999897  0.2500131  0.4999897  )
        69           Zn  tau(  69) = (  0.5001571  0.5001571 -0.0001571  )
        70           Zn  tau(  70) = (  0.4999293  0.2501102  0.2501102  )
        71           Zn  tau(  71) = (  0.5000027 -0.0001183  0.7500578  )
        72           Zn  tau(  72) = (  0.2499883  0.7500117  0.7500117  )
        73           Zn  tau(  73) = (  0.0002261  0.0002261  0.7511889  )
        74           Zn  tau(  74) = (  0.2501102 -0.0001498  0.4999293  )
        75           Zn  tau(  75) = ( -0.0001498  0.2501102  0.4999293  )
        76           Zn  tau(  76) = (  0.7500117  0.2499883  0.7500117  )
        77           Zn  tau(  77) = ( -0.0001498  0.4999293  0.2501102  )
        78           Zn  tau(  78) = (  0.7500075  0.4999897  0.4999897  )
        79           Zn  tau(  79) = (  0.0002261  0.7511889  0.0002261  )
        80           Zn  tau(  80) = (  0.7500117  0.7500117  0.2499883  )
        81           Zn  tau(  81) = (  0.2501102  0.4999293 -0.0001498  )
        82           Zn  tau(  82) = (  0.4999293  0.2501102 -0.0001498  )
        83           Zn  tau(  83) = (  0.7511889  0.0002261  0.0002261  )
        84           Zn  tau(  84) = (  0.4999897  0.7500075  0.4999897  )
        85           Zn  tau(  85) = (  0.2500000  0.2500000  0.2500000  )
        86           Zn  tau(  86) = ( -0.0001183  0.7500578  0.7500578  )
        87           Zn  tau(  87) = (  0.2500131  0.4999897  0.7500075  )
        88           Zn  tau(  88) = (  0.4999897  0.4999897  0.2500131  )
        89           Zn  tau(  89) = (  0.2500131  0.7500075  0.4999897  )
        90           Zn  tau(  90) = ( -0.0001571 -0.0001571  0.5001571  )
        91           Zn  tau(  91) = (  0.7500578 -0.0001183  0.7500578  )
        92           Zn  tau(  92) = ( -0.0001498  0.2501102  0.2501102  )
        93           Zn  tau(  93) = (  0.7500075  0.2500131  0.4999897  )
        94           Zn  tau(  94) = ( -0.0001571  0.5001571 -0.0001571  )
        95           Zn  tau(  95) = (  0.5000027  0.7500578  0.7500578  )
        96           Zn  tau(  96) = (  0.7500075  0.4999897  0.2500131  )
        97           Zn  tau(  97) = (  0.2501102  0.2501102 -0.0001498  )
        98           Zn  tau(  98) = (  0.7500578  0.7500578 -0.0001183  )
        99           Zn  tau(  99) = (  0.5001571 -0.0001571 -0.0001571  )
       100           Zn  tau( 100) = (  0.2483589  0.0002261  0.7511889  )
       101           Zn  tau( 101) = (  0.5000027  0.7500578 -0.0001183  )
       102           Zn  tau( 102) = (  0.4999897  0.4999897  0.7500075  )
       103           Zn  tau( 103) = (  0.4999897  0.2500131  0.7500075  )
       104           Zn  tau( 104) = ( -0.0001183  0.5000027  0.7500578  )
       105           Zn  tau( 105) = (  0.4999293 -0.0001498  0.2501102  )
       106           Zn  tau( 106) = ( -0.0001183  0.7500578  0.5000027  )
       107           Zn  tau( 107) = (  0.7500000  0.7500000  0.7500000  )
       108           Zn  tau( 108) = (  0.2500131  0.4999897  0.4999897  )
       109           Zn  tau( 109) = (  0.2499883  0.2499883  0.7500117  )
       110           Zn  tau( 110) = (  0.2499883  0.7500117  0.2499883  )
       111           Zn  tau( 111) = (  0.0002261  0.0002261  0.2483589  )
       112           Zn  tau( 112) = (  0.5000000  0.5000000  0.5000000  )
       113           Zn  tau( 113) = (  0.7500578 -0.0001183  0.5000027  )
       114           Zn  tau( 114) = (  0.0002261  0.2483589  0.0002261  )
       115           Zn  tau( 115) = (  0.7500117  0.2499883  0.2499883  )
       116           Zn  tau( 116) = (  0.2483589  0.0002261  0.0002261  )
       117           Zn  tau( 117) = (  0.2501102  0.2501102  0.4999293  )
       118           Zn  tau( 118) = (  0.7500578  0.5000027 -0.0001183  )
       119           Zn  tau( 119) = (  0.5001571 -0.0001571  0.5001571  )
       120           Zn  tau( 120) = (  0.4999897  0.7500075  0.2500131  )
       121           Zn  tau( 121) = (  0.0002261  0.2483589  0.7511889  )
       122           Zn  tau( 122) = (  0.2501102 -0.0001498  0.2501102  )
       123           Zn  tau( 123) = ( -0.0001571  0.5001571  0.5001571  )
       124           Zn  tau( 124) = (  0.7500578  0.5000027  0.7500578  )
       125           Zn  tau( 125) = (  0.0002261  0.7511889  0.2483589  )
       126           Zn  tau( 126) = (  0.7500578  0.7500578  0.5000027  )
       127           Zn  tau( 127) = (  0.2501102  0.4999293  0.2501102  )
       128           Zn  tau( 128) = (  0.2483589  0.7511889  0.0002261  )

     number of k points=     1  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   1.0000000

     Dense  grid:   751647 G-vectors     FFT dimensions: ( 160, 160, 160)

     Smooth grid:   677775 G-vectors     FFT dimensions: ( 160, 160, 160)

     Dynamical RAM for                 wfc:      80.46 MB

     Dynamical RAM for     wfc (w. buffer):     241.37 MB

     Dynamical RAM for                 EXX:     493.74 MB

     Dynamical RAM for           str. fact:       2.15 MB

     Dynamical RAM for           local pot:       0.00 MB

     Dynamical RAM for          nlocal pot:     186.12 MB

     Dynamical RAM for                qrad:      27.12 MB

     Dynamical RAM for          rho,v,vnew:      16.02 MB

     Dynamical RAM for               rhoin:       5.34 MB

     Dynamical RAM for            rho*nmix:      22.94 MB

     Dynamical RAM for           G-vectors:       3.01 MB

     Dynamical RAM for          h,s,v(r/c):      90.82 MB

     Dynamical RAM for          <psi|beta>:      17.51 MB

     Dynamical RAM for                 psi:     321.83 MB

     Dynamical RAM for                hpsi:     321.83 MB

     Dynamical RAM for      wfcinit/wfcrot:     183.63 MB

     Estimated static dynamical RAM per process >    1012.40 MB

     Estimated max dynamical RAM per process >       1.72 GB

     Estimated total dynamical RAM >      27.57 GB
     Generating pointlists ...
     new r_m :   0.0446 (alat units)  1.8261 (a.u.) for type    1
     new r_m :   0.0426 (alat units)  1.7414 (a.u.) for type    2
     new r_m :   0.0426 (alat units)  1.7414 (a.u.) for type    3

     Initial potential from superposition of free atoms

     starting charge 1659.98660, renormalised to 1660.00000
     Starting wfcs are  896 randomized atomic wfcs +  100 random wfcs

     total cpu time spent up to now is      134.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.89E-04,  avg # of iterations =  3.5

     total cpu time spent up to now is     1165.0 secs

     total energy              =  -26819.65531062 Ry
     Harris-Foulkes estimate   =  -26826.35283268 Ry
     estimated scf accuracy    <       9.88231246 Ry

     total magnetization       =     4.59 Bohr mag/cell
     absolute magnetization    =     5.03 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-04,  avg # of iterations =  5.0

     total cpu time spent up to now is     1807.0 secs

     total energy              =  -26818.77616405 Ry
     Harris-Foulkes estimate   =  -26833.04991289 Ry
     estimated scf accuracy    <      40.78053357 Ry

     total magnetization       =     0.38 Bohr mag/cell
     absolute magnetization    =     0.53 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-04,  avg # of iterations =  6.0

     total cpu time spent up to now is     2566.5 secs

     total energy              =  -26820.89303330 Ry
     Harris-Foulkes estimate   =  -26825.42752773 Ry
     estimated scf accuracy    <      20.42532926 Ry

     total magnetization       =     0.73 Bohr mag/cell
     absolute magnetization    =     2.36 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is     3029.5 secs

     total energy              =  -26823.27233241 Ry
     Harris-Foulkes estimate   =  -26824.75299981 Ry
     estimated scf accuracy    <      12.22519117 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     0.60 Bohr mag/cell

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-04,  avg # of iterations =  3.5

     total cpu time spent up to now is     3439.4 secs

     total energy              =  -26823.87720879 Ry
     Harris-Foulkes estimate   =  -26824.19589393 Ry
     estimated scf accuracy    <       0.86664727 Ry

     total magnetization       =     4.12 Bohr mag/cell
     absolute magnetization    =     4.17 Bohr mag/cell

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.22E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is     3972.0 secs

     total energy              =  -26824.03249029 Ry
     Harris-Foulkes estimate   =  -26824.10000433 Ry
     estimated scf accuracy    <       0.20127562 Ry

     total magnetization       =     4.08 Bohr mag/cell
     absolute magnetization    =     4.14 Bohr mag/cell

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is     4490.4 secs

     total energy              =  -26824.07321580 Ry
     Harris-Foulkes estimate   =  -26824.08644946 Ry
     estimated scf accuracy    <       0.11563050 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.11 Bohr mag/cell

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is     4885.5 secs

     total energy              =  -26824.08461375 Ry
     Harris-Foulkes estimate   =  -26824.08349253 Ry
     estimated scf accuracy    <       0.01214232 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.13 Bohr mag/cell

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.31E-07,  avg # of iterations =  3.5

     total cpu time spent up to now is     5325.4 secs

     total energy              =  -26824.08762884 Ry
     Harris-Foulkes estimate   =  -26824.08635714 Ry
     estimated scf accuracy    <       0.00369335 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.17 Bohr mag/cell

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  3.5

     total cpu time spent up to now is     5771.7 secs

     total energy              =  -26824.08823346 Ry
     Harris-Foulkes estimate   =  -26824.08915644 Ry
     estimated scf accuracy    <       0.00388287 Ry

     total magnetization       =     4.01 Bohr mag/cell
     absolute magnetization    =     4.22 Bohr mag/cell

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is     6169.2 secs

     total energy              =  -26824.08869165 Ry
     Harris-Foulkes estimate   =  -26824.08880193 Ry
     estimated scf accuracy    <       0.00034270 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.24 Bohr mag/cell

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is     6563.3 secs

     total energy              =  -26824.08873595 Ry
     Harris-Foulkes estimate   =  -26824.08876558 Ry
     estimated scf accuracy    <       0.00016445 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.24 Bohr mag/cell

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.91E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     6943.8 secs

     total energy              =  -26824.08873143 Ry
     Harris-Foulkes estimate   =  -26824.08875351 Ry
     estimated scf accuracy    <       0.00006823 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.24 Bohr mag/cell

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.11E-09,  avg # of iterations =  2.5

     total cpu time spent up to now is     7342.4 secs

     total energy              =  -26824.08874415 Ry
     Harris-Foulkes estimate   =  -26824.08874908 Ry
     estimated scf accuracy    <       0.00001731 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.24 Bohr mag/cell

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    3.0802    magn:   -0.0077    constr:    0.0000
     atom:    2    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:    3    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:    4    charge:    3.0644    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:    6    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:    8    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:    9    charge:    3.0802    magn:   -0.0077    constr:    0.0000
     atom:   10    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   11    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   12    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   13    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   14    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   15    charge:    3.0802    magn:   -0.0077    constr:    0.0000
     atom:   16    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   17    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   18    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   19    charge:    3.0802    magn:   -0.0077    constr:    0.0000
     atom:   20    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   21    charge:    3.0644    magn:   -0.0003    constr:    0.0000
     atom:   22    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   23    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.0644    magn:    0.0000    constr:    0.0000
     atom:   25    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   26    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   27    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   28    charge:    3.0644    magn:   -0.0003    constr:    0.0000
     atom:   29    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   30    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   31    charge:    3.0650    magn:   -0.0002    constr:    0.0000
     atom:   32    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.0644    magn:   -0.0003    constr:    0.0000
     atom:   34    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   35    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   36    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   37    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   38    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   39    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   40    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   41    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   42    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   43    charge:    3.0650    magn:   -0.0002    constr:    0.0000
     atom:   44    charge:    3.0644    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   48    charge:    3.0644    magn:    0.0000    constr:    0.0000
     atom:   49    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   50    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   51    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.0604    magn:    0.0020    constr:    0.0000
     atom:   53    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   55    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   56    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   58    charge:    3.0644    magn:   -0.0003    constr:    0.0000
     atom:   59    charge:    3.0643    magn:    0.0002    constr:    0.0000
     atom:   60    charge:    3.0650    magn:   -0.0002    constr:    0.0000
     atom:   61    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   62    charge:    3.0650    magn:   -0.0002    constr:    0.0000
     atom:   63    charge:    3.0647    magn:   -0.0000    constr:    0.0000
     atom:   64    charge:    3.0632    magn:    0.0008    constr:    0.0000
     atom:   65    charge:   13.9071    magn:    2.9008    constr:    0.0000
     atom:   66    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:   67    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:   68    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   69    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:   70    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   71    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:   72    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:   73    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:   74    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   75    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   76    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:   77    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   78    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   79    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:   80    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:   81    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   82    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   83    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:   84    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   85    charge:   18.2147    magn:   -0.0001    constr:    0.0000
     atom:   86    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:   87    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   88    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   89    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   90    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:   91    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:   92    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   93    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   94    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:   95    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:   96    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:   97    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:   98    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:   99    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:  100    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  101    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  102    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:  103    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:  104    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  105    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:  106    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  107    charge:   18.2148    magn:   -0.0001    constr:    0.0000
     atom:  108    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:  109    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:  110    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:  111    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  112    charge:   18.2139    magn:    0.0000    constr:    0.0000
     atom:  113    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  114    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  115    charge:   18.2150    magn:    0.0001    constr:    0.0000
     atom:  116    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  117    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:  118    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  119    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:  120    charge:   18.2148    magn:    0.0000    constr:    0.0000
     atom:  121    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  122    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:  123    charge:   18.2113    magn:    0.0003    constr:    0.0000
     atom:  124    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  125    charge:   18.2088    magn:    0.0084    constr:    0.0000
     atom:  126    charge:   18.2141    magn:    0.0000    constr:    0.0000
     atom:  127    charge:   18.2144    magn:    0.0001    constr:    0.0000
     atom:  128    charge:   18.2088    magn:    0.0084    constr:    0.0000

     total cpu time spent up to now is     7728.9 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-116.5575-116.5530-116.5530-116.5530-116.5530-116.5530-116.5530
  -116.5530-116.5530-116.5530-116.5530-116.5530-116.5530-116.5523-116.5487
  -116.5487-116.5487-116.5487-116.5487-116.5487-116.5477-116.5477-116.5477
  -116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477
  -116.5477-116.5475-116.5431-116.5431-116.5431-116.5431-116.5431-116.5431
  -116.5431-116.5431-116.5431-116.5431-116.5431-116.5431-116.5413-116.5413
  -116.5413-116.5413-116.5413-116.5413-116.5349-116.5348-116.5348-116.5348
  -116.5348-116.5348-116.5348-116.5348-116.5348-116.5348-116.5348-116.5348
   -70.7383 -70.7383 -70.7383 -70.7339 -70.7339 -70.7339 -70.7339 -70.7338
   -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7336
   -70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336 -70.7336
   -70.7336 -70.7336 -70.7336 -70.7335 -70.7335 -70.7335 -70.7335 -70.7335
   -70.7335 -70.7335 -70.7335 -70.7335 -70.7335 -70.7335 -70.7334 -70.7332
   -70.7332 -70.7332 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295
   -70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7286 -70.7286
   -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286
   -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7285 -70.7285
   -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285
   -70.7285 -70.7285 -70.7285 -70.7284 -70.7284 -70.7284 -70.7284 -70.7284
   -70.7284 -70.7284 -70.7281 -70.7281 -70.7281 -70.7281 -70.7281 -70.7281
   -70.7281 -70.7281 -70.7281 -70.7245 -70.7245 -70.7245 -70.7245 -70.7244
   -70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7244 -70.7237
   -70.7237 -70.7237 -70.7237 -70.7236 -70.7236 -70.7236 -70.7236 -70.7236
   -70.7236 -70.7236 -70.7236 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235
   -70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235 -70.7224
   -70.7224 -70.7224 -70.7224 -70.7224 -70.7224 -70.7220 -70.7220 -70.7220
   -70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220 -70.7220
   -70.7220 -70.7162 -70.7162 -70.7162 -70.7162 -70.7161 -70.7161 -70.7161
   -70.7161 -70.7161 -70.7161 -70.7161 -70.7161 -70.7134 -70.7134 -70.7134
   -70.7134 -70.7134 -70.7134 -70.7134 -70.7133 -70.7133 -70.7133 -70.7133
   -70.7133 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -70.7118
   -70.7118 -70.7118 -70.7118 -70.7118 -70.7118 -69.4656 -40.2119 -40.2119
   -40.2119  -5.1237  -4.6628  -4.6542  -4.6531  -4.6531  -4.6531  -4.6489
    -4.6489  -4.6489  -4.5045  -4.4917  -4.4917  -4.4906  -4.4906  -4.4906
    -4.1176  -4.1089  -4.1089  -4.1089  -4.1054  -4.1054  -4.1054  -4.1042
    -4.1042  -4.1042  -4.1042  -4.1042  -4.0729  -4.0729  -4.0729  -4.0721
    -3.9209  -3.9209  -3.9209  -3.9178  -3.9102  -3.9102  -3.9102  -3.9088
    -3.9081  -3.9081  -3.9081  -3.9069  -3.9069  -3.9060  -3.9060  -3.9056
    -3.9056  -3.9056  -3.9054  -3.9054  -3.9054  -3.8965  -3.8965  -3.8965
    -3.7129  -3.7129  -3.7129  -3.7037  -3.7037  -3.7037  -3.7024  -3.7024
    -3.7024   1.8898   1.8898   1.8900   1.8991   1.8991   1.8991   1.9012
     1.9012   1.9017   1.9682   1.9682   1.9682   1.9954   1.9974   1.9974
     1.9974   2.0023   2.0032   2.0032   2.0032   2.0214   2.0214   2.0238
     2.0249   2.0249   2.0249   2.0263   2.0263   2.0263   2.0271   2.0271
     2.0271   2.0281   2.0281   2.0281   2.0292   2.0292   2.0292   2.0328
     2.0328   2.0328   2.0335   2.0335   2.0335   2.0338   2.0338   2.0358
     2.0358   2.0358   2.0364   2.0364   2.0374   2.0374   2.0374   2.0500
     2.0500   2.0515   2.0549   2.0549   2.0549   2.0798   2.0798   2.0798
     2.0802   2.0802   2.0804   2.0819   2.0819   2.0819   2.0826   2.0826
     2.0826   2.0834   2.0834   2.0867   2.0867   2.0867   2.0871   2.0895
     2.0895   2.0895   2.1013   2.1013   2.1013   2.1079   2.1079   2.1154
     2.1154   2.1154   2.1164   2.1164   2.1164   2.1167   2.1167   2.1167
     2.1181   2.1181   2.1181   2.1271   2.1271   2.1271   2.1272   2.1276
     2.1276   2.1276   2.1419   2.1419   2.1612   2.1612   2.1612   2.1922
     2.1929   2.1929   2.1929   2.1934   2.1934   2.1934   2.1943   2.1943
     2.1943   2.1947   2.1947   2.1971   2.1971   2.1971   2.2028   2.2028
     2.2028   2.2030   2.2074   2.2074   2.2141   2.2141   2.2141   2.2231
     2.2231   2.2231   2.2245   2.2245   2.2245   2.2286   2.2315   2.2315
     2.2484   2.2484   2.2484   2.2551   2.2551   2.2551   2.2755   2.2755
     2.2755   2.2960   2.2960   2.2960   2.2988   2.2988   2.2991   2.2991
     2.2992   2.2994   2.3000   2.3000   2.3000   2.3013   2.3013   2.3013
     2.3022   2.3022   2.3022   2.3102   2.3102   2.3102   2.3107   2.3107
     2.3118   2.3200   2.3200   2.3200   2.3942   2.3942   2.3942   2.4006
     2.4033   2.4033   2.4155   2.4155   2.4155   2.4286   2.4286   2.4286
     2.4293   2.4293   2.4294   2.4327   2.4331   2.4331   2.4481   2.4481
     2.4481   2.4504   2.4504   2.4504   2.4514   2.4514   2.4514   2.4522
     2.4562   2.4562   2.4630   2.4630   2.4673   2.4673   2.4673   2.4679
     2.4679   2.4679   2.4684   2.4684   2.4699   2.4699   2.4699   2.4713
     2.4713   2.4713   2.4859   2.4859   2.4895   2.4895   2.4895   2.4963
     2.4963   2.4963   2.4979   2.4979   2.4979   2.4997   2.4997   2.5021
     2.5023   2.5023   2.5023   2.5027   2.5027   2.5053   2.5053   2.5066
     2.5066   2.5066   2.5067   2.5084   2.5084   2.5084   2.5096   2.5096
     2.5096   2.5105   2.5105   2.5105   2.5133   2.5156   2.5156   2.5156
     2.5196   2.5196   2.5196   2.5215   2.5215   2.5295   2.5304   2.5304
     2.5304   2.5323   2.5323   2.5323   2.5387   2.5387   2.5409   2.5848
     2.5848   2.5848   2.6293   2.6293   2.6319   2.6319   2.6319   2.6335
     2.6347   2.6347   2.6349   2.6349   2.6349   2.6357   2.6357   2.6357
     2.6364   2.6364   2.6364   2.6376   2.6376   2.6376   2.6409   2.6674
     2.6674   2.6674   2.6790   2.6967   2.6967   2.6967   2.8691   2.8691
     2.8691   2.8969   2.8969   2.8969   2.9342   2.9342   2.9342   2.9619
     3.7036   3.7036   3.7215   3.7215   3.7215   3.7277   3.7280   3.7280
     3.7542   3.7689   3.7689   3.7689   3.8331   3.8331   3.8457   3.8469
     3.8469   3.8469   3.8529   3.8529   3.8529   3.8554   3.8554   3.8554
     3.8576   3.8576   3.8601   3.8601   3.8601   3.8681   3.8681   3.8681
     4.0610   4.3662   4.3662   4.3662   4.4516   4.4516   4.4516   4.4556
     4.4556   4.4610   4.4610   4.4610   4.6156   5.5159   5.5159   5.5159
     5.5756   5.5756   5.6854   5.6854   5.6854   5.6945   5.7379   5.7379
     5.7379   5.7481   5.7550   5.7550   5.7550   5.7555   5.7555   5.7555
     5.7596   5.8813   5.8813   5.8813   5.8942   5.8942   5.9774   5.9774
     5.9774   5.9921   5.9921   5.9921   5.9956   6.0038   6.0038   6.0038
     6.0104   6.0104   6.0648   6.0648   6.0703   6.0991   6.0991   6.0991
     6.1268   6.1268   6.1268   6.1349   6.1349   6.1387   6.1414   6.1414
     6.1414   6.1421   6.1421   6.1421   6.1469   6.1469   6.1469   6.1516
     6.1516   6.1516   6.2518   6.3926   6.3926   6.3926   6.3928   6.3928
     6.3928   6.8810   6.8810   6.8810   7.0429   7.0429   7.1123   7.1123
     7.1123   7.1257   7.1257   7.1257   7.1263   7.1263   7.1263   7.1326
     7.1326   7.1326   7.1334   7.1374   7.1374   7.1424   7.1482   7.1482
     7.1482   7.3686   7.3686   7.3686   7.5391   7.5391   7.5391   7.5396
     7.5396   7.5396   7.5509   7.5509   7.5509   7.7718   7.7718   7.7823
     7.7823   7.7823   7.9756   7.9756   7.9756   7.9862   7.9901   7.9901
     7.9901   8.0123   8.0123   8.0123   8.0203   8.0203   8.0309   8.0309
     8.0309   8.2957   8.2957   8.2957   8.4343   8.4343   8.5109   8.5109
     8.5109   8.5127   8.5127   8.5127   8.5201   8.5201   8.5274   8.5274
     8.5274   9.0405   9.0405   9.0405   9.2443   9.2443  10.2231  10.2231
    10.2231  10.9741  11.7626  11.7626  11.7626  11.8846  11.8846  11.8846
    11.9108  12.1754  12.1836  12.1836  12.1836  12.1957  12.1957  12.1957
    12.2599  12.5101  12.5101  12.5216  12.7856  12.7856  12.7856  12.7871
    12.7952  12.7952  12.7996  12.7996  12.7996  12.8019  12.8019  12.8019
    12.8063  12.8063  12.8063  12.8070  12.8070  12.8070  12.8283  12.8283
    12.8283  12.8303  12.8307  12.8307  12.8634  12.8634  12.9126  12.9126
    12.9126  12.9833  13.4972  13.4972  13.4972  13.5029  13.5155  13.5155
    13.5263  13.5263  13.5263  13.5292  13.5292  13.5292  13.5441  13.5441
    13.5532  13.5532  13.5532  13.8327  14.5350  14.5350  14.5350  14.6127
    14.6127  14.6127  14.8365  14.8365  14.8365  14.9357  14.9357  14.9357
    15.0081  15.0081  15.0081  15.0187  15.0187  15.0187  15.0188  15.0293
    15.0293  15.0293  15.0322  15.0322  15.0322  15.0411  15.0411  15.0444
    15.0444  15.0959  15.0959  15.0959  15.1750  15.2695  15.2695  15.2695
    15.2845  15.2845  15.4220  15.4220  15.4220  15.4395  15.4395  15.4408
    15.4408  15.4408  15.5470  15.5471  15.5471  15.5471  15.5512  15.5512
    15.5581  15.5581  15.5581  15.5645  15.5645  15.5645  15.5721  15.5721
    15.5993  15.5993  15.5993  15.6766  15.6766  15.6766  15.6979  15.6979
    15.6979  15.7219  15.7219  15.7505  15.7505  15.7505  16.0055  16.0663
    16.0850  16.0850  16.0850  16.1236  16.1236  16.1236  16.1856  16.2471
    16.2471  16.2472  16.2531  16.2531  16.2552  16.2552  16.2552  16.2933
    16.2933  16.2933  16.3513  16.3513

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.6672   0.6672
     0.6672  -0.0009  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-116.5576-116.5529-116.5529-116.5529-116.5529-116.5529-116.5529
  -116.5529-116.5529-116.5529-116.5529-116.5529-116.5529-116.5524-116.5486
  -116.5486-116.5486-116.5486-116.5486-116.5486-116.5477-116.5477-116.5477
  -116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477-116.5477
  -116.5477-116.5475-116.5431-116.5431-116.5431-116.5431-116.5431-116.5431
  -116.5431-116.5431-116.5431-116.5431-116.5431-116.5431-116.5413-116.5413
  -116.5413-116.5413-116.5413-116.5413-116.5310-116.5310-116.5310-116.5310
  -116.5310-116.5310-116.5310-116.5310-116.5310-116.5310-116.5310-116.5310
   -70.7384 -70.7384 -70.7384 -70.7339 -70.7339 -70.7339 -70.7339 -70.7338
   -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7338 -70.7335
   -70.7335 -70.7335 -70.7335 -70.7334 -70.7334 -70.7334 -70.7334 -70.7334
   -70.7334 -70.7334 -70.7334 -70.7334 -70.7334 -70.7334 -70.7334 -70.7334
   -70.7333 -70.7333 -70.7333 -70.7333 -70.7333 -70.7333 -70.7333 -70.7332
   -70.7332 -70.7332 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295 -70.7295
   -70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7289 -70.7286 -70.7286
   -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286 -70.7286
   -70.7286 -70.7286 -70.7286 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285
   -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285 -70.7285
   -70.7285 -70.7285 -70.7284 -70.7284 -70.7284 -70.7284 -70.7284 -70.7284
   -70.7284 -70.7284 -70.7282 -70.7282 -70.7282 -70.7282 -70.7282 -70.7282
   -70.7281 -70.7281 -70.7281 -70.7244 -70.7244 -70.7244 -70.7244 -70.7243
   -70.7243 -70.7243 -70.7243 -70.7243 -70.7243 -70.7243 -70.7243 -70.7236
   -70.7236 -70.7236 -70.7236 -70.7236 -70.7236 -70.7236 -70.7236 -70.7236
   -70.7236 -70.7236 -70.7236 -70.7235 -70.7235 -70.7235 -70.7235 -70.7235
   -70.7235 -70.7235 -70.7235 -70.7234 -70.7234 -70.7234 -70.7234 -70.7224
   -70.7224 -70.7224 -70.7224 -70.7224 -70.7224 -70.7220 -70.7220 -70.7220
   -70.7220 -70.7220 -70.7219 -70.7219 -70.7219 -70.7219 -70.7219 -70.7219
   -70.7219 -70.7130 -70.7130 -70.7130 -70.7130 -70.7129 -70.7129 -70.7129
   -70.7129 -70.7129 -70.7129 -70.7129 -70.7129 -70.7109 -70.7108 -70.7108
   -70.7108 -70.7108 -70.7108 -70.7108 -70.7108 -70.7108 -70.7108 -70.7107
   -70.7107 -70.7106 -70.7106 -70.7106 -70.7106 -70.7106 -70.7106 -70.7106
   -70.7106 -70.7106 -70.7106 -70.7106 -70.7106 -66.8130 -36.9235 -36.9235
   -36.9235  -5.1194  -4.6620  -4.6518  -4.6518  -4.6518  -4.6463  -4.6463
    -4.6463  -4.6362  -4.4919  -4.4904  -4.4904  -4.4874  -4.4874  -4.4874
    -4.1080  -4.1060  -4.1060  -4.1060  -4.1042  -4.1042  -4.1042  -4.1030
    -4.1030  -4.1019  -4.1019  -4.1019  -4.0691  -4.0691  -4.0691  -4.0657
    -3.9209  -3.9209  -3.9209  -3.9142  -3.9075  -3.9075  -3.9075  -3.9063
    -3.9063  -3.9063  -3.9055  -3.9055  -3.9047  -3.9047  -3.9047  -3.9045
    -3.9045  -3.9043  -3.9043  -3.9043  -3.8980  -3.8838  -3.8838  -3.8838
    -3.7118  -3.7118  -3.7118  -3.7010  -3.7010  -3.7010  -3.6960  -3.6960
    -3.6960   1.8908   1.8908   1.8909   1.9000   1.9000   1.9000   1.9032
     1.9032   1.9047   1.9687   1.9687   1.9687   1.9961   1.9984   1.9984
     1.9984   2.0044   2.0049   2.0049   2.0049   2.0216   2.0216   2.0242
     2.0254   2.0254   2.0254   2.0277   2.0277   2.0277   2.0279   2.0279
     2.0279   2.0289   2.0289   2.0289   2.0300   2.0300   2.0300   2.0336
     2.0336   2.0336   2.0344   2.0344   2.0346   2.0346   2.0346   2.0367
     2.0367   2.0367   2.0372   2.0372   2.0382   2.0382   2.0382   2.0527
     2.0527   2.0568   2.0568   2.0568   2.0586   2.0804   2.0804   2.0805
     2.0805   2.0805   2.0810   2.0825   2.0825   2.0825   2.0834   2.0834
     2.0834   2.0846   2.0846   2.0886   2.0886   2.0886   2.0904   2.0913
     2.0913   2.0913   2.1022   2.1022   2.1022   2.1107   2.1107   2.1161
     2.1161   2.1161   2.1171   2.1171   2.1171   2.1188   2.1188   2.1188
     2.1190   2.1190   2.1190   2.1279   2.1284   2.1284   2.1284   2.1293
     2.1293   2.1293   2.1482   2.1482   2.1634   2.1634   2.1634   2.1926
     2.1939   2.1939   2.1939   2.1941   2.1941   2.1941   2.1948   2.1948
     2.1948   2.1952   2.1952   2.1980   2.1980   2.1980   2.2051   2.2055
     2.2055   2.2055   2.2106   2.2106   2.2164   2.2164   2.2164   2.2262
     2.2262   2.2262   2.2266   2.2266   2.2266   2.2349   2.2349   2.2352
     2.2506   2.2506   2.2506   2.2561   2.2561   2.2561   2.2780   2.2780
     2.2780   2.2976   2.2976   2.2976   2.2996   2.2996   2.3002   2.3002
     2.3002   2.3007   2.3010   2.3010   2.3010   2.3025   2.3025   2.3025
     2.3039   2.3039   2.3039   2.3112   2.3112   2.3112   2.3131   2.3131
     2.3193   2.3230   2.3230   2.3230   2.3954   2.3954   2.3954   2.4046
     2.4047   2.4047   2.4178   2.4178   2.4178   2.4295   2.4295   2.4295
     2.4299   2.4299   2.4303   2.4336   2.4345   2.4345   2.4492   2.4492
     2.4492   2.4511   2.4511   2.4511   2.4521   2.4521   2.4521   2.4525
     2.4570   2.4570   2.4632   2.4632   2.4683   2.4683   2.4683   2.4684
     2.4684   2.4684   2.4686   2.4686   2.4711   2.4711   2.4711   2.4721
     2.4721   2.4721   2.4873   2.4873   2.4925   2.4925   2.4925   2.4969
     2.4969   2.4969   2.4983   2.4983   2.4983   2.5003   2.5003   2.5022
     2.5027   2.5027   2.5027   2.5030   2.5030   2.5065   2.5065   2.5068
     2.5068   2.5068   2.5070   2.5090   2.5090   2.5090   2.5112   2.5112
     2.5112   2.5117   2.5117   2.5117   2.5147   2.5177   2.5177   2.5177
     2.5202   2.5202   2.5202   2.5218   2.5218   2.5312   2.5321   2.5321
     2.5321   2.5348   2.5348   2.5348   2.5396   2.5396   2.5427   2.5889
     2.5889   2.5889   2.6316   2.6316   2.6339   2.6340   2.6340   2.6340
     2.6356   2.6356   2.6356   2.6358   2.6358   2.6368   2.6368   2.6368
     2.6378   2.6378   2.6378   2.6390   2.6390   2.6390   2.6490   2.6690
     2.6690   2.6690   2.6804   2.6982   2.6982   2.6982   2.8714   2.8714
     2.8714   2.8980   2.8980   2.8980   2.9411   2.9411   2.9411   2.9732
     3.7133   3.7133   3.7247   3.7247   3.7247   3.7292   3.7318   3.7318
     3.7581   3.7851   3.7851   3.7851   3.8393   3.8393   3.8462   3.8539
     3.8539   3.8539   3.8546   3.8546   3.8546   3.8560   3.8560   3.8560
     3.8627   3.8627   3.8690   3.8690   3.8690   3.8749   3.8749   3.8749
     4.1331   4.3869   4.3869   4.3869   4.4574   4.4574   4.4594   4.4594
     4.4594   4.4650   4.4650   4.4650   4.7307   5.6086   5.6086   5.6086
     5.6667   5.6667   5.6951   5.6951   5.6951   5.6953   5.7457   5.7457
     5.7457   5.7589   5.7589   5.7589   5.7614   5.7644   5.7644   5.7644
     5.7672   5.9307   5.9307   5.9307   5.9400   5.9400   5.9902   5.9902
     5.9902   5.9944   5.9944   5.9944   5.9973   6.0052   6.0052   6.0052
     6.0146   6.0146   6.0768   6.0768   6.0811   6.1101   6.1101   6.1101
     6.1320   6.1320   6.1320   6.1364   6.1364   6.1394   6.1437   6.1437
     6.1437   6.1461   6.1461   6.1461   6.1567   6.1567   6.1567   6.1669
     6.1669   6.1669   6.3733   6.3963   6.3963   6.3963   6.4080   6.4080
     6.4080   7.0408   7.0408   7.0408   7.0900   7.0900   7.1159   7.1159
     7.1159   7.1273   7.1273   7.1273   7.1341   7.1341   7.1341   7.1345
     7.1372   7.1372   7.1372   7.1415   7.1415   7.1450   7.1530   7.1530
     7.1530   7.4488   7.4488   7.4488   7.5407   7.5407   7.5407   7.5507
     7.5507   7.5507   7.5534   7.5534   7.5534   7.8696   7.8696   7.8696
     7.9036   7.9036   7.9772   7.9772   7.9772   7.9878   7.9936   7.9936
     7.9936   8.0158   8.0158   8.0158   8.0304   8.0304   8.0333   8.0333
     8.0333   8.3715   8.3715   8.3715   8.4956   8.4956   8.5123   8.5123
     8.5123   8.5165   8.5165   8.5165   8.5217   8.5217   8.5297   8.5297
     8.5297   9.0799   9.0799   9.0799  10.9857  11.5535  11.5535  11.6329
    11.6329  11.6329  11.8435  11.8435  11.8435  11.9168  12.1466  12.1466
    12.1466  12.1787  12.1976  12.1976  12.1976  12.2423  12.2423  12.2423
    12.2882  12.5257  12.5518  12.5518  12.7882  12.7882  12.7882  12.7904
    12.7992  12.7992  12.8041  12.8041  12.8041  12.8062  12.8062  12.8062
    12.8100  12.8100  12.8100  12.8119  12.8119  12.8119  12.8336  12.8383
    12.8383  12.8383  12.8421  12.8421  13.0082  13.0997  13.0997  13.1151
    13.1151  13.1151  13.5024  13.5024  13.5024  13.5056  13.5271  13.5271
    13.5315  13.5315  13.5315  13.5391  13.5391  13.5391  13.6029  13.6029
    13.6029  13.7236  13.7236  13.9130  14.5409  14.5409  14.5409  14.6527
    14.6527  14.6527  14.8457  14.8457  14.8457  14.9437  14.9437  14.9437
    15.0151  15.0151  15.0151  15.0206  15.0206  15.0206  15.0221  15.0327
    15.0327  15.0327  15.0370  15.0370  15.0370  15.0471  15.0471  15.0663
    15.0663  15.1675  15.1675  15.1675  15.1799  15.2719  15.2719  15.2719
    15.3056  15.3056  15.4266  15.4266  15.4266  15.4533  15.4533  15.4533
    15.4653  15.4653  15.5558  15.5558  15.5558  15.5596  15.5611  15.5611
    15.5611  15.5618  15.5618  15.5684  15.5684  15.5684  15.6024  15.6024
    15.6177  15.6177  15.6177  15.6816  15.6816  15.6816  15.7105  15.7105
    15.7105  15.7788  15.7788  15.7788  15.7848  15.7848  16.0216  16.0826
    16.1031  16.1031  16.1031  16.1302  16.1302  16.1302  16.2020  16.2494
    16.2494  16.2495  16.2578  16.2578  16.2741  16.2741  16.2741  16.3243
    16.3243  16.3243  16.3569  16.3569

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000  -0.0007  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000
    -0.0000  -0.0000  -0.0000  -0.0000

     the Fermi energy is    10.2781 ev

!    total energy              =  -26824.08874671 Ry
     Harris-Foulkes estimate   =  -26824.08874682 Ry
     estimated scf accuracy    <       0.00000043 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.24 Bohr mag/cell

     convergence has been achieved in  15 iterations

     Using ACE for calculation of exact exchange

     EXX grid:    84752 G-vectors     FFT dimensions: (  80,  80,  80)

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is    36105.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-09,  avg # of iterations =  5.5

     total cpu time spent up to now is    37476.4 secs

     total energy              =  -26824.69722796 Ry
     Harris-Foulkes estimate   =  -26824.74305745 Ry
     estimated scf accuracy    <       0.06719586 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.39 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.05E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is    38023.6 secs

     total energy              =  -26824.71122374 Ry
     Harris-Foulkes estimate   =  -26824.72467339 Ry
     estimated scf accuracy    <       0.02051646 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.43 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.24E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is    38579.0 secs

     total energy              =  -26824.71393128 Ry
     Harris-Foulkes estimate   =  -26824.72001205 Ry
     estimated scf accuracy    <       0.01481415 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.39 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.92E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    39023.1 secs

     total energy              =  -26824.71707122 Ry
     Harris-Foulkes estimate   =  -26824.71838616 Ry
     estimated scf accuracy    <       0.00459644 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.44 Bohr mag/cell

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.77E-07,  avg # of iterations =  2.5

     total cpu time spent up to now is    39435.9 secs

     total energy              =  -26824.71765953 Ry
     Harris-Foulkes estimate   =  -26824.71768363 Ry
     estimated scf accuracy    <       0.00004484 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.42 Bohr mag/cell

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.70E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    39971.1 secs

     total energy              =  -26824.71767276 Ry
     Harris-Foulkes estimate   =  -26824.71768548 Ry
     estimated scf accuracy    <       0.00003042 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.42 Bohr mag/cell

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  2.0

     Magnetic moment per site:
     atom:    1    charge:    3.0826    magn:   -0.0239    constr:    0.0000
     atom:    2    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:    3    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:    4    charge:    3.0661    magn:   -0.0000    constr:    0.0000
     atom:    5    charge:    3.0660    magn:   -0.0000    constr:    0.0000
     atom:    6    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:    8    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:    9    charge:    3.0826    magn:   -0.0239    constr:    0.0000
     atom:   10    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   11    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   12    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   13    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   14    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   15    charge:    3.0826    magn:   -0.0239    constr:    0.0000
     atom:   16    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   17    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   18    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   19    charge:    3.0826    magn:   -0.0239    constr:    0.0000
     atom:   20    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   21    charge:    3.0660    magn:   -0.0005    constr:    0.0000
     atom:   22    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   23    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.0661    magn:   -0.0000    constr:    0.0000
     atom:   25    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   26    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   27    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   28    charge:    3.0660    magn:   -0.0005    constr:    0.0000
     atom:   29    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   30    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   31    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   32    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.0660    magn:   -0.0005    constr:    0.0000
     atom:   34    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   35    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   36    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   37    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   38    charge:    3.0660    magn:   -0.0000    constr:    0.0000
     atom:   39    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   40    charge:    3.0660    magn:   -0.0000    constr:    0.0000
     atom:   41    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   42    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   43    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   44    charge:    3.0661    magn:   -0.0000    constr:    0.0000
     atom:   45    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   48    charge:    3.0661    magn:   -0.0000    constr:    0.0000
     atom:   49    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   50    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   51    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.0620    magn:    0.0004    constr:    0.0000
     atom:   53    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.0660    magn:   -0.0000    constr:    0.0000
     atom:   55    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   56    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   58    charge:    3.0660    magn:   -0.0005    constr:    0.0000
     atom:   59    charge:    3.0659    magn:   -0.0000    constr:    0.0000
     atom:   60    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   61    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   62    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   63    charge:    3.0663    magn:   -0.0000    constr:    0.0000
     atom:   64    charge:    3.0648    magn:   -0.0000    constr:    0.0000
     atom:   65    charge:   13.9069    magn:    3.1216    constr:    0.0000
     atom:   66    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:   67    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:   68    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   69    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:   70    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   71    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:   72    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:   73    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:   74    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   75    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   76    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:   77    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   78    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   79    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:   80    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:   81    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   82    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   83    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:   84    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   85    charge:   18.2210    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:   87    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   88    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   89    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   90    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:   91    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:   92    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   93    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   94    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:   95    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:   96    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:   97    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   98    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:   99    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:  100    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  101    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  102    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:  103    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:  104    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  105    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  106    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  107    charge:   18.2211    magn:   -0.0001    constr:    0.0000
     atom:  108    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:  109    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:  110    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:  111    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  112    charge:   18.2201    magn:   -0.0000    constr:    0.0000
     atom:  113    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  114    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  115    charge:   18.2212    magn:    0.0001    constr:    0.0000
     atom:  116    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  117    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  118    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  119    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:  120    charge:   18.2211    magn:    0.0000    constr:    0.0000
     atom:  121    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  122    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  123    charge:   18.2175    magn:    0.0000    constr:    0.0000
     atom:  124    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  125    charge:   18.2148    magn:    0.0064    constr:    0.0000
     atom:  126    charge:   18.2204    magn:   -0.0001    constr:    0.0000
     atom:  127    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  128    charge:   18.2148    magn:    0.0064    constr:    0.0000

     total cpu time spent up to now is    40389.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.6243-123.6236-123.6194-123.6193-123.6193-123.6193-123.6193
  -123.6193-123.6193-123.6186-123.6186-123.6186-123.6186-123.6186-123.6186
  -123.6181-123.6181-123.6181-123.6176-123.6176-123.6166-123.6166-123.6166
  -123.6166-123.6166-123.6166-123.6161-123.6161-123.6161-123.6161-123.6161
  -123.6161-123.6158-123.6132-123.6132-123.6132-123.6132-123.6132-123.6132
  -123.6127-123.6127-123.6127-123.6127-123.6127-123.6127-123.6086-123.6075
  -123.6075-123.6075-123.6070-123.6070-123.6024-123.6024-123.6024-123.6024
  -123.6024-123.6024-123.6018-123.6018-123.6018-123.6018-123.6018-123.6018
   -75.9564 -75.9564 -75.9564 -75.9557 -75.9557 -75.9557 -75.9514 -75.9514
   -75.9514 -75.9514 -75.9514 -75.9514 -75.9511 -75.9511 -75.9511 -75.9511
   -75.9511 -75.9511 -75.9511 -75.9511 -75.9510 -75.9510 -75.9510 -75.9510
   -75.9510 -75.9510 -75.9509 -75.9509 -75.9509 -75.9509 -75.9508 -75.9508
   -75.9508 -75.9508 -75.9508 -75.9508 -75.9508 -75.9506 -75.9506 -75.9506
   -75.9505 -75.9505 -75.9505 -75.9504 -75.9504 -75.9504 -75.9504 -75.9504
   -75.9504 -75.9501 -75.9501 -75.9495 -75.9495 -75.9495 -75.9493 -75.9492
   -75.9492 -75.9489 -75.9489 -75.9488 -75.9488 -75.9488 -75.9488 -75.9487
   -75.9487 -75.9487 -75.9487 -75.9487 -75.9486 -75.9486 -75.9486 -75.9486
   -75.9485 -75.9485 -75.9485 -75.9485 -75.9485 -75.9485 -75.9484 -75.9484
   -75.9484 -75.9484 -75.9483 -75.9483 -75.9483 -75.9483 -75.9483 -75.9483
   -75.9483 -75.9483 -75.9482 -75.9482 -75.9482 -75.9481 -75.9481 -75.9481
   -75.9478 -75.9478 -75.9478 -75.9457 -75.9457 -75.9457 -75.9456 -75.9456
   -75.9456 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9451
   -75.9451 -75.9450 -75.9450 -75.9450 -75.9449 -75.9449 -75.9449 -75.9449
   -75.9448 -75.9448 -75.9448 -75.9446 -75.9446 -75.9446 -75.9446 -75.9446
   -75.9446 -75.9445 -75.9445 -75.9445 -75.9444 -75.9444 -75.9444 -75.9403
   -75.9403 -75.9403 -75.9403 -75.9399 -75.9399 -75.9399 -75.9398 -75.9398
   -75.9398 -75.9397 -75.9396 -75.9394 -75.9394 -75.9394 -75.9390 -75.9390
   -75.9390 -75.9331 -75.9331 -75.9331 -75.9331 -75.9331 -75.9330 -75.9330
   -75.9330 -75.9330 -75.9330 -75.9330 -75.9330 -75.9323 -75.9323 -75.9322
   -75.9322 -75.9322 -75.9321 -75.9317 -75.9317 -75.9317 -75.9316 -75.9316
   -75.9316 -75.9306 -75.9306 -75.9306 -75.9306 -75.9306 -75.9306 -75.9303
   -75.9302 -75.9302 -75.9302 -75.9302 -75.9302 -75.8096 -44.4611 -44.4611
   -44.4611  -6.9542  -6.4499  -6.4409  -6.4391  -6.4391  -6.4391  -6.4339
    -6.4339  -6.4339  -6.2768  -6.2631  -6.2631  -6.2609  -6.2609  -6.2609
    -5.8545  -5.8439  -5.8439  -5.8439  -5.8416  -5.8416  -5.8415  -5.8403
    -5.8403  -5.8389  -5.8389  -5.8389  -5.7970  -5.7964  -5.7964  -5.7964
    -5.6394  -5.6394  -5.6394  -5.6350  -5.6262  -5.6262  -5.6262  -5.6260
    -5.6247  -5.6247  -5.6247  -5.6238  -5.6238  -5.6227  -5.6227  -5.6223
    -5.6223  -5.6223  -5.6222  -5.6222  -5.6222  -5.6032  -5.6032  -5.6032
    -5.4105  -5.4105  -5.4105  -5.4061  -5.4061  -5.4061  -5.3968  -5.3968
    -5.3968  -0.1828  -0.1828  -0.1828  -0.1753  -0.1736  -0.1736  -0.1709
    -0.1709  -0.1709  -0.1211  -0.1211  -0.1211  -0.1175  -0.1175  -0.1168
    -0.1168  -0.1168  -0.1158  -0.1158  -0.1155  -0.1138  -0.1138  -0.1138
    -0.1126  -0.1126  -0.1076  -0.1076  -0.1076  -0.0898  -0.0875  -0.0875
    -0.0875  -0.0838  -0.0802  -0.0802  -0.0802  -0.0739  -0.0739  -0.0731
    -0.0731  -0.0731  -0.0724  -0.0724  -0.0724  -0.0708  -0.0706  -0.0706
    -0.0693  -0.0693  -0.0693  -0.0683  -0.0683  -0.0683  -0.0671  -0.0671
    -0.0671  -0.0665  -0.0665  -0.0665  -0.0653  -0.0653  -0.0653  -0.0641
    -0.0641  -0.0641  -0.0602  -0.0600  -0.0600  -0.0547  -0.0547  -0.0547
    -0.0536  -0.0536  -0.0536  -0.0503  -0.0468  -0.0468  -0.0468  -0.0444
    -0.0444  -0.0384  -0.0384  -0.0384  -0.0371  -0.0371  -0.0371  -0.0353
    -0.0353  -0.0353  -0.0336  -0.0336  -0.0336  -0.0305  -0.0299  -0.0299
    -0.0273  -0.0273  -0.0273  -0.0269  -0.0269  -0.0269  -0.0260  -0.0260
    -0.0260  -0.0242   0.0040   0.0040   0.0116   0.0116   0.0116   0.0337
     0.0352   0.0352   0.0352   0.0355   0.0355   0.0355   0.0358   0.0358
     0.0358   0.0368   0.0368   0.0390   0.0390   0.0390   0.0447   0.0449
     0.0449   0.0449   0.0550   0.0550   0.0675   0.0675   0.0675   0.0744
     0.0744   0.0744   0.1160   0.1160   0.1160   0.1439   0.1439   0.1439
     0.1466   0.1466   0.1466   0.1525   0.1525   0.1532   0.1532   0.1532
     0.1534   0.1554   0.1554   0.1554   0.1563   0.1563   0.1563   0.1564
     0.1564   0.1564   0.1587   0.1587   0.1587   0.1587   0.1587   0.1591
     0.1591   0.1591   0.1599   0.1649   0.1649   0.1649   0.1680   0.1698
     0.1698   0.1698   0.1812   0.1812   0.2293   0.2293   0.2293   0.2397
     0.2416   0.2416   0.2478   0.2478   0.2478   0.2489   0.2492   0.2492
     0.2503   0.2503   0.2503   0.2532   0.2532   0.2537   0.2651   0.2651
     0.2651   0.2665   0.2665   0.2665   0.2676   0.2676   0.2676   0.2679
     0.2729   0.2729   0.2767   0.2767   0.2796   0.2796   0.2808   0.2808
     0.2808   0.2812   0.2812   0.2812   0.2845   0.2845   0.2845   0.2852
     0.2852   0.2852   0.2974   0.2974   0.3017   0.3017   0.3017   0.3041
     0.3041   0.3041   0.3091   0.3091   0.3091   0.3100   0.3100   0.3118
     0.3118   0.3138   0.3143   0.3143   0.3143   0.3152   0.3152   0.3152
     0.3163   0.3174   0.3174   0.3186   0.3186   0.3186   0.3193   0.3193
     0.3193   0.3214   0.3214   0.3215   0.3235   0.3264   0.3264   0.3264
     0.3416   0.3416   0.3474   0.3584   0.3584   0.3584   0.3704   0.3704
     0.3756   0.3760   0.3760   0.3760   0.3777   0.3777   0.3777   0.4563
     0.4563   0.4563   0.5225   0.5225   0.5234   0.5234   0.5234   0.5240
     0.5256   0.5256   0.5256   0.5266   0.5266   0.5266   0.5270   0.5271
     0.5272   0.5273   0.5273   0.5273   0.5305   0.5305   0.5305   0.5333
     0.5333   0.5333   0.5395   0.5802   0.5802   0.5802   0.7501   0.7501
     0.7501   0.7751   0.7751   0.7751   1.8468   1.8468   1.8468   1.8723
     2.5092   2.5092   2.5430   2.6606   2.6606   2.6606   2.6846   2.6846
     2.6934   2.6934   2.6934   2.6970   2.7122   2.7122   2.7287   2.7316
     2.7316   2.7316   2.7384   2.7384   2.7384   2.7415   2.7415   2.7415
     2.7426   2.7426   2.7474   2.7474   2.7474   2.7615   2.7615   2.7615
     2.9652   3.2890   3.2890   3.2890   3.3807   3.3807   3.3807   3.3863
     3.3863   3.3940   3.3940   3.3940   3.5557   4.5539   4.5539   4.5539
     4.5645   4.5645   4.7826   4.7826   4.7826   4.7898   4.8288   4.8288
     4.8288   4.8303   4.8481   4.9330   4.9330   4.9330   4.9559   4.9559
     4.9559   4.9892   4.9892   4.9892   4.9897   4.9897   5.1343   5.1343
     5.1343   5.1476   5.1476   5.1505   5.1505   5.1505   5.1505   5.1528
     5.1528   5.1528   5.2133   5.2165   5.2165   5.2590   5.2590   5.2590
     5.2978   5.2978   5.2978   5.3067   5.3067   5.3108   5.3132   5.3132
     5.3132   5.3140   5.3140   5.3140   5.3199   5.3199   5.3199   5.3274
     5.3274   5.3274   5.4096   5.6015   5.6015   5.6015   5.6059   5.6059
     5.6059   6.0674   6.0674   6.0674   6.2458   6.2458   6.3804   6.3804
     6.3804   6.3899   6.3899   6.3899   6.3907   6.3907   6.3907   6.3979
     6.3979   6.3979   6.3981   6.4026   6.4026   6.4072   6.4166   6.4166
     6.4166   6.6308   6.6308   6.6308   6.8363   6.8363   6.8363   6.8371
     6.8371   6.8371   6.8483   6.8483   6.8484   6.9324   6.9324   7.0816
     7.0816   7.0816   7.3080   7.3080   7.3080   7.3170   7.3233   7.3233
     7.3233   7.3465   7.3465   7.3465   7.3513   7.3513   7.3699   7.3699
     7.3699   7.6385   7.6385   7.6385   7.7219   7.7219   7.8853   7.8853
     7.8853   7.8859   7.8859   7.8859   7.8924   7.8924   7.9024   7.9024
     7.9024   8.2651   8.2651   8.4452   8.4452   8.4452   9.7598   9.7598
     9.7598  11.3652  11.9567  11.9567  11.9567  12.2603  12.2603  12.2603
    12.2906  12.5840  12.5912  12.5912  12.5912  12.6054  12.6054  12.6054
    12.6581  12.8225  12.8225  12.8424  13.1045  13.1045  13.1045  13.1053
    13.1138  13.1138  13.1182  13.1182  13.1182  13.1209  13.1209  13.1209
    13.1260  13.1260  13.1260  13.1261  13.1261  13.1261  13.1466  13.1466
    13.1510  13.1510  13.1510  13.1518  13.1730  13.1730  13.2354  13.2354
    13.2354  13.3045  13.9387  13.9387  13.9387  13.9480  13.9526  13.9526
    13.9782  13.9782  13.9782  13.9783  13.9783  13.9783  13.9935  13.9935
    14.0047  14.0047  14.0047  14.2550  14.8639  14.8639  14.8639  14.9493
    14.9493  14.9493  15.3174  15.3174  15.3174  15.4459  15.4459  15.4459
    15.5238  15.5238  15.5238  15.5338  15.5352  15.5352  15.5352  15.5448
    15.5448  15.5448  15.5496  15.5496  15.5496  15.5594  15.5594  15.5605
    15.5605  15.6149  15.6149  15.6149  15.7489  15.8914  15.8914  15.8914
    15.9086  15.9086  15.9142  15.9142  15.9142  15.9195  15.9195  15.9195
    15.9376  15.9376  16.0723  16.0723  16.0723  16.0761  16.0761  16.0843
    16.0843  16.0843  16.0906  16.0906  16.0906  16.0981  16.0981  16.1040
    16.1241  16.1241  16.1241  16.2072  16.2072  16.2072  16.2294  16.2294
    16.2294  16.2485  16.2485  16.2768  16.2768  16.2768  16.5315  16.6002
    16.6217  16.6217  16.6217  16.6555  16.6555  16.6555  16.6782  16.7277
    16.7277  16.7281  16.7366  16.7366  16.7407  16.7407  16.7407  16.7998
    16.7999  16.7999  16.9549  16.9549

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.6667   0.6667
     0.6667  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.6244-123.6237-123.6194-123.6193-123.6193-123.6193-123.6193
  -123.6193-123.6193-123.6186-123.6186-123.6186-123.6186-123.6186-123.6186
  -123.6182-123.6182-123.6182-123.6177-123.6177-123.6166-123.6166-123.6166
  -123.6166-123.6166-123.6166-123.6161-123.6161-123.6161-123.6161-123.6161
  -123.6161-123.6158-123.6131-123.6131-123.6131-123.6131-123.6131-123.6131
  -123.6127-123.6127-123.6126-123.6126-123.6126-123.6126-123.6085-123.6074
  -123.6074-123.6074-123.6069-123.6069-123.5979-123.5979-123.5979-123.5979
  -123.5979-123.5979-123.5973-123.5973-123.5973-123.5973-123.5973-123.5972
   -75.9565 -75.9565 -75.9565 -75.9558 -75.9558 -75.9558 -75.9515 -75.9514
   -75.9514 -75.9514 -75.9514 -75.9514 -75.9511 -75.9511 -75.9511 -75.9511
   -75.9511 -75.9511 -75.9511 -75.9511 -75.9510 -75.9509 -75.9509 -75.9509
   -75.9509 -75.9509 -75.9509 -75.9509 -75.9509 -75.9509 -75.9508 -75.9507
   -75.9507 -75.9507 -75.9507 -75.9507 -75.9507 -75.9506 -75.9506 -75.9506
   -75.9505 -75.9505 -75.9505 -75.9505 -75.9505 -75.9505 -75.9504 -75.9504
   -75.9504 -75.9503 -75.9503 -75.9497 -75.9497 -75.9497 -75.9496 -75.9496
   -75.9496 -75.9489 -75.9489 -75.9488 -75.9488 -75.9488 -75.9488 -75.9487
   -75.9487 -75.9487 -75.9487 -75.9487 -75.9487 -75.9487 -75.9487 -75.9486
   -75.9486 -75.9486 -75.9486 -75.9485 -75.9485 -75.9485 -75.9485 -75.9485
   -75.9485 -75.9484 -75.9484 -75.9484 -75.9484 -75.9483 -75.9483 -75.9483
   -75.9483 -75.9483 -75.9482 -75.9482 -75.9482 -75.9481 -75.9481 -75.9481
   -75.9478 -75.9478 -75.9478 -75.9457 -75.9457 -75.9457 -75.9457 -75.9457
   -75.9456 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9453 -75.9451
   -75.9451 -75.9450 -75.9450 -75.9450 -75.9449 -75.9449 -75.9449 -75.9449
   -75.9448 -75.9448 -75.9448 -75.9447 -75.9446 -75.9446 -75.9446 -75.9446
   -75.9446 -75.9445 -75.9445 -75.9445 -75.9444 -75.9444 -75.9444 -75.9404
   -75.9402 -75.9402 -75.9402 -75.9399 -75.9399 -75.9399 -75.9398 -75.9398
   -75.9398 -75.9397 -75.9397 -75.9393 -75.9393 -75.9393 -75.9389 -75.9389
   -75.9389 -75.9307 -75.9307 -75.9307 -75.9307 -75.9307 -75.9305 -75.9303
   -75.9303 -75.9302 -75.9302 -75.9302 -75.9302 -75.9299 -75.9299 -75.9299
   -75.9299 -75.9299 -75.9299 -75.9296 -75.9296 -75.9296 -75.9296 -75.9296
   -75.9296 -75.9293 -75.9293 -75.9293 -75.9293 -75.9293 -75.9293 -75.9288
   -75.9288 -75.9288 -75.9287 -75.9287 -75.9287 -72.2733 -39.7096 -39.7096
   -39.7096  -6.9497  -6.4493  -6.4380  -6.4380  -6.4380  -6.4317  -6.4317
    -6.4317  -6.4225  -6.2642  -6.2620  -6.2620  -6.2582  -6.2582  -6.2582
    -5.8451  -5.8421  -5.8421  -5.8421  -5.8406  -5.8406  -5.8405  -5.8394
    -5.8394  -5.8369  -5.8369  -5.8369  -5.7934  -5.7934  -5.7934  -5.7915
    -5.6397  -5.6397  -5.6397  -5.6321  -5.6245  -5.6245  -5.6245  -5.6233
    -5.6233  -5.6233  -5.6224  -5.6224  -5.6215  -5.6215  -5.6215  -5.6215
    -5.6215  -5.6214  -5.6214  -5.6214  -5.6160  -5.5936  -5.5936  -5.5936
    -5.4094  -5.4094  -5.4094  -5.4051  -5.4051  -5.4050  -5.3911  -5.3911
    -5.3911  -0.1824  -0.1824  -0.1824  -0.1728  -0.1725  -0.1725  -0.1702
    -0.1702  -0.1702  -0.1210  -0.1210  -0.1210  -0.1171  -0.1171  -0.1165
    -0.1165  -0.1165  -0.1150  -0.1150  -0.1146  -0.1132  -0.1132  -0.1132
    -0.1116  -0.1116  -0.1068  -0.1068  -0.1068  -0.0894  -0.0866  -0.0866
    -0.0866  -0.0811  -0.0784  -0.0784  -0.0784  -0.0738  -0.0738  -0.0728
    -0.0728  -0.0728  -0.0722  -0.0722  -0.0722  -0.0703  -0.0699  -0.0699
    -0.0687  -0.0687  -0.0687  -0.0678  -0.0678  -0.0678  -0.0666  -0.0666
    -0.0666  -0.0662  -0.0662  -0.0662  -0.0649  -0.0649  -0.0649  -0.0630
    -0.0630  -0.0630  -0.0593  -0.0592  -0.0592  -0.0537  -0.0537  -0.0537
    -0.0521  -0.0521  -0.0521  -0.0458  -0.0458  -0.0458  -0.0431  -0.0429
    -0.0429  -0.0379  -0.0379  -0.0379  -0.0366  -0.0366  -0.0366  -0.0343
    -0.0343  -0.0343  -0.0308  -0.0308  -0.0308  -0.0301  -0.0291  -0.0291
    -0.0265  -0.0265  -0.0265  -0.0254  -0.0254  -0.0254  -0.0246  -0.0246
    -0.0246  -0.0234   0.0092   0.0092   0.0131   0.0131   0.0131   0.0340
     0.0360   0.0360   0.0360   0.0362   0.0362   0.0362   0.0362   0.0362
     0.0362   0.0374   0.0374   0.0394   0.0394   0.0394   0.0467   0.0482
     0.0482   0.0482   0.0607   0.0607   0.0695   0.0695   0.0695   0.0754
     0.0754   0.0754   0.1188   0.1188   0.1188   0.1451   0.1451   0.1451
     0.1482   0.1482   0.1482   0.1529   0.1529   0.1536   0.1536   0.1536
     0.1537   0.1558   0.1558   0.1558   0.1569   0.1569   0.1569   0.1573
     0.1573   0.1573   0.1592   0.1592   0.1606   0.1606   0.1606   0.1608
     0.1610   0.1610   0.1610   0.1663   0.1663   0.1663   0.1717   0.1717
     0.1717   0.1766   0.1839   0.1839   0.2303   0.2303   0.2303   0.2405
     0.2432   0.2433   0.2485   0.2485   0.2485   0.2497   0.2497   0.2498
     0.2510   0.2510   0.2510   0.2539   0.2539   0.2553   0.2659   0.2659
     0.2659   0.2671   0.2671   0.2671   0.2682   0.2683   0.2683   0.2683
     0.2736   0.2736   0.2770   0.2770   0.2799   0.2799   0.2814   0.2814
     0.2814   0.2816   0.2816   0.2816   0.2858   0.2858   0.2858   0.2858
     0.2858   0.2858   0.2983   0.2983   0.3030   0.3030   0.3030   0.3047
     0.3047   0.3047   0.3103   0.3103   0.3104   0.3109   0.3109   0.3120
     0.3120   0.3141   0.3144   0.3144   0.3144   0.3153   0.3153   0.3153
     0.3166   0.3184   0.3184   0.3193   0.3193   0.3193   0.3208   0.3208
     0.3208   0.3229   0.3229   0.3229   0.3245   0.3282   0.3282   0.3283
     0.3423   0.3423   0.3491   0.3600   0.3600   0.3600   0.3710   0.3710
     0.3778   0.3778   0.3778   0.3788   0.3794   0.3794   0.3794   0.4610
     0.4610   0.4610   0.5245   0.5245   0.5245   0.5245   0.5245   0.5251
     0.5259   0.5259   0.5259   0.5279   0.5279   0.5279   0.5281   0.5281
     0.5281   0.5285   0.5285   0.5315   0.5315   0.5315   0.5320   0.5345
     0.5345   0.5345   0.5423   0.5814   0.5814   0.5814   0.7517   0.7517
     0.7517   0.7760   0.7760   0.7760   1.8559   1.8559   1.8559   1.8817
     2.5259   2.5259   2.5456   2.6841   2.6841   2.6841   2.6937   2.6937
     2.6956   2.6956   2.6956   2.6984   2.7258   2.7258   2.7288   2.7393
     2.7393   2.7393   2.7400   2.7400   2.7400   2.7433   2.7433   2.7433
     2.7528   2.7528   2.7600   2.7600   2.7600   2.7770   2.7770   2.7770
     3.0544   3.3221   3.3221   3.3221   3.3890   3.3890   3.3917   3.3917
     3.3917   3.4014   3.4014   3.4015   3.7126   4.7104   4.7104   4.7104
     4.7521   4.7521   4.7901   4.7924   4.7924   4.7924   4.8321   4.8365
     4.8365   4.8365   4.8722   4.9456   4.9456   4.9456   4.9614   4.9614
     4.9614   5.0695   5.0695   5.0695   5.0976   5.0976   5.1467   5.1467
     5.1467   5.1498   5.1498   5.1510   5.1537   5.1537   5.1537   5.1566
     5.1566   5.1566   5.2331   5.2444   5.2444   5.2791   5.2791   5.2791
     5.3040   5.3040   5.3040   5.3085   5.3085   5.3110   5.3156   5.3156
     5.3156   5.3184   5.3184   5.3184   5.3363   5.3363   5.3363   5.3417
     5.3417   5.3417   5.5490   5.6110   5.6110   5.6110   5.6202   5.6202
     5.6202   6.3117   6.3117   6.3117   6.3587   6.3587   6.3846   6.3846
     6.3846   6.3914   6.3914   6.3914   6.3988   6.3994   6.3994   6.3994
     6.4020   6.4020   6.4020   6.4080   6.4080   6.4099   6.4247   6.4247
     6.4247   6.7509   6.7509   6.7509   6.8382   6.8382   6.8382   6.8475
     6.8475   6.8475   6.8514   6.8514   6.8514   7.2072   7.2072   7.2072
     7.2438   7.2439   7.3093   7.3093   7.3093   7.3186   7.3278   7.3278
     7.3278   7.3515   7.3515   7.3515   7.3685   7.3685   7.3738   7.3738
     7.3738   7.7498   7.7498   7.7498   7.8726   7.8726   7.8864   7.8864
     7.8864   7.8883   7.8883   7.8883   7.8938   7.8938   7.9050   7.9050
     7.9050   8.4992   8.4992   8.4992  11.3775  11.8930  11.8930  11.8930
    12.2309  12.2309  12.2309  12.2975  12.3473  12.3473  12.5871  12.5941
    12.5941  12.5941  12.6074  12.6074  12.6074  12.6858  12.8463  12.8463
    12.8463  12.8485  12.8980  12.8980  13.1072  13.1072  13.1072  13.1088
    13.1195  13.1195  13.1232  13.1232  13.1232  13.1259  13.1259  13.1259
    13.1303  13.1303  13.1303  13.1321  13.1321  13.1321  13.1547  13.1681
    13.1681  13.1693  13.1693  13.1693  13.3379  13.6412  13.6412  13.7346
    13.7346  13.7346  13.9457  13.9457  13.9457  13.9508  13.9758  13.9758
    13.9854  13.9854  13.9854  13.9890  13.9890  13.9890  14.1385  14.1385
    14.1385  14.3396  14.5125  14.5125  14.8685  14.8685  14.8685  15.0497
    15.0497  15.0497  15.3293  15.3293  15.3293  15.4562  15.4562  15.4562
    15.5325  15.5325  15.5325  15.5369  15.5369  15.5369  15.5372  15.5491
    15.5491  15.5491  15.5543  15.5543  15.5543  15.5650  15.5650  15.6100
    15.6100  15.7427  15.7427  15.7427  15.7591  15.8959  15.8959  15.8959
    15.9212  15.9212  15.9241  15.9241  15.9241  15.9438  15.9438  15.9438
    15.9999  15.9999  16.0872  16.0872  16.0872  16.0889  16.0889  16.0889
    16.0902  16.0902  16.0961  16.0961  16.0961  16.1130  16.1471  16.1471
    16.1471  16.1639  16.1639  16.2117  16.2117  16.2117  16.2450  16.2450
    16.2450  16.3115  16.3115  16.3115  16.4236  16.4236  16.5506  16.6153
    16.6455  16.6455  16.6455  16.6605  16.6605  16.6605  16.6870  16.7298
    16.7298  16.7306  16.7420  16.7420  16.7753  16.7753  16.7753  16.8796
    16.8796  16.8796  16.9613  16.9613

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000  -0.0000
    -0.0000  -0.0000  -0.0000  -0.0000

     the Fermi energy is     9.8146 ev

!    total energy              =  -26824.71767873 Ry
     Harris-Foulkes estimate   =  -26824.71767914 Ry
     estimated scf accuracy    <       0.00000085 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.42 Bohr mag/cell

     convergence has been achieved in   7 iterations

     Using ACE for calculation of exact exchange

     total energy              =  -26824.74460471 Ry
     Harris-Foulkes estimate   =  -26824.74460511 Ry
     est. exchange err (dexx)  =       0.02692598 Ry
     - averaged Fock potential =    1122.81119615 Ry
     + Fock energy (ACE)       =    -562.09418626 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is    68555.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    69542.5 secs

     total energy              =  -26824.74782468 Ry
     Harris-Foulkes estimate   =  -26824.74867733 Ry
     estimated scf accuracy    <       0.00142343 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.47 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.57E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is    70072.2 secs

     total energy              =  -26824.74787020 Ry
     Harris-Foulkes estimate   =  -26824.74836150 Ry
     estimated scf accuracy    <       0.00078346 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.46 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.72E-08,  avg # of iterations =  3.5

     total cpu time spent up to now is    70532.1 secs

     total energy              =  -26824.74798397 Ry
     Harris-Foulkes estimate   =  -26824.74843087 Ry
     estimated scf accuracy    <       0.00152260 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.48 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.72E-08,  avg # of iterations =  2.5

     total cpu time spent up to now is    70956.4 secs

     total energy              =  -26824.74819462 Ry
     Harris-Foulkes estimate   =  -26824.74820016 Ry
     estimated scf accuracy    <       0.00001182 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.47 Bohr mag/cell

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.12E-10,  avg # of iterations =  3.0

     Magnetic moment per site:
     atom:    1    charge:    3.0848    magn:   -0.0286    constr:    0.0000
     atom:    2    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:    3    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    3.0679    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:    6    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:    8    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:    9    charge:    3.0848    magn:   -0.0286    constr:    0.0000
     atom:   10    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   11    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   12    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   13    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   14    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   15    charge:    3.0848    magn:   -0.0286    constr:    0.0000
     atom:   16    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   17    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   18    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   19    charge:    3.0848    magn:   -0.0286    constr:    0.0000
     atom:   20    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   21    charge:    3.0677    magn:   -0.0005    constr:    0.0000
     atom:   22    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   23    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.0679    magn:    0.0000    constr:    0.0000
     atom:   25    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   26    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   27    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   28    charge:    3.0677    magn:   -0.0005    constr:    0.0000
     atom:   29    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   30    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   31    charge:    3.0682    magn:   -0.0002    constr:    0.0000
     atom:   32    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.0677    magn:   -0.0005    constr:    0.0000
     atom:   34    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   35    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   36    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   37    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   38    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   39    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   40    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   41    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   42    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   43    charge:    3.0682    magn:   -0.0002    constr:    0.0000
     atom:   44    charge:    3.0679    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   48    charge:    3.0679    magn:    0.0000    constr:    0.0000
     atom:   49    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   50    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   51    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.0637    magn:    0.0000    constr:    0.0000
     atom:   53    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   55    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   56    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   58    charge:    3.0677    magn:   -0.0005    constr:    0.0000
     atom:   59    charge:    3.0676    magn:   -0.0001    constr:    0.0000
     atom:   60    charge:    3.0682    magn:   -0.0002    constr:    0.0000
     atom:   61    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   62    charge:    3.0682    magn:   -0.0002    constr:    0.0000
     atom:   63    charge:    3.0680    magn:   -0.0000    constr:    0.0000
     atom:   64    charge:    3.0666    magn:   -0.0002    constr:    0.0000
     atom:   65    charge:   13.9105    magn:    3.1692    constr:    0.0000
     atom:   66    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:   67    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:   68    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   69    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:   70    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   71    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   72    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:   73    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:   74    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   75    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   76    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:   77    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   78    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   79    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:   80    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:   81    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   82    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   83    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:   84    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   85    charge:   18.2206    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   87    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   88    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   89    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   90    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:   91    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   92    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   93    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   94    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:   95    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   96    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:   97    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   98    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   99    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:  100    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  101    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  102    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:  103    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:  104    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  105    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  106    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  107    charge:   18.2207    magn:   -0.0001    constr:    0.0000
     atom:  108    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:  109    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:  110    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:  111    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  112    charge:   18.2199    magn:    0.0000    constr:    0.0000
     atom:  113    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  114    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  115    charge:   18.2210    magn:    0.0001    constr:    0.0000
     atom:  116    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  117    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  118    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  119    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:  120    charge:   18.2208    magn:    0.0000    constr:    0.0000
     atom:  121    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  122    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  123    charge:   18.2172    magn:    0.0000    constr:    0.0000
     atom:  124    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  125    charge:   18.2145    magn:    0.0061    constr:    0.0000
     atom:  126    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  127    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  128    charge:   18.2145    magn:    0.0061    constr:    0.0000

     total cpu time spent up to now is    71497.4 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5887-123.5871-123.5847-123.5845-123.5845-123.5845-123.5845
  -123.5844-123.5844-123.5838-123.5838-123.5838-123.5838-123.5838-123.5838
  -123.5835-123.5835-123.5835-123.5833-123.5830-123.5830-123.5826-123.5826
  -123.5826-123.5826-123.5826-123.5826-123.5822-123.5822-123.5822-123.5822
  -123.5822-123.5822-123.5781-123.5781-123.5781-123.5781-123.5781-123.5781
  -123.5777-123.5777-123.5777-123.5777-123.5776-123.5776-123.5752-123.5743
  -123.5743-123.5743-123.5739-123.5739-123.5699-123.5699-123.5699-123.5699
  -123.5699-123.5699-123.5693-123.5693-123.5693-123.5693-123.5693-123.5693
   -75.9429 -75.9429 -75.9429 -75.9414 -75.9414 -75.9414 -75.9388 -75.9388
   -75.9388 -75.9388 -75.9388 -75.9387 -75.9384 -75.9384 -75.9384 -75.9384
   -75.9384 -75.9384 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383
   -75.9383 -75.9383 -75.9383 -75.9382 -75.9382 -75.9382 -75.9382 -75.9382
   -75.9382 -75.9381 -75.9381 -75.9381 -75.9381 -75.9381 -75.9381 -75.9381
   -75.9380 -75.9380 -75.9380 -75.9378 -75.9378 -75.9378 -75.9378 -75.9378
   -75.9378 -75.9376 -75.9376 -75.9374 -75.9374 -75.9374 -75.9371 -75.9371
   -75.9371 -75.9369 -75.9369 -75.9369 -75.9369 -75.9369 -75.9369 -75.9369
   -75.9369 -75.9369 -75.9368 -75.9368 -75.9367 -75.9367 -75.9367 -75.9367
   -75.9367 -75.9367 -75.9367 -75.9366 -75.9366 -75.9366 -75.9366 -75.9366
   -75.9366 -75.9365 -75.9365 -75.9365 -75.9365 -75.9365 -75.9365 -75.9365
   -75.9365 -75.9365 -75.9363 -75.9363 -75.9363 -75.9363 -75.9363 -75.9363
   -75.9358 -75.9358 -75.9358 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327
   -75.9327 -75.9324 -75.9324 -75.9324 -75.9323 -75.9323 -75.9323 -75.9321
   -75.9321 -75.9320 -75.9320 -75.9320 -75.9319 -75.9319 -75.9319 -75.9319
   -75.9318 -75.9318 -75.9318 -75.9317 -75.9317 -75.9317 -75.9317 -75.9316
   -75.9316 -75.9316 -75.9316 -75.9316 -75.9315 -75.9315 -75.9315 -75.9293
   -75.9290 -75.9290 -75.9290 -75.9288 -75.9288 -75.9288 -75.9287 -75.9287
   -75.9287 -75.9286 -75.9286 -75.9283 -75.9283 -75.9283 -75.9279 -75.9279
   -75.9279 -75.9224 -75.9224 -75.9224 -75.9224 -75.9224 -75.9224 -75.9224
   -75.9224 -75.9224 -75.9224 -75.9224 -75.9224 -75.9218 -75.9218 -75.9218
   -75.9218 -75.9218 -75.9217 -75.9213 -75.9213 -75.9213 -75.9212 -75.9212
   -75.9212 -75.9205 -75.9205 -75.9205 -75.9204 -75.9204 -75.9204 -75.9202
   -75.9201 -75.9201 -75.9201 -75.9201 -75.9201 -75.8102 -44.4927 -44.4926
   -44.4926  -6.9437  -6.4389  -6.4287  -6.4287  -6.4287  -6.4281  -6.4231
    -6.4231  -6.4231  -6.2645  -6.2527  -6.2527  -6.2497  -6.2497  -6.2497
    -5.8428  -5.8335  -5.8335  -5.8335  -5.8316  -5.8316  -5.8316  -5.8304
    -5.8304  -5.8281  -5.8281  -5.8281  -5.7881  -5.7873  -5.7873  -5.7873
    -5.6295  -5.6295  -5.6295  -5.6246  -5.6164  -5.6163  -5.6163  -5.6160
    -5.6149  -5.6148  -5.6148  -5.6146  -5.6146  -5.6136  -5.6136  -5.6136
    -5.6132  -5.6132  -5.6132  -5.6132  -5.6132  -5.5897  -5.5897  -5.5897
    -5.4012  -5.4012  -5.4012  -5.3967  -5.3967  -5.3967  -5.3859  -5.3859
    -5.3859  -0.1810  -0.1810  -0.1810  -0.1719  -0.1702  -0.1702  -0.1684
    -0.1684  -0.1684  -0.1196  -0.1196  -0.1196  -0.1162  -0.1162  -0.1158
    -0.1158  -0.1158  -0.1133  -0.1133  -0.1133  -0.1127  -0.1127  -0.1116
    -0.1116  -0.1115  -0.1066  -0.1066  -0.1066  -0.0870  -0.0850  -0.0850
    -0.0850  -0.0816  -0.0786  -0.0786  -0.0786  -0.0723  -0.0723  -0.0717
    -0.0717  -0.0717  -0.0710  -0.0710  -0.0710  -0.0688  -0.0688  -0.0685
    -0.0672  -0.0672  -0.0672  -0.0666  -0.0666  -0.0666  -0.0654  -0.0654
    -0.0654  -0.0650  -0.0650  -0.0650  -0.0639  -0.0639  -0.0639  -0.0626
    -0.0626  -0.0626  -0.0590  -0.0587  -0.0587  -0.0534  -0.0534  -0.0534
    -0.0525  -0.0525  -0.0525  -0.0489  -0.0459  -0.0459  -0.0459  -0.0433
    -0.0433  -0.0381  -0.0381  -0.0381  -0.0368  -0.0368  -0.0368  -0.0350
    -0.0350  -0.0350  -0.0332  -0.0332  -0.0332  -0.0296  -0.0293  -0.0293
    -0.0274  -0.0274  -0.0274  -0.0271  -0.0271  -0.0271  -0.0252  -0.0252
    -0.0252  -0.0239   0.0043   0.0043   0.0115   0.0115   0.0115   0.0341
     0.0353   0.0353   0.0353   0.0354   0.0354   0.0354   0.0358   0.0358
     0.0358   0.0367   0.0367   0.0385   0.0385   0.0385   0.0437   0.0446
     0.0446   0.0446   0.0546   0.0546   0.0677   0.0677   0.0677   0.0745
     0.0745   0.0745   0.1164   0.1164   0.1164   0.1438   0.1438   0.1438
     0.1467   0.1467   0.1467   0.1538   0.1538   0.1544   0.1544   0.1544
     0.1544   0.1563   0.1564   0.1564   0.1569   0.1569   0.1569   0.1571
     0.1571   0.1571   0.1590   0.1590   0.1590   0.1597   0.1597   0.1605
     0.1605   0.1605   0.1606   0.1664   0.1664   0.1664   0.1692   0.1712
     0.1712   0.1712   0.1821   0.1821   0.2293   0.2293   0.2293   0.2394
     0.2412   0.2412   0.2480   0.2480   0.2480   0.2489   0.2497   0.2497
     0.2504   0.2504   0.2504   0.2535   0.2535   0.2537   0.2641   0.2641
     0.2641   0.2656   0.2656   0.2656   0.2666   0.2666   0.2666   0.2667
     0.2714   0.2714   0.2766   0.2766   0.2795   0.2795   0.2803   0.2803
     0.2803   0.2806   0.2806   0.2806   0.2833   0.2833   0.2833   0.2841
     0.2841   0.2841   0.2965   0.2965   0.3012   0.3012   0.3012   0.3038
     0.3038   0.3038   0.3085   0.3085   0.3085   0.3089   0.3089   0.3120
     0.3120   0.3132   0.3134   0.3134   0.3134   0.3148   0.3148   0.3148
     0.3154   0.3157   0.3157   0.3177   0.3177   0.3177   0.3183   0.3183
     0.3183   0.3201   0.3201   0.3201   0.3221   0.3247   0.3247   0.3247
     0.3411   0.3411   0.3464   0.3581   0.3581   0.3581   0.3701   0.3701
     0.3752   0.3757   0.3757   0.3757   0.3774   0.3774   0.3774   0.4556
     0.4556   0.4556   0.5222   0.5222   0.5235   0.5235   0.5235   0.5240
     0.5258   0.5258   0.5258   0.5266   0.5266   0.5266   0.5266   0.5267
     0.5267   0.5269   0.5269   0.5269   0.5298   0.5298   0.5298   0.5327
     0.5327   0.5327   0.5389   0.5803   0.5803   0.5803   0.7480   0.7480
     0.7480   0.7727   0.7727   0.7727   1.8607   1.8607   1.8607   1.8858
     2.5215   2.5215   2.5552   2.6731   2.6731   2.6731   2.7015   2.7015
     2.7104   2.7104   2.7104   2.7130   2.7249   2.7249   2.7414   2.7443
     2.7443   2.7443   2.7509   2.7509   2.7509   2.7534   2.7534   2.7534
     2.7550   2.7550   2.7604   2.7604   2.7604   2.7751   2.7751   2.7751
     2.9780   3.2995   3.2995   3.2995   3.3917   3.3917   3.3917   3.3970
     3.3970   3.4051   3.4051   3.4051   3.5670   4.5563   4.5563   4.5563
     4.5615   4.5615   4.7899   4.7899   4.7899   4.7965   4.8255   4.8256
     4.8256   4.8256   4.8543   4.9377   4.9377   4.9377   4.9602   4.9602
     4.9602   4.9880   4.9880   4.9923   4.9923   4.9923   5.1369   5.1369
     5.1369   5.1522   5.1522   5.1522   5.1526   5.1528   5.1528   5.1557
     5.1557   5.1557   5.2181   5.2181   5.2183   5.2604   5.2604   5.2604
     5.2993   5.2993   5.2993   5.3076   5.3076   5.3115   5.3137   5.3137
     5.3137   5.3152   5.3152   5.3152   5.3210   5.3210   5.3210   5.3292
     5.3292   5.3292   5.4115   5.5983   5.5983   5.5983   5.6024   5.6024
     5.6024   6.0565   6.0565   6.0565   6.2339   6.2339   6.3751   6.3751
     6.3751   6.3843   6.3843   6.3843   6.3846   6.3846   6.3846   6.3919
     6.3919   6.3919   6.3921   6.3967   6.3967   6.4005   6.4108   6.4108
     6.4108   6.6211   6.6211   6.6211   6.8297   6.8297   6.8297   6.8299
     6.8299   6.8299   6.8411   6.8411   6.8411   6.9066   6.9066   7.0699
     7.0699   7.0699   7.2985   7.2985   7.2985   7.3071   7.3142   7.3142
     7.3142   7.3367   7.3367   7.3367   7.3411   7.3411   7.3601   7.3601
     7.3601   7.6247   7.6247   7.6247   7.6994   7.6994   7.8734   7.8734
     7.8734   7.8741   7.8741   7.8741   7.8801   7.8801   7.8903   7.8903
     7.8903   8.2199   8.2199   8.4280   8.4280   8.4280   9.7251   9.7251
     9.7252  11.4091  11.9722  11.9722  11.9722  12.2915  12.2915  12.2915
    12.3214  12.6171  12.6246  12.6246  12.6246  12.6384  12.6384  12.6384
    12.6890  12.8384  12.8384  12.8596  13.1218  13.1218  13.1218  13.1227
    13.1312  13.1312  13.1356  13.1356  13.1356  13.1384  13.1384  13.1384
    13.1432  13.1432  13.1432  13.1436  13.1436  13.1436  13.1644  13.1644
    13.1699  13.1699  13.1699  13.1717  13.1908  13.1908  13.2524  13.2524
    13.2524  13.3206  13.9590  13.9590  13.9590  13.9684  13.9715  13.9715
    14.0007  14.0007  14.0007  14.0012  14.0012  14.0013  14.0156  14.0156
    14.0271  14.0271  14.0271  14.2722  14.8689  14.8689  14.8689  14.9536
    14.9536  14.9536  15.3360  15.3360  15.3360  15.4598  15.4598  15.4598
    15.5349  15.5349  15.5349  15.5447  15.5461  15.5461  15.5461  15.5552
    15.5552  15.5552  15.5606  15.5606  15.5606  15.5698  15.5698  15.5715
    15.5715  15.6256  15.6256  15.6256  15.7607  15.9019  15.9019  15.9019
    15.9190  15.9190  15.9247  15.9247  15.9247  15.9383  15.9383  15.9383
    15.9553  15.9553  16.0870  16.0870  16.0870  16.0907  16.0907  16.0988
    16.0988  16.0988  16.1050  16.1050  16.1050  16.1125  16.1125  16.1170
    16.1383  16.1383  16.1383  16.2191  16.2191  16.2191  16.2409  16.2409
    16.2409  16.2594  16.2594  16.2881  16.2881  16.2881  16.5430  16.6121
    16.6340  16.6340  16.6340  16.6668  16.6668  16.6668  16.6871  16.7350
    16.7350  16.7353  16.7442  16.7442  16.7481  16.7481  16.7481  16.8078
    16.8078  16.8078  16.9698  16.9698

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.6667   0.6667
     0.6667  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5888-123.5872-123.5848-123.5845-123.5845-123.5845-123.5845
  -123.5845-123.5845-123.5839-123.5839-123.5839-123.5839-123.5839-123.5839
  -123.5836-123.5836-123.5836-123.5834-123.5832-123.5832-123.5826-123.5826
  -123.5826-123.5826-123.5826-123.5826-123.5822-123.5822-123.5822-123.5822
  -123.5822-123.5822-123.5781-123.5781-123.5781-123.5781-123.5781-123.5781
  -123.5777-123.5777-123.5777-123.5777-123.5777-123.5777-123.5752-123.5743
  -123.5743-123.5743-123.5739-123.5739-123.5663-123.5663-123.5663-123.5663
  -123.5663-123.5663-123.5658-123.5658-123.5658-123.5658-123.5658-123.5658
   -75.9431 -75.9431 -75.9431 -75.9415 -75.9415 -75.9415 -75.9389 -75.9388
   -75.9388 -75.9388 -75.9388 -75.9388 -75.9387 -75.9385 -75.9385 -75.9385
   -75.9384 -75.9384 -75.9384 -75.9384 -75.9384 -75.9384 -75.9384 -75.9384
   -75.9383 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383 -75.9383
   -75.9383 -75.9382 -75.9381 -75.9381 -75.9381 -75.9381 -75.9381 -75.9381
   -75.9380 -75.9380 -75.9380 -75.9380 -75.9380 -75.9380 -75.9379 -75.9379
   -75.9379 -75.9379 -75.9379 -75.9376 -75.9376 -75.9375 -75.9373 -75.9373
   -75.9373 -75.9371 -75.9371 -75.9371 -75.9369 -75.9369 -75.9369 -75.9369
   -75.9369 -75.9369 -75.9369 -75.9369 -75.9369 -75.9369 -75.9368 -75.9367
   -75.9367 -75.9367 -75.9367 -75.9367 -75.9367 -75.9367 -75.9366 -75.9366
   -75.9366 -75.9366 -75.9365 -75.9365 -75.9365 -75.9365 -75.9365 -75.9365
   -75.9365 -75.9365 -75.9364 -75.9364 -75.9364 -75.9363 -75.9363 -75.9363
   -75.9363 -75.9363 -75.9363 -75.9328 -75.9328 -75.9328 -75.9328 -75.9328
   -75.9328 -75.9325 -75.9325 -75.9325 -75.9324 -75.9324 -75.9324 -75.9321
   -75.9321 -75.9321 -75.9321 -75.9321 -75.9320 -75.9320 -75.9320 -75.9319
   -75.9319 -75.9319 -75.9319 -75.9318 -75.9318 -75.9318 -75.9318 -75.9318
   -75.9318 -75.9317 -75.9317 -75.9317 -75.9316 -75.9316 -75.9316 -75.9293
   -75.9290 -75.9290 -75.9290 -75.9288 -75.9288 -75.9288 -75.9286 -75.9286
   -75.9286 -75.9286 -75.9286 -75.9282 -75.9282 -75.9282 -75.9279 -75.9279
   -75.9279 -75.9214 -75.9214 -75.9214 -75.9214 -75.9214 -75.9213 -75.9210
   -75.9210 -75.9210 -75.9209 -75.9209 -75.9209 -75.9203 -75.9202 -75.9202
   -75.9202 -75.9202 -75.9202 -75.9201 -75.9201 -75.9201 -75.9201 -75.9201
   -75.9201 -75.9200 -75.9200 -75.9200 -75.9200 -75.9200 -75.9200 -75.9196
   -75.9196 -75.9196 -75.9196 -75.9196 -75.9196 -72.1445 -39.5431 -39.5431
   -39.5431  -6.9408  -6.4389  -6.4285  -6.4285  -6.4285  -6.4226  -6.4226
    -6.4226  -6.4167  -6.2573  -6.2525  -6.2525  -6.2494  -6.2494  -6.2494
    -5.8378  -5.8336  -5.8336  -5.8336  -5.8316  -5.8316  -5.8316  -5.8304
    -5.8304  -5.8285  -5.8285  -5.8285  -5.7868  -5.7868  -5.7868  -5.7850
    -5.6302  -5.6302  -5.6302  -5.6235  -5.6163  -5.6163  -5.6163  -5.6148
    -5.6148  -5.6148  -5.6144  -5.6144  -5.6136  -5.6136  -5.6136  -5.6132
    -5.6132  -5.6132  -5.6130  -5.6130  -5.6108  -5.5913  -5.5913  -5.5913
    -5.4015  -5.4015  -5.4015  -5.3968  -5.3968  -5.3968  -5.3872  -5.3872
    -5.3872  -0.1807  -0.1807  -0.1807  -0.1700  -0.1695  -0.1695  -0.1678
    -0.1678  -0.1678  -0.1197  -0.1197  -0.1197  -0.1160  -0.1160  -0.1157
    -0.1157  -0.1157  -0.1129  -0.1129  -0.1129  -0.1121  -0.1121  -0.1108
    -0.1108  -0.1107  -0.1060  -0.1060  -0.1060  -0.0868  -0.0845  -0.0845
    -0.0845  -0.0795  -0.0771  -0.0771  -0.0771  -0.0723  -0.0723  -0.0715
    -0.0715  -0.0715  -0.0708  -0.0708  -0.0708  -0.0684  -0.0684  -0.0683
    -0.0669  -0.0669  -0.0669  -0.0662  -0.0662  -0.0662  -0.0651  -0.0651
    -0.0651  -0.0648  -0.0648  -0.0648  -0.0637  -0.0637  -0.0637  -0.0618
    -0.0618  -0.0618  -0.0584  -0.0582  -0.0582  -0.0528  -0.0528  -0.0528
    -0.0515  -0.0515  -0.0515  -0.0453  -0.0453  -0.0453  -0.0433  -0.0422
    -0.0422  -0.0379  -0.0379  -0.0379  -0.0366  -0.0366  -0.0366  -0.0344
    -0.0344  -0.0344  -0.0315  -0.0315  -0.0315  -0.0294  -0.0289  -0.0289
    -0.0270  -0.0270  -0.0270  -0.0262  -0.0261  -0.0261  -0.0243  -0.0243
    -0.0242  -0.0234   0.0085   0.0085   0.0125   0.0125   0.0125   0.0342
     0.0357   0.0357   0.0357   0.0359   0.0359   0.0359   0.0359   0.0359
     0.0359   0.0370   0.0370   0.0386   0.0386   0.0386   0.0451   0.0469
     0.0469   0.0469   0.0588   0.0588   0.0690   0.0690   0.0690   0.0751
     0.0751   0.0751   0.1183   0.1183   0.1183   0.1447   0.1447   0.1447
     0.1478   0.1478   0.1478   0.1540   0.1540   0.1546   0.1548   0.1548
     0.1548   0.1566   0.1566   0.1566   0.1575   0.1575   0.1575   0.1576
     0.1576   0.1576   0.1600   0.1600   0.1603   0.1603   0.1603   0.1612
     0.1617   0.1617   0.1617   0.1674   0.1674   0.1674   0.1725   0.1725
     0.1725   0.1766   0.1843   0.1843   0.2300   0.2300   0.2300   0.2400
     0.2423   0.2423   0.2485   0.2485   0.2485   0.2497   0.2500   0.2500
     0.2509   0.2509   0.2509   0.2540   0.2540   0.2548   0.2647   0.2647
     0.2647   0.2660   0.2660   0.2660   0.2668   0.2670   0.2670   0.2670
     0.2719   0.2719   0.2768   0.2768   0.2796   0.2796   0.2807   0.2807
     0.2807   0.2809   0.2809   0.2809   0.2842   0.2842   0.2842   0.2846
     0.2846   0.2846   0.2972   0.2972   0.3023   0.3023   0.3023   0.3042
     0.3042   0.3042   0.3092   0.3092   0.3093   0.3095   0.3095   0.3121
     0.3121   0.3133   0.3135   0.3135   0.3135   0.3148   0.3148   0.3148
     0.3156   0.3163   0.3163   0.3181   0.3181   0.3181   0.3194   0.3194
     0.3194   0.3212   0.3212   0.3212   0.3230   0.3261   0.3261   0.3261
     0.3416   0.3416   0.3476   0.3592   0.3592   0.3592   0.3705   0.3705
     0.3769   0.3769   0.3769   0.3780   0.3785   0.3785   0.3785   0.4589
     0.4589   0.4589   0.5239   0.5239   0.5243   0.5243   0.5243   0.5250
     0.5259   0.5259   0.5259   0.5273   0.5273   0.5273   0.5274   0.5274
     0.5274   0.5276   0.5276   0.5305   0.5305   0.5305   0.5311   0.5336
     0.5336   0.5336   0.5407   0.5812   0.5812   0.5812   0.7493   0.7493
     0.7493   0.7732   0.7732   0.7732   1.8685   1.8685   1.8685   1.8945
     2.5373   2.5373   2.5576   2.6960   2.6960   2.6960   2.7102   2.7102
     2.7117   2.7117   2.7117   2.7140   2.7372   2.7372   2.7412   2.7512
     2.7512   2.7512   2.7515   2.7515   2.7515   2.7549   2.7549   2.7549
     2.7636   2.7636   2.7702   2.7702   2.7702   2.7872   2.7872   2.7872
     3.0627   3.3325   3.3325   3.3325   3.3986   3.3986   3.4008   3.4008
     3.4008   3.4105   3.4105   3.4105   3.7127   4.7165   4.7165   4.7165
     4.7465   4.7465   4.7962   4.7974   4.7974   4.7974   4.8266   4.8312
     4.8312   4.8312   4.8756   4.9479   4.9479   4.9479   4.9640   4.9640
     4.9640   5.0753   5.0753   5.0753   5.0986   5.0986   5.1466   5.1466
     5.1466   5.1521   5.1542   5.1542   5.1542   5.1546   5.1546   5.1577
     5.1577   5.1577   5.2348   5.2447   5.2447   5.2796   5.2796   5.2796
     5.3037   5.3038   5.3038   5.3086   5.3086   5.3111   5.3154   5.3154
     5.3154   5.3185   5.3185   5.3185   5.3351   5.3351   5.3351   5.3379
     5.3379   5.3379   5.5376   5.6054   5.6054   5.6054   5.6149   5.6149
     5.6149   6.3065   6.3065   6.3065   6.3518   6.3518   6.3755   6.3755
     6.3755   6.3845   6.3845   6.3845   6.3922   6.3924   6.3924   6.3924
     6.3939   6.3939   6.3939   6.4008   6.4008   6.4023   6.4155   6.4155
     6.4155   6.7447   6.7447   6.7447   6.8290   6.8290   6.8290   6.8376
     6.8376   6.8376   6.8424   6.8424   6.8424   7.1992   7.1992   7.1992
     7.2340   7.2340   7.2979   7.2979   7.2979   7.3079   7.3161   7.3161
     7.3161   7.3412   7.3412   7.3412   7.3576   7.3576   7.3613   7.3613
     7.3613   7.7394   7.7394   7.7394   7.8596   7.8596   7.8725   7.8725
     7.8725   7.8750   7.8750   7.8750   7.8810   7.8810   7.8908   7.8908
     7.8908   8.4833   8.4833   8.4833  11.4207  11.9120  11.9120  11.9120
    12.2632  12.2632  12.2632  12.3282  12.3971  12.3971  12.6195  12.6273
    12.6273  12.6273  12.6393  12.6393  12.6393  12.7144  12.8662  12.8948
    12.8948  12.8948  12.9175  12.9175  13.1239  13.1239  13.1239  13.1256
    13.1365  13.1365  13.1402  13.1402  13.1402  13.1424  13.1424  13.1424
    13.1468  13.1468  13.1468  13.1483  13.1483  13.1483  13.1738  13.1873
    13.1873  13.1895  13.1895  13.1895  13.3545  13.6719  13.6720  13.7918
    13.7918  13.7918  13.9649  13.9649  13.9649  13.9708  13.9965  13.9965
    14.0071  14.0071  14.0071  14.0094  14.0094  14.0094  14.1821  14.1821
    14.1821  14.3557  14.5598  14.5598  14.8719  14.8719  14.8719  15.0631
    15.0631  15.0631  15.3473  15.3473  15.3473  15.4652  15.4652  15.4652
    15.5422  15.5422  15.5422  15.5473  15.5473  15.5473  15.5477  15.5589
    15.5589  15.5589  15.5643  15.5643  15.5643  15.5751  15.5751  15.6218
    15.6218  15.7616  15.7616  15.7616  15.7713  15.9058  15.9058  15.9058
    15.9347  15.9347  15.9410  15.9410  15.9410  15.9567  15.9567  15.9567
    16.0151  16.0151  16.1010  16.1010  16.1010  16.1035  16.1035  16.1035
    16.1037  16.1037  16.1096  16.1096  16.1096  16.1253  16.1589  16.1589
    16.1589  16.1772  16.1772  16.2223  16.2223  16.2223  16.2554  16.2554
    16.2554  16.3230  16.3230  16.3230  16.4394  16.4394  16.5612  16.6260
    16.6559  16.6559  16.6559  16.6708  16.6708  16.6708  16.6949  16.7365
    16.7365  16.7371  16.7484  16.7484  16.7813  16.7813  16.7813  16.8901
    16.8901  16.8901  16.9752  16.9752

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000  -0.0000
    -0.0000  -0.0000  -0.0000  -0.0000

     the Fermi energy is     9.7800 ev

!    total energy              =  -26824.74819543 Ry
     Harris-Foulkes estimate   =  -26824.74819877 Ry
     estimated scf accuracy    <       0.00000388 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.47 Bohr mag/cell

     convergence has been achieved in   5 iterations

     Using ACE for calculation of exact exchange

     total energy              =  -26824.74874515 Ry
     Harris-Foulkes estimate   =  -26824.74874849 Ry
     est. exchange err (dexx)  =       0.00054972 Ry
     - averaged Fock potential =    1124.35983105 Ry
     + Fock energy (ACE)       =    -562.26619451 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is    99633.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.12E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is   100606.1 secs

     total energy              =  -26824.74881331 Ry
     Harris-Foulkes estimate   =  -26824.74885877 Ry
     estimated scf accuracy    <       0.00006856 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.13E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   101156.1 secs

     total energy              =  -26824.74881555 Ry
     Harris-Foulkes estimate   =  -26824.74886447 Ry
     estimated scf accuracy    <       0.00009635 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.13E-09,  avg # of iterations =  2.5

     Magnetic moment per site:
     atom:    1    charge:    3.0850    magn:   -0.0299    constr:    0.0000
     atom:    2    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:    3    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    3.0680    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:    6    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:    8    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:    9    charge:    3.0850    magn:   -0.0299    constr:    0.0000
     atom:   10    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   11    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   12    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   13    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   14    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   15    charge:    3.0850    magn:   -0.0299    constr:    0.0000
     atom:   16    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   17    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   18    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   19    charge:    3.0850    magn:   -0.0299    constr:    0.0000
     atom:   20    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   21    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   22    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   23    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.0680    magn:    0.0000    constr:    0.0000
     atom:   25    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   26    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   27    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   28    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   29    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   30    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   31    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   32    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   34    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   35    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   36    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   37    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   38    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   39    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   40    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   41    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   42    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   43    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   44    charge:    3.0680    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   48    charge:    3.0680    magn:    0.0000    constr:    0.0000
     atom:   49    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   50    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   51    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   53    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   55    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   56    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   58    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   59    charge:    3.0680    magn:   -0.0001    constr:    0.0000
     atom:   60    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   61    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   62    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   63    charge:    3.0683    magn:   -0.0000    constr:    0.0000
     atom:   64    charge:    3.0668    magn:   -0.0002    constr:    0.0000
     atom:   65    charge:   13.9113    magn:    3.1809    constr:    0.0000
     atom:   66    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   67    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   68    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   69    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   70    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   71    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   72    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:   73    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   74    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   75    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   76    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:   77    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   78    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   79    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   80    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:   81    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   82    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   83    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   84    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   85    charge:   18.2207    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   87    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   88    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   89    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   90    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   91    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   92    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   93    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   94    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   95    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   96    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:   97    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:   98    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:   99    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  100    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  101    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  102    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  103    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  104    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  105    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  106    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  107    charge:   18.2208    magn:   -0.0001    constr:    0.0000
     atom:  108    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  109    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:  110    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:  111    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  112    charge:   18.2195    magn:    0.0000    constr:    0.0000
     atom:  113    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  114    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  115    charge:   18.2208    magn:    0.0001    constr:    0.0000
     atom:  116    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  117    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  118    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  119    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  120    charge:   18.2206    magn:    0.0000    constr:    0.0000
     atom:  121    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  122    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  123    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  124    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  125    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  126    charge:   18.2200    magn:   -0.0001    constr:    0.0000
     atom:  127    charge:   18.2203    magn:    0.0000    constr:    0.0000
     atom:  128    charge:   18.2143    magn:    0.0061    constr:    0.0000

     total cpu time spent up to now is   101605.2 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5904-123.5899-123.5830-123.5826-123.5826-123.5826-123.5826
  -123.5826-123.5826-123.5821-123.5821-123.5820-123.5820-123.5820-123.5820
  -123.5820-123.5820-123.5820-123.5815-123.5815-123.5773-123.5773-123.5773
  -123.5773-123.5773-123.5773-123.5767-123.5767-123.5767-123.5767-123.5767
  -123.5767-123.5764-123.5763-123.5763-123.5763-123.5763-123.5763-123.5761
  -123.5761-123.5761-123.5761-123.5761-123.5761-123.5733-123.5693-123.5684
  -123.5684-123.5684-123.5680-123.5680-123.5621-123.5621-123.5621-123.5621
  -123.5621-123.5621-123.5615-123.5615-123.5615-123.5615-123.5615-123.5615
   -75.9470 -75.9470 -75.9470 -75.9465 -75.9465 -75.9465 -75.9394 -75.9393
   -75.9393 -75.9393 -75.9393 -75.9393 -75.9392 -75.9390 -75.9390 -75.9390
   -75.9390 -75.9390 -75.9390 -75.9390 -75.9389 -75.9389 -75.9389 -75.9389
   -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9388 -75.9388
   -75.9388 -75.9388 -75.9388 -75.9388 -75.9388 -75.9387 -75.9387 -75.9387
   -75.9387 -75.9387 -75.9387 -75.9385 -75.9385 -75.9385 -75.9385 -75.9385
   -75.9384 -75.9384 -75.9384 -75.9380 -75.9380 -75.9380 -75.9375 -75.9375
   -75.9375 -75.9367 -75.9367 -75.9367 -75.9340 -75.9340 -75.9340 -75.9340
   -75.9340 -75.9340 -75.9339 -75.9339 -75.9339 -75.9339 -75.9339 -75.9338
   -75.9338 -75.9338 -75.9338 -75.9338 -75.9338 -75.9337 -75.9337 -75.9337
   -75.9337 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336
   -75.9336 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335 -75.9335
   -75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9331 -75.9331
   -75.9331 -75.9331 -75.9331 -75.9331 -75.9330 -75.9330 -75.9329 -75.9329
   -75.9329 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327 -75.9327
   -75.9326 -75.9326 -75.9326 -75.9326 -75.9325 -75.9325 -75.9325 -75.9325
   -75.9325 -75.9324 -75.9324 -75.9324 -75.9300 -75.9300 -75.9300 -75.9258
   -75.9257 -75.9256 -75.9256 -75.9253 -75.9253 -75.9253 -75.9253 -75.9253
   -75.9253 -75.9251 -75.9251 -75.9249 -75.9249 -75.9249 -75.9246 -75.9246
   -75.9246 -75.9172 -75.9172 -75.9172 -75.9171 -75.9171 -75.9171 -75.9171
   -75.9171 -75.9171 -75.9171 -75.9171 -75.9171 -75.9165 -75.9165 -75.9165
   -75.9165 -75.9165 -75.9164 -75.9160 -75.9160 -75.9160 -75.9159 -75.9159
   -75.9159 -75.9153 -75.9153 -75.9153 -75.9153 -75.9153 -75.9153 -75.9150
   -75.9150 -75.9150 -75.9150 -75.9149 -75.9149 -75.7999 -44.4919 -44.4919
   -44.4919  -6.9419  -6.4397  -6.4275  -6.4275  -6.4275  -6.4228  -6.4211
    -6.4211  -6.4211  -6.2621  -6.2512  -6.2512  -6.2480  -6.2480  -6.2480
    -5.8409  -5.8320  -5.8320  -5.8320  -5.8302  -5.8302  -5.8302  -5.8290
    -5.8290  -5.8273  -5.8273  -5.8273  -5.7859  -5.7846  -5.7846  -5.7846
    -5.6314  -5.6314  -5.6314  -5.6244  -5.6153  -5.6153  -5.6153  -5.6146
    -5.6146  -5.6146  -5.6134  -5.6134  -5.6124  -5.6115  -5.6115  -5.6113
    -5.6113  -5.6113  -5.6111  -5.6111  -5.6111  -5.5830  -5.5830  -5.5830
    -5.4015  -5.4015  -5.4015  -5.3953  -5.3953  -5.3953  -5.3812  -5.3812
    -5.3812  -0.1820  -0.1820  -0.1820  -0.1717  -0.1702  -0.1702  -0.1674
    -0.1674  -0.1674  -0.1219  -0.1219  -0.1219  -0.1172  -0.1172  -0.1168
    -0.1168  -0.1168  -0.1126  -0.1126  -0.1126  -0.1122  -0.1122  -0.1113
    -0.1113  -0.1111  -0.1067  -0.1067  -0.1067  -0.0878  -0.0848  -0.0848
    -0.0848  -0.0804  -0.0772  -0.0772  -0.0772  -0.0732  -0.0732  -0.0722
    -0.0722  -0.0722  -0.0718  -0.0718  -0.0718  -0.0702  -0.0702  -0.0698
    -0.0680  -0.0680  -0.0680  -0.0668  -0.0668  -0.0668  -0.0651  -0.0651
    -0.0651  -0.0648  -0.0648  -0.0648  -0.0635  -0.0635  -0.0635  -0.0630
    -0.0630  -0.0630  -0.0584  -0.0579  -0.0579  -0.0541  -0.0541  -0.0541
    -0.0525  -0.0525  -0.0525  -0.0476  -0.0463  -0.0463  -0.0463  -0.0430
    -0.0430  -0.0386  -0.0386  -0.0386  -0.0372  -0.0372  -0.0372  -0.0351
    -0.0351  -0.0351  -0.0325  -0.0325  -0.0325  -0.0311  -0.0297  -0.0297
    -0.0268  -0.0268  -0.0268  -0.0258  -0.0258  -0.0258  -0.0250  -0.0250
    -0.0250  -0.0225   0.0057   0.0057   0.0125   0.0125   0.0125   0.0323
     0.0343   0.0343   0.0343   0.0348   0.0348   0.0348   0.0349   0.0349
     0.0349   0.0364   0.0364   0.0395   0.0395   0.0395   0.0456   0.0456
     0.0456   0.0459   0.0562   0.0562   0.0681   0.0681   0.0681   0.0746
     0.0746   0.0746   0.1168   0.1168   0.1168   0.1439   0.1439   0.1439
     0.1475   0.1475   0.1475   0.1519   0.1519   0.1531   0.1532   0.1532
     0.1537   0.1558   0.1558   0.1558   0.1566   0.1567   0.1567   0.1577
     0.1577   0.1577   0.1599   0.1599   0.1599   0.1606   0.1606   0.1609
     0.1609   0.1609   0.1615   0.1667   0.1667   0.1667   0.1697   0.1716
     0.1716   0.1716   0.1826   0.1826   0.2288   0.2288   0.2288   0.2391
     0.2417   0.2417   0.2476   0.2476   0.2478   0.2478   0.2478   0.2487
     0.2499   0.2499   0.2499   0.2523   0.2523   0.2539   0.2642   0.2642
     0.2642   0.2652   0.2652   0.2652   0.2665   0.2670   0.2670   0.2670
     0.2731   0.2731   0.2742   0.2742   0.2787   0.2787   0.2791   0.2791
     0.2791   0.2794   0.2794   0.2794   0.2842   0.2842   0.2842   0.2848
     0.2848   0.2848   0.2970   0.2970   0.3018   0.3018   0.3018   0.3038
     0.3038   0.3038   0.3083   0.3083   0.3083   0.3089   0.3089   0.3096
     0.3096   0.3118   0.3123   0.3123   0.3123   0.3137   0.3137   0.3137
     0.3152   0.3170   0.3170   0.3180   0.3180   0.3180   0.3186   0.3186
     0.3186   0.3212   0.3212   0.3212   0.3228   0.3266   0.3266   0.3266
     0.3410   0.3410   0.3474   0.3582   0.3582   0.3582   0.3700   0.3700
     0.3753   0.3759   0.3759   0.3759   0.3778   0.3778   0.3778   0.4571
     0.4571   0.4571   0.5220   0.5221   0.5221   0.5221   0.5221   0.5228
     0.5243   0.5243   0.5243   0.5258   0.5258   0.5258   0.5270   0.5270
     0.5273   0.5273   0.5273   0.5274   0.5307   0.5307   0.5307   0.5332
     0.5332   0.5332   0.5395   0.5805   0.5805   0.5805   0.7476   0.7476
     0.7476   0.7725   0.7725   0.7725   1.8627   1.8627   1.8627   1.8876
     2.5240   2.5240   2.5568   2.6754   2.6754   2.6754   2.7041   2.7041
     2.7130   2.7130   2.7130   2.7160   2.7273   2.7273   2.7406   2.7469
     2.7469   2.7469   2.7516   2.7516   2.7516   2.7557   2.7557   2.7557
     2.7568   2.7568   2.7617   2.7617   2.7617   2.7786   2.7786   2.7787
     2.9825   3.3015   3.3015   3.3015   3.3936   3.3936   3.3936   3.3986
     3.3986   3.4070   3.4070   3.4070   3.5707   4.5582   4.5582   4.5582
     4.5640   4.5640   4.7909   4.7909   4.7909   4.7966   4.8252   4.8256
     4.8256   4.8256   4.8565   4.9387   4.9387   4.9387   4.9609   4.9609
     4.9609   4.9877   4.9877   4.9932   4.9932   4.9932   5.1377   5.1377
     5.1377   5.1525   5.1525   5.1525   5.1533   5.1537   5.1537   5.1564
     5.1564   5.1564   5.2191   5.2191   5.2198   5.2615   5.2615   5.2615
     5.2992   5.2992   5.2992   5.3069   5.3069   5.3111   5.3142   5.3142
     5.3142   5.3149   5.3149   5.3149   5.3224   5.3224   5.3224   5.3296
     5.3296   5.3296   5.4138   5.5987   5.5987   5.5987   5.6027   5.6027
     5.6027   6.0556   6.0556   6.0556   6.2338   6.2338   6.3756   6.3756
     6.3756   6.3835   6.3835   6.3835   6.3838   6.3838   6.3838   6.3905
     6.3911   6.3911   6.3911   6.3957   6.3957   6.4016   6.4122   6.4122
     6.4122   6.6208   6.6208   6.6208   6.8295   6.8295   6.8295   6.8296
     6.8296   6.8296   6.8408   6.8408   6.8408   6.9052   6.9052   7.0690
     7.0690   7.0690   7.2980   7.2980   7.2980   7.3065   7.3136   7.3136
     7.3136   7.3343   7.3343   7.3343   7.3392   7.3392   7.3599   7.3599
     7.3599   7.6246   7.6246   7.6246   7.6979   7.6979   7.8713   7.8713
     7.8713   7.8725   7.8725   7.8725   7.8786   7.8786   7.8901   7.8901
     7.8901   8.2173   8.2173   8.4262   8.4262   8.4262   9.7219   9.7219
     9.7219  11.4141  11.9734  11.9734  11.9734  12.2952  12.2952  12.2952
    12.3249  12.6206  12.6282  12.6282  12.6282  12.6427  12.6427  12.6427
    12.6932  12.8401  12.8401  12.8612  13.1233  13.1233  13.1233  13.1242
    13.1327  13.1327  13.1372  13.1372  13.1372  13.1394  13.1394  13.1394
    13.1452  13.1452  13.1452  13.1460  13.1460  13.1460  13.1665  13.1665
    13.1722  13.1722  13.1722  13.1740  13.1933  13.1933  13.2550  13.2550
    13.2550  13.3226  13.9613  13.9613  13.9613  13.9706  13.9737  13.9737
    14.0038  14.0038  14.0038  14.0042  14.0042  14.0042  14.0183  14.0183
    14.0299  14.0299  14.0299  14.2745  14.8694  14.8694  14.8694  14.9537
    14.9537  14.9537  15.3387  15.3387  15.3387  15.4629  15.4629  15.4629
    15.5360  15.5360  15.5360  15.5444  15.5460  15.5460  15.5460  15.5565
    15.5565  15.5565  15.5612  15.5612  15.5612  15.5713  15.5713  15.5721
    15.5721  15.6271  15.6271  15.6271  15.7627  15.9035  15.9035  15.9035
    15.9203  15.9203  15.9260  15.9260  15.9260  15.9409  15.9409  15.9409
    15.9576  15.9576  16.0883  16.0883  16.0883  16.0931  16.0931  16.1005
    16.1005  16.1005  16.1076  16.1076  16.1076  16.1145  16.1145  16.1177
    16.1408  16.1408  16.1408  16.2204  16.2204  16.2204  16.2424  16.2424
    16.2424  16.2608  16.2608  16.2899  16.2899  16.2899  16.5441  16.6146
    16.6358  16.6358  16.6358  16.6682  16.6682  16.6682  16.6879  16.7361
    16.7361  16.7363  16.7453  16.7453  16.7491  16.7491  16.7491  16.8083
    16.8083  16.8083  16.9720  16.9720

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.6667   0.6667
     0.6666  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5905-123.5900-123.5831-123.5826-123.5826-123.5826-123.5826
  -123.5826-123.5826-123.5821-123.5821-123.5821-123.5821-123.5821-123.5821
  -123.5821-123.5821-123.5821-123.5817-123.5817-123.5773-123.5773-123.5773
  -123.5773-123.5773-123.5773-123.5767-123.5767-123.5767-123.5767-123.5767
  -123.5767-123.5764-123.5764-123.5764-123.5764-123.5764-123.5764-123.5762
  -123.5762-123.5762-123.5762-123.5762-123.5762-123.5733-123.5693-123.5684
  -123.5684-123.5684-123.5680-123.5680-123.5586-123.5586-123.5586-123.5586
  -123.5586-123.5586-123.5581-123.5581-123.5581-123.5581-123.5581-123.5581
   -75.9472 -75.9472 -75.9472 -75.9466 -75.9466 -75.9466 -75.9397 -75.9394
   -75.9394 -75.9394 -75.9394 -75.9394 -75.9394 -75.9392 -75.9392 -75.9392
   -75.9391 -75.9391 -75.9391 -75.9391 -75.9391 -75.9391 -75.9390 -75.9390
   -75.9390 -75.9390 -75.9390 -75.9390 -75.9390 -75.9390 -75.9389 -75.9389
   -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9389 -75.9388
   -75.9387 -75.9387 -75.9387 -75.9387 -75.9387 -75.9386 -75.9386 -75.9386
   -75.9385 -75.9385 -75.9385 -75.9382 -75.9382 -75.9382 -75.9380 -75.9380
   -75.9380 -75.9373 -75.9373 -75.9373 -75.9341 -75.9340 -75.9340 -75.9340
   -75.9340 -75.9340 -75.9339 -75.9339 -75.9339 -75.9339 -75.9339 -75.9338
   -75.9338 -75.9338 -75.9338 -75.9338 -75.9338 -75.9337 -75.9337 -75.9337
   -75.9337 -75.9337 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336
   -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9336 -75.9335 -75.9335
   -75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9334 -75.9332 -75.9332
   -75.9332 -75.9332 -75.9332 -75.9332 -75.9330 -75.9330 -75.9329 -75.9329
   -75.9329 -75.9328 -75.9328 -75.9328 -75.9328 -75.9328 -75.9328 -75.9328
   -75.9327 -75.9327 -75.9327 -75.9326 -75.9326 -75.9326 -75.9326 -75.9326
   -75.9326 -75.9325 -75.9325 -75.9325 -75.9300 -75.9300 -75.9300 -75.9258
   -75.9256 -75.9256 -75.9256 -75.9254 -75.9254 -75.9254 -75.9253 -75.9253
   -75.9253 -75.9252 -75.9252 -75.9249 -75.9249 -75.9249 -75.9245 -75.9245
   -75.9245 -75.9164 -75.9164 -75.9163 -75.9163 -75.9163 -75.9162 -75.9159
   -75.9159 -75.9159 -75.9159 -75.9159 -75.9159 -75.9151 -75.9151 -75.9151
   -75.9151 -75.9151 -75.9151 -75.9151 -75.9151 -75.9151 -75.9151 -75.9151
   -75.9151 -75.9149 -75.9149 -75.9149 -75.9149 -75.9149 -75.9149 -75.9146
   -75.9146 -75.9146 -75.9146 -75.9146 -75.9146 -72.1045 -39.4982 -39.4981
   -39.4981  -6.9395  -6.4401  -6.4275  -6.4275  -6.4275  -6.4211  -6.4211
    -6.4211  -6.4132  -6.2562  -6.2512  -6.2512  -6.2482  -6.2482  -6.2482
    -5.8373  -5.8325  -5.8325  -5.8325  -5.8304  -5.8304  -5.8304  -5.8292
    -5.8292  -5.8282  -5.8282  -5.8282  -5.7848  -5.7848  -5.7848  -5.7832
    -5.6321  -5.6321  -5.6321  -5.6242  -5.6156  -5.6156  -5.6156  -5.6148
    -5.6148  -5.6148  -5.6134  -5.6134  -5.6117  -5.6117  -5.6115  -5.6115
    -5.6115  -5.6112  -5.6112  -5.6112  -5.6079  -5.5876  -5.5876  -5.5876
    -5.4020  -5.4020  -5.4020  -5.3957  -5.3957  -5.3957  -5.3845  -5.3845
    -5.3845  -0.1818  -0.1818  -0.1818  -0.1700  -0.1695  -0.1695  -0.1669
    -0.1669  -0.1669  -0.1219  -0.1219  -0.1219  -0.1171  -0.1171  -0.1168
    -0.1168  -0.1168  -0.1123  -0.1123  -0.1123  -0.1116  -0.1116  -0.1105
    -0.1105  -0.1104  -0.1063  -0.1063  -0.1063  -0.0877  -0.0843  -0.0843
    -0.0843  -0.0784  -0.0759  -0.0759  -0.0759  -0.0732  -0.0732  -0.0721
    -0.0721  -0.0721  -0.0717  -0.0717  -0.0717  -0.0698  -0.0698  -0.0696
    -0.0677  -0.0677  -0.0677  -0.0667  -0.0667  -0.0667  -0.0648  -0.0648
    -0.0648  -0.0645  -0.0645  -0.0645  -0.0634  -0.0634  -0.0634  -0.0623
    -0.0623  -0.0623  -0.0579  -0.0574  -0.0574  -0.0536  -0.0536  -0.0536
    -0.0516  -0.0516  -0.0516  -0.0458  -0.0458  -0.0458  -0.0423  -0.0420
    -0.0420  -0.0385  -0.0385  -0.0385  -0.0370  -0.0370  -0.0370  -0.0346
    -0.0346  -0.0346  -0.0310  -0.0309  -0.0309  -0.0309  -0.0293  -0.0293
    -0.0264  -0.0264  -0.0264  -0.0248  -0.0248  -0.0248  -0.0239  -0.0239
    -0.0239  -0.0221   0.0094   0.0094   0.0134   0.0134   0.0134   0.0324
     0.0347   0.0347   0.0347   0.0348   0.0348   0.0348   0.0352   0.0352
     0.0352   0.0367   0.0367   0.0396   0.0396   0.0396   0.0472   0.0477
     0.0477   0.0477   0.0605   0.0605   0.0692   0.0692   0.0692   0.0751
     0.0751   0.0751   0.1185   0.1185   0.1185   0.1447   0.1447   0.1447
     0.1484   0.1484   0.1484   0.1521   0.1521   0.1535   0.1535   0.1535
     0.1539   0.1560   0.1560   0.1560   0.1571   0.1571   0.1571   0.1583
     0.1583   0.1583   0.1609   0.1609   0.1611   0.1611   0.1611   0.1621
     0.1621   0.1621   0.1621   0.1676   0.1676   0.1676   0.1728   0.1728
     0.1728   0.1769   0.1847   0.1847   0.2294   0.2294   0.2294   0.2396
     0.2427   0.2427   0.2478   0.2478   0.2482   0.2482   0.2482   0.2494
     0.2503   0.2503   0.2503   0.2528   0.2528   0.2550   0.2649   0.2649
     0.2649   0.2656   0.2656   0.2656   0.2667   0.2674   0.2674   0.2674
     0.2734   0.2734   0.2745   0.2745   0.2789   0.2789   0.2795   0.2795
     0.2795   0.2796   0.2796   0.2796   0.2852   0.2852   0.2852   0.2852
     0.2852   0.2852   0.2977   0.2977   0.3026   0.3026   0.3026   0.3042
     0.3042   0.3042   0.3090   0.3090   0.3092   0.3092   0.3092   0.3101
     0.3101   0.3119   0.3123   0.3123   0.3123   0.3137   0.3137   0.3137
     0.3153   0.3179   0.3179   0.3184   0.3184   0.3184   0.3199   0.3199
     0.3199   0.3222   0.3222   0.3223   0.3236   0.3278   0.3278   0.3279
     0.3415   0.3415   0.3487   0.3592   0.3592   0.3592   0.3704   0.3704
     0.3771   0.3771   0.3771   0.3780   0.3789   0.3789   0.3789   0.4603
     0.4603   0.4603   0.5226   0.5226   0.5226   0.5235   0.5235   0.5240
     0.5245   0.5245   0.5245   0.5264   0.5264   0.5264   0.5278   0.5278
     0.5278   0.5280   0.5280   0.5312   0.5314   0.5314   0.5314   0.5340
     0.5340   0.5340   0.5416   0.5813   0.5813   0.5813   0.7487   0.7487
     0.7487   0.7730   0.7730   0.7730   1.8702   1.8702   1.8702   1.8960
     2.5392   2.5392   2.5590   2.6979   2.6979   2.6979   2.7128   2.7128
     2.7142   2.7142   2.7142   2.7170   2.7388   2.7388   2.7403   2.7519
     2.7519   2.7519   2.7531   2.7531   2.7531   2.7564   2.7564   2.7564
     2.7657   2.7657   2.7725   2.7725   2.7725   2.7900   2.7900   2.7900
     3.0650   3.3342   3.3342   3.3342   3.4000   3.4000   3.4023   3.4023
     3.4023   3.4121   3.4121   3.4121   3.7137   4.7180   4.7180   4.7180
     4.7468   4.7468   4.7962   4.7979   4.7979   4.7979   4.8262   4.8307
     4.8307   4.8307   4.8769   4.9482   4.9482   4.9482   4.9644   4.9644
     4.9644   5.0766   5.0766   5.0766   5.0988   5.0988   5.1467   5.1467
     5.1467   5.1525   5.1543   5.1543   5.1543   5.1555   5.1555   5.1581
     5.1581   5.1581   5.2356   5.2459   5.2459   5.2806   5.2806   5.2806
     5.3031   5.3031   5.3031   5.3078   5.3078   5.3106   5.3158   5.3158
     5.3158   5.3179   5.3179   5.3179   5.3349   5.3349   5.3349   5.3387
     5.3387   5.3387   5.5376   5.6053   5.6053   5.6053   5.6148   5.6148
     5.6148   6.3073   6.3073   6.3073   6.3523   6.3523   6.3751   6.3751
     6.3751   6.3834   6.3834   6.3834   6.3905   6.3914   6.3914   6.3914
     6.3931   6.3931   6.3931   6.3995   6.3995   6.4033   6.4161   6.4161
     6.4161   6.7450   6.7451   6.7451   6.8282   6.8282   6.8282   6.8369
     6.8369   6.8369   6.8416   6.8416   6.8416   7.2002   7.2002   7.2002
     7.2340   7.2340   7.2970   7.2970   7.2970   7.3071   7.3150   7.3150
     7.3150   7.3390   7.3390   7.3390   7.3561   7.3561   7.3605   7.3605
     7.3605   7.7401   7.7401   7.7401   7.8591   7.8591   7.8705   7.8705
     7.8705   7.8726   7.8726   7.8726   7.8792   7.8792   7.8902   7.8902
     7.8902   8.4817   8.4817   8.4817  11.4256  11.9144  11.9144  11.9144
    12.2674  12.2674  12.2674  12.3317  12.4078  12.4078  12.6227  12.6311
    12.6311  12.6311  12.6435  12.6435  12.6435  12.7183  12.8678  12.9054
    12.9054  12.9054  12.9200  12.9200  13.1252  13.1252  13.1252  13.1270
    13.1379  13.1379  13.1410  13.1410  13.1410  13.1441  13.1441  13.1441
    13.1483  13.1483  13.1483  13.1510  13.1510  13.1510  13.1760  13.1896
    13.1896  13.1919  13.1919  13.1919  13.3567  13.6771  13.6771  13.8042
    13.8042  13.8042  13.9670  13.9670  13.9670  13.9729  13.9992  13.9992
    14.0098  14.0098  14.0098  14.0122  14.0122  14.0122  14.1918  14.1918
    14.1918  14.3579  14.5697  14.5697  14.8720  14.8720  14.8720  15.0655
    15.0655  15.0655  15.3499  15.3499  15.3499  15.4673  15.4673  15.4673
    15.5434  15.5434  15.5434  15.5472  15.5472  15.5472  15.5473  15.5603
    15.5603  15.5603  15.5645  15.5645  15.5645  15.5755  15.5755  15.6238
    15.6238  15.7649  15.7649  15.7649  15.7732  15.9073  15.9073  15.9073
    15.9363  15.9363  15.9432  15.9432  15.9432  15.9585  15.9585  15.9585
    16.0172  16.0172  16.1025  16.1025  16.1025  16.1048  16.1048  16.1048
    16.1063  16.1063  16.1122  16.1122  16.1122  16.1260  16.1608  16.1608
    16.1609  16.1789  16.1789  16.2233  16.2233  16.2233  16.2566  16.2566
    16.2566  16.3249  16.3249  16.3249  16.4416  16.4416  16.5621  16.6280
    16.6572  16.6572  16.6572  16.6720  16.6720  16.6720  16.6957  16.7374
    16.7374  16.7379  16.7492  16.7492  16.7818  16.7818  16.7818  16.8914
    16.8915  16.8915  16.9771  16.9771

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000  -0.0000
    -0.0000  -0.0000  -0.0000  -0.0000

     the Fermi energy is     9.7767 ev

!    total energy              =  -26824.74883535 Ry
     Harris-Foulkes estimate   =  -26824.74884243 Ry
     estimated scf accuracy    <       0.00000776 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     convergence has been achieved in   3 iterations

     Using ACE for calculation of exact exchange

     total energy              =  -26824.74885299 Ry
     Harris-Foulkes estimate   =  -26824.74886008 Ry
     est. exchange err (dexx)  =       0.00001764 Ry
     - averaged Fock potential =    1124.55484422 Ry
     + Fock energy (ACE)       =    -562.28866736 Ry

     EXX: now go back to refine exchange calculation

     total cpu time spent up to now is   129864.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.13E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is   130586.0 secs

     total energy              =  -26824.74880269 Ry
     Harris-Foulkes estimate   =  -26824.74888049 Ry
     estimated scf accuracy    <       0.00009019 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.43E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is   131155.7 secs

     total energy              =  -26824.74876709 Ry
     Harris-Foulkes estimate   =  -26824.74897087 Ry
     estimated scf accuracy    <       0.00061020 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.43E-09,  avg # of iterations =  3.5

     total cpu time spent up to now is   131637.7 secs

     total energy              =  -26824.74885924 Ry
     Harris-Foulkes estimate   =  -26824.74886620 Ry
     estimated scf accuracy    <       0.00002006 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-09,  avg # of iterations =  2.5

     Magnetic moment per site:
     atom:    1    charge:    3.0852    magn:   -0.0303    constr:    0.0000
     atom:    2    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:    3    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:    4    charge:    3.0682    magn:    0.0000    constr:    0.0000
     atom:    5    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:    6    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:    7    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:    8    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:    9    charge:    3.0852    magn:   -0.0303    constr:    0.0000
     atom:   10    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   11    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   12    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   13    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   14    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   15    charge:    3.0852    magn:   -0.0303    constr:    0.0000
     atom:   16    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   17    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   18    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   19    charge:    3.0852    magn:   -0.0303    constr:    0.0000
     atom:   20    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   21    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   22    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   23    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   24    charge:    3.0682    magn:    0.0000    constr:    0.0000
     atom:   25    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   26    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   27    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   28    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   29    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   30    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   31    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   32    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   33    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   34    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   35    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   36    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   37    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   38    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   39    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   40    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   41    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   42    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   43    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   44    charge:    3.0682    magn:    0.0000    constr:    0.0000
     atom:   45    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   46    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   47    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   48    charge:    3.0682    magn:    0.0000    constr:    0.0000
     atom:   49    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   50    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   51    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   52    charge:    3.0641    magn:   -0.0001    constr:    0.0000
     atom:   53    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   54    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   55    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   56    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   57    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   58    charge:    3.0682    magn:   -0.0005    constr:    0.0000
     atom:   59    charge:    3.0681    magn:   -0.0001    constr:    0.0000
     atom:   60    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   61    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   62    charge:    3.0687    magn:   -0.0002    constr:    0.0000
     atom:   63    charge:    3.0684    magn:   -0.0000    constr:    0.0000
     atom:   64    charge:    3.0670    magn:   -0.0002    constr:    0.0000
     atom:   65    charge:   13.9122    magn:    3.1846    constr:    0.0000
     atom:   66    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   67    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   68    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   69    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   70    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   71    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:   72    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:   73    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   74    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   75    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   76    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:   77    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   78    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   79    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   80    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:   81    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   82    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   83    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:   84    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   85    charge:   18.2206    magn:   -0.0000    constr:    0.0000
     atom:   86    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:   87    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   88    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   89    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   90    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   91    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:   92    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   93    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   94    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:   95    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:   96    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:   97    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:   98    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:   99    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  100    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  101    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  102    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:  103    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:  104    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  105    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:  106    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  107    charge:   18.2206    magn:   -0.0001    constr:    0.0000
     atom:  108    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:  109    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:  110    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:  111    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  112    charge:   18.2196    magn:    0.0000    constr:    0.0000
     atom:  113    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  114    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  115    charge:   18.2209    magn:    0.0001    constr:    0.0000
     atom:  116    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  117    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:  118    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  119    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  120    charge:   18.2207    magn:    0.0000    constr:    0.0000
     atom:  121    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  122    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:  123    charge:   18.2171    magn:    0.0000    constr:    0.0000
     atom:  124    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  125    charge:   18.2143    magn:    0.0061    constr:    0.0000
     atom:  126    charge:   18.2199    magn:   -0.0001    constr:    0.0000
     atom:  127    charge:   18.2202    magn:    0.0000    constr:    0.0000
     atom:  128    charge:   18.2143    magn:    0.0061    constr:    0.0000

     total cpu time spent up to now is   132070.9 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5857-123.5847-123.5814-123.5811-123.5811-123.5811-123.5811
  -123.5811-123.5811-123.5806-123.5805-123.5805-123.5805-123.5805-123.5805
  -123.5803-123.5803-123.5803-123.5798-123.5798-123.5784-123.5784-123.5784
  -123.5784-123.5784-123.5784-123.5780-123.5780-123.5780-123.5780-123.5780
  -123.5780-123.5778-123.5749-123.5749-123.5749-123.5749-123.5749-123.5748
  -123.5744-123.5744-123.5744-123.5744-123.5744-123.5744-123.5711-123.5702
  -123.5702-123.5702-123.5698-123.5698-123.5645-123.5645-123.5645-123.5645
  -123.5645-123.5645-123.5639-123.5639-123.5639-123.5639-123.5639-123.5639
   -75.9426 -75.9426 -75.9426 -75.9415 -75.9415 -75.9415 -75.9381 -75.9380
   -75.9380 -75.9380 -75.9380 -75.9380 -75.9377 -75.9377 -75.9377 -75.9377
   -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376
   -75.9376 -75.9376 -75.9376 -75.9375 -75.9375 -75.9375 -75.9374 -75.9374
   -75.9374 -75.9374 -75.9374 -75.9374 -75.9374 -75.9373 -75.9373 -75.9373
   -75.9372 -75.9372 -75.9372 -75.9372 -75.9372 -75.9372 -75.9371 -75.9371
   -75.9371 -75.9370 -75.9370 -75.9365 -75.9365 -75.9365 -75.9361 -75.9361
   -75.9361 -75.9354 -75.9354 -75.9353 -75.9353 -75.9353 -75.9353 -75.9353
   -75.9353 -75.9353 -75.9353 -75.9353 -75.9352 -75.9352 -75.9352 -75.9352
   -75.9352 -75.9352 -75.9351 -75.9351 -75.9351 -75.9351 -75.9350 -75.9350
   -75.9350 -75.9350 -75.9350 -75.9350 -75.9350 -75.9349 -75.9349 -75.9349
   -75.9349 -75.9349 -75.9348 -75.9348 -75.9348 -75.9348 -75.9348 -75.9348
   -75.9345 -75.9345 -75.9345 -75.9321 -75.9321 -75.9321 -75.9321 -75.9320
   -75.9320 -75.9317 -75.9317 -75.9317 -75.9317 -75.9317 -75.9317 -75.9315
   -75.9315 -75.9314 -75.9314 -75.9314 -75.9313 -75.9313 -75.9313 -75.9313
   -75.9312 -75.9312 -75.9312 -75.9311 -75.9311 -75.9311 -75.9311 -75.9310
   -75.9310 -75.9310 -75.9310 -75.9310 -75.9309 -75.9309 -75.9309 -75.9277
   -75.9276 -75.9275 -75.9275 -75.9273 -75.9273 -75.9273 -75.9272 -75.9272
   -75.9272 -75.9271 -75.9271 -75.9268 -75.9268 -75.9268 -75.9265 -75.9265
   -75.9265 -75.9197 -75.9197 -75.9197 -75.9196 -75.9196 -75.9196 -75.9196
   -75.9196 -75.9196 -75.9196 -75.9196 -75.9196 -75.9190 -75.9190 -75.9190
   -75.9190 -75.9190 -75.9189 -75.9185 -75.9185 -75.9185 -75.9184 -75.9184
   -75.9184 -75.9178 -75.9178 -75.9178 -75.9178 -75.9178 -75.9178 -75.9175
   -75.9175 -75.9175 -75.9175 -75.9175 -75.9175 -75.8026 -44.4972 -44.4972
   -44.4971  -6.9418  -6.4378  -6.4271  -6.4271  -6.4271  -6.4242  -6.4213
    -6.4213  -6.4213  -6.2617  -6.2511  -6.2511  -6.2478  -6.2478  -6.2478
    -5.8403  -5.8318  -5.8318  -5.8318  -5.8302  -5.8302  -5.8302  -5.8289
    -5.8289  -5.8264  -5.8264  -5.8264  -5.7862  -5.7852  -5.7852  -5.7852
    -5.6289  -5.6289  -5.6289  -5.6232  -5.6149  -5.6149  -5.6149  -5.6138
    -5.6138  -5.6137  -5.6134  -5.6130  -5.6130  -5.6120  -5.6120  -5.6120
    -5.6120  -5.6120  -5.6117  -5.6117  -5.6117  -5.5848  -5.5848  -5.5848
    -5.4002  -5.4002  -5.4002  -5.3954  -5.3954  -5.3954  -5.3824  -5.3824
    -5.3824  -0.1814  -0.1814  -0.1814  -0.1717  -0.1702  -0.1702  -0.1681
    -0.1681  -0.1681  -0.1203  -0.1203  -0.1203  -0.1166  -0.1166  -0.1163
    -0.1163  -0.1163  -0.1134  -0.1134  -0.1134  -0.1126  -0.1126  -0.1116
    -0.1116  -0.1113  -0.1067  -0.1067  -0.1067  -0.0873  -0.0850  -0.0850
    -0.0850  -0.0813  -0.0782  -0.0782  -0.0782  -0.0727  -0.0727  -0.0720
    -0.0720  -0.0720  -0.0713  -0.0713  -0.0713  -0.0692  -0.0692  -0.0690
    -0.0675  -0.0675  -0.0675  -0.0666  -0.0666  -0.0666  -0.0655  -0.0655
    -0.0655  -0.0651  -0.0651  -0.0651  -0.0640  -0.0640  -0.0640  -0.0628
    -0.0628  -0.0628  -0.0590  -0.0587  -0.0587  -0.0537  -0.0537  -0.0537
    -0.0526  -0.0526  -0.0526  -0.0485  -0.0461  -0.0461  -0.0461  -0.0433
    -0.0433  -0.0384  -0.0384  -0.0384  -0.0372  -0.0372  -0.0372  -0.0352
    -0.0352  -0.0352  -0.0331  -0.0331  -0.0331  -0.0302  -0.0296  -0.0296
    -0.0275  -0.0275  -0.0275  -0.0270  -0.0269  -0.0269  -0.0253  -0.0253
    -0.0253  -0.0238   0.0047   0.0047   0.0116   0.0116   0.0116   0.0333
     0.0349   0.0349   0.0349   0.0351   0.0351   0.0351   0.0353   0.0353
     0.0353   0.0363   0.0363   0.0384   0.0384   0.0384   0.0442   0.0448
     0.0448   0.0448   0.0550   0.0550   0.0677   0.0677   0.0677   0.0743
     0.0743   0.0743   0.1164   0.1164   0.1164   0.1435   0.1435   0.1435
     0.1467   0.1467   0.1467   0.1532   0.1532   0.1540   0.1540   0.1540
     0.1541   0.1560   0.1560   0.1560   0.1568   0.1568   0.1568   0.1569
     0.1569   0.1569   0.1591   0.1591   0.1591   0.1598   0.1598   0.1605
     0.1605   0.1605   0.1606   0.1664   0.1664   0.1664   0.1693   0.1713
     0.1713   0.1713   0.1822   0.1822   0.2289   0.2289   0.2289   0.2390
     0.2411   0.2411   0.2477   0.2477   0.2477   0.2485   0.2490   0.2490
     0.2501   0.2501   0.2501   0.2529   0.2529   0.2535   0.2638   0.2638
     0.2638   0.2652   0.2652   0.2652   0.2662   0.2663   0.2663   0.2663
     0.2716   0.2716   0.2758   0.2758   0.2788   0.2788   0.2796   0.2796
     0.2796   0.2800   0.2800   0.2800   0.2833   0.2833   0.2833   0.2839
     0.2839   0.2839   0.2964   0.2964   0.3011   0.3011   0.3011   0.3034
     0.3034   0.3034   0.3081   0.3081   0.3081   0.3087   0.3087   0.3110
     0.3110   0.3125   0.3128   0.3128   0.3128   0.3140   0.3140   0.3140
     0.3149   0.3157   0.3157   0.3173   0.3173   0.3173   0.3181   0.3181
     0.3181   0.3201   0.3201   0.3201   0.3220   0.3249   0.3249   0.3249
     0.3407   0.3407   0.3463   0.3579   0.3579   0.3579   0.3698   0.3698
     0.3749   0.3755   0.3755   0.3755   0.3772   0.3772   0.3772   0.4559
     0.4559   0.4559   0.5220   0.5220   0.5229   0.5229   0.5229   0.5234
     0.5251   0.5251   0.5251   0.5261   0.5261   0.5261   0.5265   0.5265
     0.5265   0.5267   0.5267   0.5267   0.5297   0.5297   0.5297   0.5326
     0.5326   0.5326   0.5388   0.5801   0.5801   0.5801   0.7475   0.7475
     0.7475   0.7722   0.7722   0.7722   1.8629   1.8629   1.8629   1.8879
     2.5240   2.5240   2.5573   2.6754   2.6754   2.6754   2.7045   2.7045
     2.7133   2.7133   2.7133   2.7161   2.7273   2.7273   2.7429   2.7469
     2.7469   2.7469   2.7526   2.7526   2.7526   2.7556   2.7556   2.7556
     2.7571   2.7571   2.7624   2.7624   2.7624   2.7781   2.7781   2.7781
     2.9820   3.3014   3.3014   3.3014   3.3938   3.3938   3.3938   3.3988
     3.3988   3.4071   3.4071   3.4071   3.5708   4.5572   4.5572   4.5572
     4.5627   4.5627   4.7912   4.7912   4.7912   4.7972   4.8250   4.8256
     4.8256   4.8256   4.8559   4.9388   4.9388   4.9388   4.9609   4.9609
     4.9609   4.9880   4.9880   4.9929   4.9929   4.9929   5.1377   5.1377
     5.1377   5.1524   5.1524   5.1524   5.1532   5.1537   5.1537   5.1563
     5.1563   5.1563   5.2186   5.2186   5.2196   5.2610   5.2610   5.2610
     5.2997   5.2997   5.2997   5.3077   5.3077   5.3116   5.3140   5.3140
     5.3140   5.3155   5.3155   5.3155   5.3219   5.3219   5.3219   5.3297
     5.3297   5.3297   5.4134   5.5986   5.5986   5.5986   5.6026   5.6026
     5.6026   6.0546   6.0546   6.0546   6.2329   6.2329   6.3752   6.3752
     6.3752   6.3840   6.3840   6.3840   6.3842   6.3842   6.3842   6.3913
     6.3913   6.3914   6.3914   6.3962   6.3962   6.4004   6.4112   6.4112
     6.4112   6.6201   6.6201   6.6201   6.8293   6.8293   6.8293   6.8295
     6.8295   6.8295   6.8406   6.8406   6.8406   6.9033   6.9033   7.0684
     7.0684   7.0684   7.2978   7.2978   7.2978   7.3062   7.3136   7.3136
     7.3136   7.3353   7.3353   7.3353   7.3398   7.3398   7.3596   7.3596
     7.3596   7.6233   7.6233   7.6233   7.6965   7.6965   7.8719   7.8719
     7.8719   7.8728   7.8728   7.8728   7.8787   7.8787   7.8893   7.8893
     7.8893   8.2142   8.2142   8.4257   8.4257   8.4257   9.7168   9.7168
     9.7169  11.4147  11.9735  11.9735  11.9735  12.2956  12.2956  12.2956
    12.3254  12.6214  12.6289  12.6289  12.6289  12.6430  12.6430  12.6430
    12.6934  12.8403  12.8403  12.8617  13.1239  13.1239  13.1239  13.1248
    13.1333  13.1333  13.1377  13.1377  13.1377  13.1403  13.1403  13.1403
    13.1455  13.1455  13.1455  13.1457  13.1457  13.1457  13.1666  13.1666
    13.1724  13.1724  13.1724  13.1743  13.1933  13.1933  13.2547  13.2547
    13.2547  13.3227  13.9616  13.9616  13.9616  13.9711  13.9738  13.9738
    14.0040  14.0040  14.0040  14.0045  14.0045  14.0045  14.0186  14.0186
    14.0302  14.0302  14.0302  14.2747  14.8692  14.8692  14.8692  14.9537
    14.9537  14.9537  15.3391  15.3391  15.3391  15.4622  15.4622  15.4622
    15.5361  15.5361  15.5361  15.5455  15.5469  15.5469  15.5469  15.5563
    15.5563  15.5563  15.5616  15.5616  15.5616  15.5710  15.5710  15.5725
    15.5725  15.6268  15.6268  15.6268  15.7622  15.9036  15.9036  15.9036
    15.9206  15.9206  15.9263  15.9263  15.9263  15.9410  15.9410  15.9410
    15.9577  15.9577  16.0892  16.0892  16.0892  16.0933  16.0933  16.1011
    16.1011  16.1011  16.1076  16.1076  16.1076  16.1148  16.1148  16.1185
    16.1409  16.1409  16.1409  16.2206  16.2206  16.2206  16.2425  16.2425
    16.2425  16.2608  16.2608  16.2899  16.2899  16.2899  16.5446  16.6142
    16.6358  16.6358  16.6358  16.6683  16.6683  16.6683  16.6882  16.7361
    16.7361  16.7363  16.7454  16.7454  16.7492  16.7492  16.7492  16.8076
    16.8076  16.8076  16.9722  16.9722

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   0.6668   0.6667
     0.6666  -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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 84752 PWs)   bands (ev):

  *********-123.5858-123.5848-123.5814-123.5812-123.5812-123.5812-123.5812
  -123.5812-123.5811-123.5806-123.5806-123.5806-123.5806-123.5806-123.5806
  -123.5805-123.5805-123.5805-123.5801-123.5800-123.5785-123.5784-123.5784
  -123.5784-123.5784-123.5784-123.5780-123.5780-123.5780-123.5780-123.5780
  -123.5780-123.5778-123.5749-123.5749-123.5749-123.5749-123.5749-123.5749
  -123.5745-123.5745-123.5745-123.5745-123.5745-123.5745-123.5711-123.5702
  -123.5702-123.5702-123.5698-123.5698-123.5611-123.5611-123.5611-123.5611
  -123.5611-123.5611-123.5606-123.5606-123.5606-123.5606-123.5606-123.5606
   -75.9427 -75.9427 -75.9427 -75.9416 -75.9416 -75.9416 -75.9381 -75.9381
   -75.9381 -75.9381 -75.9381 -75.9381 -75.9381 -75.9378 -75.9378 -75.9378
   -75.9377 -75.9377 -75.9377 -75.9377 -75.9377 -75.9377 -75.9377 -75.9377
   -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376 -75.9376
   -75.9376 -75.9375 -75.9375 -75.9375 -75.9374 -75.9374 -75.9374 -75.9374
   -75.9374 -75.9374 -75.9374 -75.9373 -75.9373 -75.9373 -75.9373 -75.9373
   -75.9372 -75.9372 -75.9372 -75.9367 -75.9367 -75.9367 -75.9366 -75.9366
   -75.9366 -75.9358 -75.9358 -75.9358 -75.9354 -75.9354 -75.9353 -75.9353
   -75.9353 -75.9353 -75.9353 -75.9353 -75.9353 -75.9353 -75.9353 -75.9352
   -75.9352 -75.9352 -75.9351 -75.9351 -75.9351 -75.9351 -75.9350 -75.9350
   -75.9350 -75.9350 -75.9350 -75.9350 -75.9350 -75.9349 -75.9349 -75.9349
   -75.9349 -75.9349 -75.9348 -75.9348 -75.9348 -75.9348 -75.9348 -75.9348
   -75.9345 -75.9345 -75.9345 -75.9322 -75.9322 -75.9322 -75.9322 -75.9322
   -75.9322 -75.9318 -75.9318 -75.9318 -75.9318 -75.9318 -75.9318 -75.9315
   -75.9315 -75.9315 -75.9315 -75.9315 -75.9314 -75.9314 -75.9314 -75.9313
   -75.9313 -75.9313 -75.9313 -75.9312 -75.9312 -75.9312 -75.9312 -75.9312
   -75.9312 -75.9311 -75.9311 -75.9311 -75.9310 -75.9310 -75.9310 -75.9278
   -75.9275 -75.9275 -75.9275 -75.9273 -75.9273 -75.9273 -75.9272 -75.9272
   -75.9272 -75.9271 -75.9271 -75.9268 -75.9268 -75.9268 -75.9264 -75.9264
   -75.9264 -75.9189 -75.9189 -75.9189 -75.9189 -75.9189 -75.9188 -75.9185
   -75.9185 -75.9185 -75.9184 -75.9184 -75.9184 -75.9177 -75.9177 -75.9177
   -75.9177 -75.9177 -75.9177 -75.9177 -75.9177 -75.9176 -75.9176 -75.9176
   -75.9176 -75.9174 -75.9174 -75.9174 -75.9174 -75.9174 -75.9174 -75.9172
   -75.9172 -75.9172 -75.9171 -75.9171 -75.9171 -72.0982 -39.4906 -39.4905
   -39.4904  -6.9395  -6.4381  -6.4272  -6.4272  -6.4272  -6.4214  -6.4214
    -6.4214  -6.4153  -6.2563  -6.2512  -6.2512  -6.2482  -6.2482  -6.2482
    -5.8370  -5.8325  -5.8325  -5.8325  -5.8304  -5.8304  -5.8304  -5.8292
    -5.8292  -5.8276  -5.8276  -5.8276  -5.7856  -5.7856  -5.7856  -5.7838
    -5.6297  -5.6297  -5.6297  -5.6229  -5.6154  -5.6154  -5.6154  -5.6141
    -5.6141  -5.6141  -5.6130  -5.6130  -5.6122  -5.6122  -5.6121  -5.6121
    -5.6121  -5.6119  -5.6119  -5.6119  -5.6096  -5.5904  -5.5904  -5.5904
    -5.4009  -5.4009  -5.4009  -5.3958  -5.3958  -5.3958  -5.3863  -5.3863
    -5.3863  -0.1812  -0.1812  -0.1812  -0.1700  -0.1695  -0.1695  -0.1676
    -0.1676  -0.1676  -0.1204  -0.1204  -0.1204  -0.1165  -0.1165  -0.1162
    -0.1162  -0.1162  -0.1130  -0.1130  -0.1130  -0.1120  -0.1120  -0.1108
    -0.1108  -0.1106  -0.1063  -0.1063  -0.1063  -0.0871  -0.0845  -0.0845
    -0.0845  -0.0794  -0.0769  -0.0769  -0.0769  -0.0727  -0.0727  -0.0719
    -0.0719  -0.0719  -0.0712  -0.0712  -0.0712  -0.0689  -0.0689  -0.0688
    -0.0673  -0.0673  -0.0673  -0.0664  -0.0664  -0.0664  -0.0652  -0.0652
    -0.0652  -0.0650  -0.0650  -0.0650  -0.0638  -0.0638  -0.0638  -0.0621
    -0.0621  -0.0621  -0.0585  -0.0582  -0.0582  -0.0532  -0.0532  -0.0532
    -0.0517  -0.0517  -0.0517  -0.0456  -0.0456  -0.0456  -0.0433  -0.0423
    -0.0423  -0.0383  -0.0383  -0.0383  -0.0370  -0.0370  -0.0370  -0.0347
    -0.0347  -0.0347  -0.0316  -0.0316  -0.0316  -0.0301  -0.0293  -0.0293
    -0.0272  -0.0272  -0.0272  -0.0261  -0.0261  -0.0261  -0.0244  -0.0244
    -0.0244  -0.0233   0.0085   0.0085   0.0125   0.0125   0.0125   0.0335
     0.0352   0.0352   0.0352   0.0354   0.0354   0.0354   0.0354   0.0354
     0.0354   0.0365   0.0365   0.0385   0.0385   0.0385   0.0455   0.0468
     0.0468   0.0468   0.0590   0.0590   0.0688   0.0688   0.0688   0.0748
     0.0748   0.0748   0.1181   0.1181   0.1181   0.1443   0.1443   0.1443
     0.1477   0.1477   0.1477   0.1533   0.1533   0.1542   0.1543   0.1543
     0.1543   0.1562   0.1562   0.1562   0.1572   0.1572   0.1572   0.1575
     0.1575   0.1575   0.1601   0.1601   0.1603   0.1603   0.1603   0.1613
     0.1617   0.1617   0.1617   0.1673   0.1673   0.1673   0.1725   0.1725
     0.1725   0.1764   0.1842   0.1842   0.2295   0.2295   0.2295   0.2396
     0.2420   0.2420   0.2482   0.2482   0.2482   0.2492   0.2492   0.2492
     0.2505   0.2505   0.2505   0.2533   0.2533   0.2546   0.2644   0.2644
     0.2644   0.2656   0.2656   0.2656   0.2663   0.2668   0.2668   0.2668
     0.2721   0.2721   0.2759   0.2759   0.2789   0.2789   0.2801   0.2801
     0.2801   0.2802   0.2802   0.2802   0.2842   0.2842   0.2842   0.2843
     0.2843   0.2843   0.2970   0.2970   0.3021   0.3021   0.3021   0.3039
     0.3039   0.3039   0.3088   0.3088   0.3088   0.3093   0.3093   0.3110
     0.3110   0.3126   0.3129   0.3129   0.3129   0.3140   0.3140   0.3140
     0.3150   0.3164   0.3164   0.3178   0.3178   0.3178   0.3192   0.3192
     0.3192   0.3212   0.3212   0.3212   0.3228   0.3262   0.3262   0.3262
     0.3412   0.3412   0.3476   0.3589   0.3589   0.3589   0.3702   0.3702
     0.3766   0.3766   0.3766   0.3776   0.3783   0.3783   0.3783   0.4590
     0.4590   0.4590   0.5235   0.5235   0.5237   0.5237   0.5237   0.5244
     0.5251   0.5251   0.5251   0.5267   0.5267   0.5267   0.5272   0.5272
     0.5272   0.5273   0.5273   0.5304   0.5304   0.5304   0.5308   0.5334
     0.5334   0.5334   0.5407   0.5809   0.5809   0.5809   0.7486   0.7486
     0.7486   0.7726   0.7726   0.7726   1.8704   1.8704   1.8704   1.8963
     2.5394   2.5394   2.5596   2.6981   2.6981   2.6981   2.7131   2.7131
     2.7145   2.7145   2.7145   2.7170   2.7391   2.7391   2.7426   2.7529
     2.7529   2.7529   2.7534   2.7534   2.7534   2.7567   2.7567   2.7567
     2.7655   2.7655   2.7721   2.7721   2.7721   2.7893   2.7893   2.7893
     3.0644   3.3343   3.3343   3.3343   3.4001   3.4001   3.4023   3.4023
     3.4023   3.4120   3.4120   3.4120   3.7128   4.7177   4.7177   4.7177
     4.7462   4.7462   4.7967   4.7980   4.7980   4.7980   4.8260   4.8306
     4.8306   4.8306   4.8762   4.9482   4.9482   4.9482   4.9644   4.9644
     4.9644   5.0765   5.0765   5.0765   5.0988   5.0988   5.1466   5.1466
     5.1466   5.1523   5.1542   5.1542   5.1542   5.1554   5.1554   5.1580
     5.1580   5.1580   5.2352   5.2452   5.2452   5.2801   5.2801   5.2801
     5.3036   5.3036   5.3036   5.3086   5.3086   5.3110   5.3156   5.3156
     5.3156   5.3184   5.3184   5.3184   5.3348   5.3348   5.3348   5.3377
     5.3377   5.3377   5.5363   5.6051   5.6051   5.6051   5.6146   5.6146
     5.6146   6.3068   6.3068   6.3068   6.3516   6.3516   6.3746   6.3746
     6.3746   6.3838   6.3838   6.3838   6.3912   6.3917   6.3917   6.3917
     6.3931   6.3932   6.3932   6.3998   6.3998   6.4022   6.4149   6.4149
     6.4149   6.7448   6.7448   6.7448   6.8280   6.8280   6.8280   6.8366
     6.8366   6.8366   6.8414   6.8414   6.8414   7.1994   7.1994   7.1994
     7.2333   7.2333   7.2967   7.2967   7.2967   7.3068   7.3148   7.3148
     7.3148   7.3398   7.3398   7.3398   7.3563   7.3563   7.3600   7.3600
     7.3600   7.7391   7.7391   7.7391   7.8583   7.8583   7.8706   7.8706
     7.8706   7.8732   7.8732   7.8732   7.8793   7.8793   7.8893   7.8893
     7.8893   8.4814   8.4814   8.4814  11.4261  11.9146  11.9146  11.9146
    12.2678  12.2678  12.2678  12.3322  12.4079  12.4079  12.6237  12.6318
    12.6318  12.6318  12.6436  12.6436  12.6436  12.7184  12.8684  12.9061
    12.9062  12.9062  12.9203  12.9203  13.1259  13.1259  13.1259  13.1276
    13.1384  13.1384  13.1419  13.1419  13.1419  13.1444  13.1444  13.1444
    13.1487  13.1487  13.1487  13.1505  13.1505  13.1505  13.1764  13.1899
    13.1899  13.1923  13.1923  13.1923  13.3569  13.6777  13.6777  13.8060
    13.8060  13.8060  13.9673  13.9673  13.9673  13.9734  13.9993  13.9993
    14.0101  14.0101  14.0101  14.0123  14.0123  14.0123  14.1938  14.1938
    14.1938  14.3582  14.5712  14.5712  14.8718  14.8718  14.8718  15.0661
    15.0661  15.0661  15.3503  15.3503  15.3503  15.4663  15.4663  15.4663
    15.5432  15.5432  15.5432  15.5480  15.5480  15.5480  15.5484  15.5599
    15.5599  15.5599  15.5649  15.5649  15.5649  15.5758  15.5758  15.6235
    15.6235  15.7653  15.7653  15.7653  15.7728  15.9075  15.9075  15.9075
    15.9366  15.9366  15.9432  15.9432  15.9432  15.9590  15.9590  15.9590
    16.0175  16.0175  16.1032  16.1032  16.1032  16.1057  16.1057  16.1057
    16.1062  16.1062  16.1120  16.1120  16.1120  16.1267  16.1609  16.1609
    16.1609  16.1791  16.1791  16.2235  16.2235  16.2235  16.2566  16.2566
    16.2566  16.3249  16.3249  16.3249  16.4417  16.4417  16.5624  16.6277
    16.6570  16.6570  16.6570  16.6721  16.6721  16.6721  16.6960  16.7374
    16.7374  16.7377  16.7493  16.7493  16.7815  16.7815  16.7815  16.8911
    16.8911  16.8911  16.9774  16.9774

     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   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000
     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  -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  -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  -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  -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  -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  -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  -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  -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  -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  -0.0000  -0.0000  -0.0000  -0.0000
    -0.0000  -0.0000  -0.0000  -0.0000

     the Fermi energy is     9.7716 ev

!    total energy              =  -26824.74886244 Ry
     Harris-Foulkes estimate   =  -26824.74886251 Ry
     estimated scf accuracy    <       0.00000010 Ry

     total magnetization       =     4.00 Bohr mag/cell
     absolute magnetization    =     4.49 Bohr mag/cell

     convergence has been achieved in   4 iterations

     Using ACE for calculation of exact exchange

!!   total energy              =  -26824.74886368 Ry
     Harris-Foulkes estimate   =  -26824.74886375 Ry
     est. exchange err (dexx)  =       0.00000124 Ry
     - averaged Fock potential =    1124.58232765 Ry
     + Fock energy (ACE)       =    -562.29366154 Ry

     EXX self-consistency reached

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  2   force =     0.03831230    0.03831230    0.03831230
     atom    2 type  2   force =    -0.00039580    0.00039580   -0.00025219
     atom    3 type  2   force =     0.00039580   -0.00039580   -0.00025219
     atom    4 type  2   force =     0.00023774   -0.00023774    0.00023774
     atom    5 type  2   force =     0.00026421    0.00012631    0.00012631
     atom    6 type  2   force =     0.00013662    0.00013662    0.00026719
     atom    7 type  2   force =     0.00012631   -0.00012631   -0.00026421
     atom    8 type  2   force =     0.00039580    0.00039580    0.00025219
     atom    9 type  2   force =     0.03831230   -0.03831230   -0.03831230
     atom   10 type  2   force =     0.00028029    0.00135401   -0.00028029
     atom   11 type  2   force =     0.00028029   -0.00028029    0.00135401
     atom   12 type  2   force =     0.00039580    0.00025219    0.00039580
     atom   13 type  2   force =    -0.00028029    0.00028029    0.00135401
     atom   14 type  2   force =    -0.00012631   -0.00012631    0.00026421
     atom   15 type  2   force =    -0.03831230    0.03831230   -0.03831230
     atom   16 type  2   force =     0.00025219    0.00039580    0.00039580
     atom   17 type  2   force =     0.00135401    0.00028029   -0.00028029
     atom   18 type  2   force =     0.00135401   -0.00028029    0.00028029
     atom   19 type  2   force =    -0.03831230   -0.03831230    0.03831230
     atom   20 type  2   force =    -0.00012631    0.00026421   -0.00012631
     atom   21 type  2   force =    -0.00012606   -0.00012606   -0.00012606
     atom   22 type  2   force =    -0.00039580   -0.00039580    0.00025219
     atom   23 type  2   force =     0.00013662   -0.00013662   -0.00026719
     atom   24 type  2   force =    -0.00023774    0.00023774    0.00023774
     atom   25 type  2   force =    -0.00013662    0.00013662   -0.00026719
     atom   26 type  2   force =    -0.00135401   -0.00028029   -0.00028029
     atom   27 type  2   force =    -0.00039580    0.00025219   -0.00039580
     atom   28 type  2   force =     0.00012606    0.00012606   -0.00012606
     atom   29 type  2   force =    -0.00013662   -0.00026719    0.00013662
     atom   30 type  2   force =    -0.00028029   -0.00135401   -0.00028029
     atom   31 type  2   force =     0.00020450    0.00020450   -0.00020450
     atom   32 type  2   force =    -0.00026719   -0.00013662    0.00013662
     atom   33 type  2   force =    -0.00012606    0.00012606    0.00012606
     atom   34 type  2   force =     0.00025219   -0.00039580   -0.00039580
     atom   35 type  2   force =    -0.00028029   -0.00028029   -0.00135401
     atom   36 type  2   force =    -0.00025219    0.00039580   -0.00039580
     atom   37 type  2   force =    -0.00012631    0.00012631   -0.00026421
     atom   38 type  2   force =     0.00026421   -0.00012631   -0.00012631
     atom   39 type  2   force =     0.00013662   -0.00026719   -0.00013662
     atom   40 type  2   force =     0.00012631   -0.00026421   -0.00012631
     atom   41 type  2   force =    -0.00028029    0.00135401    0.00028029
     atom   42 type  2   force =    -0.00026421    0.00012631   -0.00012631
     atom   43 type  2   force =    -0.00020450   -0.00020450   -0.00020450
     atom   44 type  2   force =     0.00023774    0.00023774   -0.00023774
     atom   45 type  2   force =     0.00026719   -0.00013662   -0.00013662
     atom   46 type  2   force =    -0.00013662    0.00026719   -0.00013662
     atom   47 type  2   force =    -0.00135401    0.00028029    0.00028029
     atom   48 type  2   force =    -0.00023774   -0.00023774   -0.00023774
     atom   49 type  2   force =    -0.00026421   -0.00012631    0.00012631
     atom   50 type  2   force =     0.00028029   -0.00135401    0.00028029
     atom   51 type  2   force =    -0.00013662   -0.00013662    0.00026719
     atom   52 type  2   force =     0.00028029    0.00028029   -0.00135401
     atom   53 type  2   force =     0.00026719    0.00013662    0.00013662
     atom   54 type  2   force =    -0.00012631   -0.00026421    0.00012631
     atom   55 type  2   force =     0.00012631    0.00026421    0.00012631
     atom   56 type  2   force =    -0.00026719    0.00013662   -0.00013662
     atom   57 type  2   force =    -0.00025219   -0.00039580    0.00039580
     atom   58 type  2   force =     0.00012606   -0.00012606    0.00012606
     atom   59 type  2   force =     0.00012631    0.00012631    0.00026421
     atom   60 type  2   force =     0.00020450   -0.00020450    0.00020450
     atom   61 type  2   force =    -0.00039580   -0.00025219    0.00039580
     atom   62 type  2   force =    -0.00020450    0.00020450    0.00020450
     atom   63 type  2   force =     0.00013662    0.00026719    0.00013662
     atom   64 type  2   force =     0.00039580   -0.00025219   -0.00039580
     atom   65 type  3   force =     0.00000000    0.00000000    0.00000000
     atom   66 type  1   force =     0.00099911   -0.00310141   -0.00099911
     atom   67 type  1   force =    -0.00310141    0.00099911   -0.00099911
     atom   68 type  1   force =    -0.00001316   -0.00005305   -0.00001316
     atom   69 type  1   force =    -0.00284459    0.00000000    0.00000000
     atom   70 type  1   force =    -0.00021227   -0.00021227   -0.00115930
     atom   71 type  1   force =    -0.00014024   -0.00063645    0.00063645
     atom   72 type  1   force =     0.00000000    0.00000000    0.00022685
     atom   73 type  1   force =     0.00310141    0.00099911    0.00099911
     atom   74 type  1   force =     0.00021227   -0.00021227    0.00115930
     atom   75 type  1   force =     0.00021227    0.00115930   -0.00021227
     atom   76 type  1   force =    -0.00000000    0.00022685    0.00000000
     atom   77 type  1   force =     0.00115930    0.00021227   -0.00021227
     atom   78 type  1   force =     0.00001316    0.00001316   -0.00005305
     atom   79 type  1   force =     0.00099911    0.00310141    0.00099911
     atom   80 type  1   force =     0.00022685    0.00000000    0.00000000
     atom   81 type  1   force =    -0.00021227    0.00021227    0.00115930
     atom   82 type  1   force =    -0.00021227    0.00115930    0.00021227
     atom   83 type  1   force =     0.00099911    0.00099911    0.00310141
     atom   84 type  1   force =     0.00001316   -0.00005305    0.00001316
     atom   85 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   86 type  1   force =     0.00063645    0.00063645    0.00014024
     atom   87 type  1   force =    -0.00001316    0.00005305    0.00001316
     atom   88 type  1   force =    -0.00005305   -0.00001316   -0.00001316
     atom   89 type  1   force =     0.00005305   -0.00001316    0.00001316
     atom   90 type  1   force =     0.00284459    0.00000000    0.00000000
     atom   91 type  1   force =     0.00063645    0.00014024    0.00063645
     atom   92 type  1   force =     0.00021227    0.00021227   -0.00115930
     atom   93 type  1   force =     0.00005305    0.00001316   -0.00001316
     atom   94 type  1   force =    -0.00000000    0.00284459    0.00000000
     atom   95 type  1   force =    -0.00063645   -0.00063645    0.00014024
     atom   96 type  1   force =     0.00001316    0.00005305   -0.00001316
     atom   97 type  1   force =    -0.00115930    0.00021227    0.00021227
     atom   98 type  1   force =     0.00014024    0.00063645    0.00063645
     atom   99 type  1   force =     0.00000000    0.00000000    0.00284459
     atom  100 type  1   force =    -0.00099911   -0.00310141    0.00099911
     atom  101 type  1   force =    -0.00063645   -0.00014024    0.00063645
     atom  102 type  1   force =    -0.00005305    0.00001316    0.00001316
     atom  103 type  1   force =    -0.00001316    0.00001316    0.00005305
     atom  104 type  1   force =    -0.00014024    0.00063645   -0.00063645
     atom  105 type  1   force =     0.00115930   -0.00021227    0.00021227
     atom  106 type  1   force =     0.00063645   -0.00014024   -0.00063645
     atom  107 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  108 type  1   force =    -0.00001316   -0.00001316   -0.00005305
     atom  109 type  1   force =    -0.00022685    0.00000000    0.00000000
     atom  110 type  1   force =     0.00000000   -0.00022685    0.00000000
     atom  111 type  1   force =     0.00310141   -0.00099911   -0.00099911
     atom  112 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  113 type  1   force =     0.00063645   -0.00063645   -0.00014024
     atom  114 type  1   force =    -0.00099911    0.00310141   -0.00099911
     atom  115 type  1   force =     0.00000000    0.00000000   -0.00022685
     atom  116 type  1   force =    -0.00099911   -0.00099911    0.00310141
     atom  117 type  1   force =    -0.00115930   -0.00021227   -0.00021227
     atom  118 type  1   force =    -0.00063645    0.00063645   -0.00014024
     atom  119 type  1   force =     0.00000000   -0.00284459    0.00000000
     atom  120 type  1   force =     0.00001316   -0.00001316    0.00005305
     atom  121 type  1   force =    -0.00099911    0.00099911   -0.00310141
     atom  122 type  1   force =     0.00021227   -0.00115930    0.00021227
     atom  123 type  1   force =     0.00000000    0.00000000   -0.00284459
     atom  124 type  1   force =    -0.00063645    0.00014024   -0.00063645
     atom  125 type  1   force =     0.00099911   -0.00099911   -0.00310141
     atom  126 type  1   force =     0.00014024   -0.00063645   -0.00063645
     atom  127 type  1   force =    -0.00021227   -0.00115930   -0.00021227
     atom  128 type  1   force =    -0.00310141   -0.00099911    0.00099911
     The non-local contrib.  to forces
     atom    1 type  2   force =     0.09206165    0.09206165    0.09206165
     atom    2 type  2   force =     0.00080446   -0.00080446    0.00060574
     atom    3 type  2   force =    -0.00080446    0.00080446    0.00060574
     atom    4 type  2   force =     0.00034343   -0.00034343    0.00034343
     atom    5 type  2   force =     0.00006843   -0.00031831   -0.00031831
     atom    6 type  2   force =    -0.00048198   -0.00048198    0.00066592
     atom    7 type  2   force =    -0.00031831    0.00031831   -0.00006843
     atom    8 type  2   force =    -0.00080446   -0.00080446   -0.00060574
     atom    9 type  2   force =     0.09206165   -0.09206165   -0.09206165
     atom   10 type  2   force =     0.00108097   -0.00093121   -0.00108097
     atom   11 type  2   force =     0.00108097   -0.00108097   -0.00093121
     atom   12 type  2   force =    -0.00080446   -0.00060574   -0.00080446
     atom   13 type  2   force =    -0.00108097    0.00108097   -0.00093121
     atom   14 type  2   force =     0.00031831    0.00031831    0.00006843
     atom   15 type  2   force =    -0.09206165    0.09206165   -0.09206165
     atom   16 type  2   force =    -0.00060574   -0.00080446   -0.00080446
     atom   17 type  2   force =    -0.00093121    0.00108097   -0.00108097
     atom   18 type  2   force =    -0.00093121   -0.00108097    0.00108097
     atom   19 type  2   force =    -0.09206165   -0.09206165    0.09206165
     atom   20 type  2   force =     0.00031831    0.00006843    0.00031831
     atom   21 type  2   force =     0.00016937    0.00016937    0.00016937
     atom   22 type  2   force =     0.00080446    0.00080446   -0.00060574
     atom   23 type  2   force =    -0.00048198    0.00048198   -0.00066592
     atom   24 type  2   force =    -0.00034343    0.00034343    0.00034343
     atom   25 type  2   force =     0.00048198   -0.00048198   -0.00066592
     atom   26 type  2   force =     0.00093121   -0.00108097   -0.00108097
     atom   27 type  2   force =     0.00080446   -0.00060574    0.00080446
     atom   28 type  2   force =    -0.00016937   -0.00016937    0.00016937
     atom   29 type  2   force =     0.00048198   -0.00066592   -0.00048198
     atom   30 type  2   force =    -0.00108097    0.00093121   -0.00108097
     atom   31 type  2   force =     0.00015856    0.00015856   -0.00015856
     atom   32 type  2   force =    -0.00066592    0.00048198   -0.00048198
     atom   33 type  2   force =     0.00016937   -0.00016937   -0.00016937
     atom   34 type  2   force =    -0.00060574    0.00080446    0.00080446
     atom   35 type  2   force =    -0.00108097   -0.00108097    0.00093121
     atom   36 type  2   force =     0.00060574   -0.00080446    0.00080446
     atom   37 type  2   force =     0.00031831   -0.00031831   -0.00006843
     atom   38 type  2   force =     0.00006843    0.00031831    0.00031831
     atom   39 type  2   force =    -0.00048198   -0.00066592    0.00048198
     atom   40 type  2   force =    -0.00031831   -0.00006843    0.00031831
     atom   41 type  2   force =    -0.00108097   -0.00093121    0.00108097
     atom   42 type  2   force =    -0.00006843   -0.00031831    0.00031831
     atom   43 type  2   force =    -0.00015856   -0.00015856   -0.00015856
     atom   44 type  2   force =     0.00034343    0.00034343   -0.00034343
     atom   45 type  2   force =     0.00066592    0.00048198    0.00048198
     atom   46 type  2   force =     0.00048198    0.00066592    0.00048198
     atom   47 type  2   force =     0.00093121    0.00108097    0.00108097
     atom   48 type  2   force =    -0.00034343   -0.00034343   -0.00034343
     atom   49 type  2   force =    -0.00006843    0.00031831   -0.00031831
     atom   50 type  2   force =     0.00108097    0.00093121    0.00108097
     atom   51 type  2   force =     0.00048198    0.00048198    0.00066592
     atom   52 type  2   force =     0.00108097    0.00108097    0.00093121
     atom   53 type  2   force =     0.00066592   -0.00048198   -0.00048198
     atom   54 type  2   force =     0.00031831   -0.00006843   -0.00031831
     atom   55 type  2   force =    -0.00031831    0.00006843   -0.00031831
     atom   56 type  2   force =    -0.00066592   -0.00048198    0.00048198
     atom   57 type  2   force =     0.00060574    0.00080446   -0.00080446
     atom   58 type  2   force =    -0.00016937    0.00016937   -0.00016937
     atom   59 type  2   force =    -0.00031831   -0.00031831    0.00006843
     atom   60 type  2   force =     0.00015856   -0.00015856    0.00015856
     atom   61 type  2   force =     0.00080446    0.00060574   -0.00080446
     atom   62 type  2   force =    -0.00015856    0.00015856    0.00015856
     atom   63 type  2   force =    -0.00048198    0.00066592   -0.00048198
     atom   64 type  2   force =    -0.00080446    0.00060574    0.00080446
     atom   65 type  3   force =    -0.00000000    0.00000000   -0.00000000
     atom   66 type  1   force =     0.00031590   -0.00703096   -0.00031590
     atom   67 type  1   force =    -0.00703096    0.00031590   -0.00031590
     atom   68 type  1   force =    -0.00069094    0.00105868   -0.00069094
     atom   69 type  1   force =    -0.00752581    0.00000000    0.00000000
     atom   70 type  1   force =    -0.00116976   -0.00116976    0.00241660
     atom   71 type  1   force =     0.00048848   -0.00019307    0.00019307
     atom   72 type  1   force =     0.00000000   -0.00000000   -0.00351670
     atom   73 type  1   force =     0.00703096    0.00031590    0.00031590
     atom   74 type  1   force =     0.00116976   -0.00116976   -0.00241660
     atom   75 type  1   force =     0.00116976   -0.00241660   -0.00116976
     atom   76 type  1   force =     0.00000000   -0.00351670    0.00000000
     atom   77 type  1   force =    -0.00241660    0.00116976   -0.00116976
     atom   78 type  1   force =     0.00069094    0.00069094    0.00105868
     atom   79 type  1   force =     0.00031590    0.00703096    0.00031590
     atom   80 type  1   force =    -0.00351670    0.00000000    0.00000000
     atom   81 type  1   force =    -0.00116976    0.00116976   -0.00241660
     atom   82 type  1   force =    -0.00116976   -0.00241660    0.00116976
     atom   83 type  1   force =     0.00031590    0.00031590    0.00703096
     atom   84 type  1   force =     0.00069094    0.00105868    0.00069094
     atom   85 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   86 type  1   force =     0.00019307    0.00019307   -0.00048848
     atom   87 type  1   force =    -0.00069094   -0.00105868    0.00069094
     atom   88 type  1   force =     0.00105868   -0.00069094   -0.00069094
     atom   89 type  1   force =    -0.00105868   -0.00069094    0.00069094
     atom   90 type  1   force =     0.00752581   -0.00000000   -0.00000000
     atom   91 type  1   force =     0.00019307   -0.00048848    0.00019307
     atom   92 type  1   force =     0.00116976    0.00116976    0.00241660
     atom   93 type  1   force =    -0.00105868    0.00069094   -0.00069094
     atom   94 type  1   force =     0.00000000    0.00752581    0.00000000
     atom   95 type  1   force =    -0.00019307   -0.00019307   -0.00048848
     atom   96 type  1   force =     0.00069094   -0.00105868   -0.00069094
     atom   97 type  1   force =     0.00241660    0.00116976    0.00116976
     atom   98 type  1   force =    -0.00048848    0.00019307    0.00019307
     atom   99 type  1   force =     0.00000000    0.00000000    0.00752581
     atom  100 type  1   force =    -0.00031590   -0.00703096    0.00031590
     atom  101 type  1   force =    -0.00019307    0.00048848    0.00019307
     atom  102 type  1   force =     0.00105868    0.00069094    0.00069094
     atom  103 type  1   force =    -0.00069094    0.00069094   -0.00105868
     atom  104 type  1   force =     0.00048848    0.00019307   -0.00019307
     atom  105 type  1   force =    -0.00241660   -0.00116976    0.00116976
     atom  106 type  1   force =     0.00019307    0.00048848   -0.00019307
     atom  107 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom  108 type  1   force =    -0.00069094   -0.00069094    0.00105868
     atom  109 type  1   force =     0.00351670    0.00000000   -0.00000000
     atom  110 type  1   force =    -0.00000000    0.00351670    0.00000000
     atom  111 type  1   force =     0.00703096   -0.00031590   -0.00031590
     atom  112 type  1   force =     0.00000000    0.00000000   -0.00000000
     atom  113 type  1   force =     0.00019307   -0.00019307    0.00048848
     atom  114 type  1   force =    -0.00031590    0.00703096   -0.00031590
     atom  115 type  1   force =     0.00000000    0.00000000    0.00351670
     atom  116 type  1   force =    -0.00031590   -0.00031590    0.00703096
     atom  117 type  1   force =     0.00241660   -0.00116976   -0.00116976
     atom  118 type  1   force =    -0.00019307    0.00019307    0.00048848
     atom  119 type  1   force =     0.00000000   -0.00752581   -0.00000000
     atom  120 type  1   force =     0.00069094   -0.00069094   -0.00105868
     atom  121 type  1   force =    -0.00031590    0.00031590   -0.00703096
     atom  122 type  1   force =     0.00116976    0.00241660    0.00116976
     atom  123 type  1   force =     0.00000000    0.00000000   -0.00752581
     atom  124 type  1   force =    -0.00019307   -0.00048848   -0.00019307
     atom  125 type  1   force =     0.00031590   -0.00031590   -0.00703096
     atom  126 type  1   force =    -0.00048848   -0.00019307   -0.00019307
     atom  127 type  1   force =    -0.00116976    0.00241660   -0.00116976
     atom  128 type  1   force =    -0.00703096   -0.00031590    0.00031590
     The ionic contribution  to forces
     atom    1 type  2   force =    -0.68005854   -0.68005854   -0.68005854
     atom    2 type  2   force =     0.00682554   -0.00682555   -0.21315410
     atom    3 type  2   force =    -0.00682555    0.00682554   -0.21315410
     atom    4 type  2   force =    -0.02376605    0.02376608   -0.02376605
     atom    5 type  2   force =    -0.03387115   -0.02331554   -0.02331554
     atom    6 type  2   force =     0.00428193    0.00428193   -0.12421429
     atom    7 type  2   force =    -0.02331535    0.02331559    0.03387120
     atom    8 type  2   force =    -0.00682562   -0.00682562    0.21315399
     atom    9 type  2   force =    -0.68005842    0.68005839    0.68005839
     atom   10 type  2   force =    -0.11373176    0.12656632    0.11373171
     atom   11 type  2   force =    -0.11373176    0.11373171    0.12656632
     atom   12 type  2   force =    -0.00682562    0.21315399   -0.00682562
     atom   13 type  2   force =     0.11373171   -0.11373176    0.12656632
     atom   14 type  2   force =     0.02331531    0.02331531   -0.03387123
     atom   15 type  2   force =     0.68005839   -0.68005842    0.68005839
     atom   16 type  2   force =     0.21315399   -0.00682562   -0.00682562
     atom   17 type  2   force =     0.12656632   -0.11373176    0.11373171
     atom   18 type  2   force =     0.12656632    0.11373171   -0.11373176
     atom   19 type  2   force =     0.68005839    0.68005839   -0.68005842
     atom   20 type  2   force =     0.02331531   -0.03387123    0.02331531
     atom   21 type  2   force =    -0.03158684   -0.03158684   -0.03158684
     atom   22 type  2   force =     0.00682566    0.00682566    0.21315418
     atom   23 type  2   force =     0.00428193   -0.00428186    0.12421436
     atom   24 type  2   force =     0.02376608   -0.02376605   -0.02376605
     atom   25 type  2   force =    -0.00428186    0.00428193    0.12421436
     atom   26 type  2   force =    -0.12656623    0.11373181    0.11373181
     atom   27 type  2   force =     0.00682566    0.21315418    0.00682566
     atom   28 type  2   force =     0.03158690    0.03158690   -0.03158675
     atom   29 type  2   force =    -0.00428186    0.12421436    0.00428193
     atom   30 type  2   force =     0.11373181   -0.12656623    0.11373181
     atom   31 type  2   force =    -0.05924128   -0.05924128    0.05924120
     atom   32 type  2   force =     0.12421436   -0.00428186    0.00428193
     atom   33 type  2   force =    -0.03158675    0.03158690    0.03158690
     atom   34 type  2   force =     0.21315418    0.00682566    0.00682566
     atom   35 type  2   force =     0.11373181    0.11373181   -0.12656623
     atom   36 type  2   force =    -0.21315410   -0.00682555    0.00682554
     atom   37 type  2   force =     0.02331559   -0.02331535    0.03387120
     atom   38 type  2   force =    -0.03387123    0.02331531    0.02331531
     atom   39 type  2   force =     0.00428193    0.12421436   -0.00428186
     atom   40 type  2   force =    -0.02331535    0.03387120    0.02331559
     atom   41 type  2   force =     0.11373171    0.12656632   -0.11373176
     atom   42 type  2   force =     0.03387120   -0.02331535    0.02331559
     atom   43 type  2   force =     0.05924118    0.05924118    0.05924118
     atom   44 type  2   force =    -0.02376605   -0.02376605    0.02376608
     atom   45 type  2   force =    -0.12421422   -0.00428179   -0.00428179
     atom   46 type  2   force =    -0.00428179   -0.12421422   -0.00428179
     atom   47 type  2   force =    -0.12656613   -0.11373158   -0.11373158
     atom   48 type  2   force =     0.02376624    0.02376624    0.02376624
     atom   49 type  2   force =     0.03387120    0.02331559   -0.02331535
     atom   50 type  2   force =    -0.11373158   -0.12656613   -0.11373158
     atom   51 type  2   force =    -0.00428179   -0.00428179   -0.12421422
     atom   52 type  2   force =    -0.11373158   -0.11373158   -0.12656613
     atom   53 type  2   force =    -0.12421429    0.00428193    0.00428193
     atom   54 type  2   force =     0.02331559    0.03387120   -0.02331535
     atom   55 type  2   force =    -0.02331554   -0.03387115   -0.02331554
     atom   56 type  2   force =     0.12421436    0.00428193   -0.00428186
     atom   57 type  2   force =    -0.21315410    0.00682554   -0.00682555
     atom   58 type  2   force =     0.03158690   -0.03158675    0.03158690
     atom   59 type  2   force =    -0.02331554   -0.02331554   -0.03387115
     atom   60 type  2   force =    -0.05924128    0.05924120   -0.05924128
     atom   61 type  2   force =     0.00682554   -0.21315410   -0.00682555
     atom   62 type  2   force =     0.05924120   -0.05924128   -0.05924128
     atom   63 type  2   force =     0.00428193   -0.12421429    0.00428193
     atom   64 type  2   force =    -0.00682555   -0.21315410    0.00682554
     atom   65 type  3   force =     0.00000001    0.00000001    0.00000001
     atom   66 type  1   force =     0.84639137   -0.38061650   -0.84639190
     atom   67 type  1   force =    -0.38061650    0.84639137   -0.84639190
     atom   68 type  1   force =    -0.18578070    0.01492343   -0.18578070
     atom   69 type  1   force =    -0.27419664   -0.00000022   -0.00000022
     atom   70 type  1   force =     0.05852992    0.05852992   -0.47917336
     atom   71 type  1   force =    -0.38316967   -0.22954657    0.22954609
     atom   72 type  1   force =     0.00000023    0.00000023    0.66439861
     atom   73 type  1   force =     0.38061656    0.84639177    0.84639177
     atom   74 type  1   force =    -0.05853011    0.05853023    0.47917310
     atom   75 type  1   force =    -0.05853011    0.47917310    0.05853023
     atom   76 type  1   force =     0.00000023    0.66439861    0.00000023
     atom   77 type  1   force =     0.47917310   -0.05853011    0.05853023
     atom   78 type  1   force =     0.18578098    0.18578098    0.01492381
     atom   79 type  1   force =     0.84639177    0.38061656    0.84639177
     atom   80 type  1   force =     0.66439861    0.00000023    0.00000023
     atom   81 type  1   force =     0.05853023   -0.05853011    0.47917310
     atom   82 type  1   force =     0.05853023    0.47917310   -0.05853011
     atom   83 type  1   force =     0.84639177    0.84639177    0.38061656
     atom   84 type  1   force =     0.18578098    0.01492381    0.18578098
     atom   85 type  1   force =     0.00000001    0.00000001    0.00000001
     atom   86 type  1   force =     0.22954643    0.22954643    0.38316958
     atom   87 type  1   force =    -0.18578043   -0.01492327    0.18578086
     atom   88 type  1   force =     0.01492343   -0.18578070   -0.18578070
     atom   89 type  1   force =    -0.01492327   -0.18578043    0.18578086
     atom   90 type  1   force =     0.27419681    0.00000016    0.00000016
     atom   91 type  1   force =     0.22954643    0.38316958    0.22954643
     atom   92 type  1   force =    -0.05852995   -0.05852995   -0.47917289
     atom   93 type  1   force =    -0.01492327    0.18578086   -0.18578043
     atom   94 type  1   force =     0.00000016    0.27419681    0.00000016
     atom   95 type  1   force =    -0.22954661   -0.22954661    0.38316921
     atom   96 type  1   force =     0.18578086   -0.01492327   -0.18578043
     atom   97 type  1   force =    -0.47917289   -0.05852995   -0.05852995
     atom   98 type  1   force =     0.38316958    0.22954643    0.22954643
     atom   99 type  1   force =     0.00000016    0.00000016    0.27419681
     atom  100 type  1   force =    -0.84639190   -0.38061650    0.84639137
     atom  101 type  1   force =    -0.22954657   -0.38316967    0.22954609
     atom  102 type  1   force =     0.01492381    0.18578098    0.18578098
     atom  103 type  1   force =    -0.18578043    0.18578086   -0.01492327
     atom  104 type  1   force =    -0.38316967    0.22954609   -0.22954657
     atom  105 type  1   force =     0.47917310    0.05853023   -0.05853011
     atom  106 type  1   force =     0.22954609   -0.38316967   -0.22954657
     atom  107 type  1   force =     0.00000001    0.00000001    0.00000001
     atom  108 type  1   force =    -0.18578070   -0.18578070    0.01492343
     atom  109 type  1   force =    -0.66439869   -0.00000016   -0.00000016
     atom  110 type  1   force =    -0.00000016   -0.66439869   -0.00000016
     atom  111 type  1   force =     0.38061608   -0.84639199   -0.84639199
     atom  112 type  1   force =     0.00000001    0.00000001    0.00000001
     atom  113 type  1   force =     0.22954609   -0.22954657   -0.38316967
     atom  114 type  1   force =    -0.84639199    0.38061608   -0.84639199
     atom  115 type  1   force =    -0.00000016   -0.00000016   -0.66439869
     atom  116 type  1   force =    -0.84639199   -0.84639199    0.38061608
     atom  117 type  1   force =    -0.47917336    0.05852992    0.05852992
     atom  118 type  1   force =    -0.22954657    0.22954609   -0.38316967
     atom  119 type  1   force =    -0.00000022   -0.27419664   -0.00000022
     atom  120 type  1   force =     0.18578086   -0.18578043   -0.01492327
     atom  121 type  1   force =    -0.84639190    0.84639137   -0.38061650
     atom  122 type  1   force =    -0.05852995   -0.47917289   -0.05852995
     atom  123 type  1   force =    -0.00000022   -0.00000022   -0.27419664
     atom  124 type  1   force =    -0.22954661    0.38316921   -0.22954661
     atom  125 type  1   force =     0.84639137   -0.84639190   -0.38061650
     atom  126 type  1   force =     0.38316921   -0.22954661   -0.22954661
     atom  127 type  1   force =     0.05852992   -0.47917336    0.05852992
     atom  128 type  1   force =    -0.38061650   -0.84639190    0.84639137
     The local contribution  to forces
     atom    1 type  2   force =     0.62628178    0.62627765    0.62628069
     atom    2 type  2   force =    -0.00798375    0.00798380    0.21228353
     atom    3 type  2   force =     0.00798570   -0.00798568    0.21228137
     atom    4 type  2   force =     0.02370420   -0.02370271    0.02370481
     atom    5 type  2   force =     0.03401617    0.02381666    0.02381405
     atom    6 type  2   force =    -0.00361685   -0.00361697    0.12388072
     atom    7 type  2   force =     0.02381710   -0.02381548   -0.03401532
     atom    8 type  2   force =     0.00798382    0.00798429   -0.21228327
     atom    9 type  2   force =     0.62628445   -0.62628696   -0.62628401
     atom   10 type  2   force =     0.11291135   -0.12424170   -0.11291113
     atom   11 type  2   force =     0.11290975   -0.11291144   -0.12424009
     atom   12 type  2   force =     0.00798399   -0.21228234    0.00798424
     atom   13 type  2   force =    -0.11291314    0.11291140   -0.12424188
     atom   14 type  2   force =    -0.02381770   -0.02381459    0.03401582
     atom   15 type  2   force =    -0.62628039    0.62627777   -0.62628147
     atom   16 type  2   force =    -0.21228326    0.00798396    0.00798372
     atom   17 type  2   force =    -0.12424102    0.11291077   -0.11291351
     atom   18 type  2   force =    -0.12423967   -0.11291212    0.11290978
     atom   19 type  2   force =    -0.62628340   -0.62628744    0.62628382
     atom   20 type  2   force =    -0.02381720    0.03401635   -0.02381589
     atom   21 type  2   force =     0.03133766    0.03133763    0.03133753
     atom   22 type  2   force =    -0.00798529   -0.00798485   -0.21228178
     atom   23 type  2   force =    -0.00361790    0.00361809   -0.12388137
     atom   24 type  2   force =    -0.02370393    0.02370544    0.02370353
     atom   25 type  2   force =     0.00361654   -0.00361630   -0.12388036
     atom   26 type  2   force =     0.12424008   -0.11291129   -0.11290942
     atom   27 type  2   force =    -0.00798373   -0.21228255   -0.00798388
     atom   28 type  2   force =    -0.03133838   -0.03133842    0.03133833
     atom   29 type  2   force =     0.00361629   -0.12388029   -0.00361630
     atom   30 type  2   force =    -0.11291078    0.12423944   -0.11291182
     atom   31 type  2   force =     0.05924676    0.05924707   -0.05924709
     atom   32 type  2   force =    -0.12388181    0.00361780   -0.00361799
     atom   33 type  2   force =     0.03133886   -0.03133880   -0.03133870
     atom   34 type  2   force =    -0.21228130   -0.00798517   -0.00798575
     atom   35 type  2   force =    -0.11290954   -0.11291240    0.12424036
     atom   36 type  2   force =     0.21228318    0.00798375   -0.00798382
     atom   37 type  2   force =    -0.02381448    0.02381617   -0.03401670
     atom   38 type  2   force =     0.03401515   -0.02381530   -0.02381710
     atom   39 type  2   force =    -0.00361655   -0.12388065    0.00361684
     atom   40 type  2   force =     0.02381545   -0.03401506   -0.02381567
     atom   41 type  2   force =    -0.11291150   -0.12424225    0.11291201
     atom   42 type  2   force =    -0.03401636    0.02381724   -0.02381428
     atom   43 type  2   force =    -0.05924593   -0.05924555   -0.05924582
     atom   44 type  2   force =     0.02370337    0.02370590   -0.02370350
     atom   45 type  2   force =     0.12388150    0.00361740    0.00361761
     atom   46 type  2   force =     0.00361752    0.12388202    0.00361749
     atom   47 type  2   force =     0.12424150    0.11291066    0.11291297
     atom   48 type  2   force =    -0.02370510   -0.02370258   -0.02370421
     atom   49 type  2   force =    -0.03401540   -0.02381540    0.02381757
     atom   50 type  2   force =     0.11291138    0.12423901    0.11291076
     atom   51 type  2   force =     0.00361772    0.00361758    0.12388132
     atom   52 type  2   force =     0.11291336    0.11291041    0.12424113
     atom   53 type  2   force =     0.12388051   -0.00361641   -0.00361648
     atom   54 type  2   force =    -0.02381574   -0.03401551    0.02381482
     atom   55 type  2   force =     0.02381642    0.03401597    0.02381697
     atom   56 type  2   force =    -0.12388110   -0.00361673    0.00361687
     atom   57 type  2   force =     0.21228143   -0.00798501    0.00798527
     atom   58 type  2   force =    -0.03133745    0.03133753   -0.03133741
     atom   59 type  2   force =     0.02381403    0.02381721    0.03401637
     atom   60 type  2   force =     0.05924547   -0.05924554    0.05924571
     atom   61 type  2   force =    -0.00798487    0.21228230    0.00798467
     atom   62 type  2   force =    -0.05924757    0.05924744    0.05924738
     atom   63 type  2   force =    -0.00361785    0.12388207   -0.00361811
     atom   64 type  2   force =     0.00798507    0.21228186   -0.00798562
     atom   65 type  3   force =     0.00000176   -0.00001025   -0.00000088
     atom   66 type  1   force =    -0.84550322    0.38459853    0.84550526
     atom   67 type  1   force =     0.38459909   -0.84550450    0.84549890
     atom   68 type  1   force =     0.18670941   -0.01603090    0.18671095
     atom   69 type  1   force =     0.27880663    0.00000013   -0.00000675
     atom   70 type  1   force =    -0.05739677   -0.05739879    0.47568828
     atom   71 type  1   force =     0.38261015    0.22886845   -0.22886805
     atom   72 type  1   force =    -0.00000045   -0.00000053   -0.66073562
     atom   73 type  1   force =    -0.38459705   -0.84550324   -0.84549891
     atom   74 type  1   force =     0.05739677   -0.05739747   -0.47568608
     atom   75 type  1   force =     0.05739511   -0.47568743   -0.05739509
     atom   76 type  1   force =     0.00000031   -0.66073418    0.00000048
     atom   77 type  1   force =    -0.47569104    0.05739814   -0.05740008
     atom   78 type  1   force =    -0.18671477   -0.18670669   -0.01603269
     atom   79 type  1   force =    -0.84549989   -0.38459849   -0.84550338
     atom   80 type  1   force =    -0.66073578   -0.00000104   -0.00000075
     atom   81 type  1   force =    -0.05739771    0.05739702   -0.47569220
     atom   82 type  1   force =    -0.05739445   -0.47568984    0.05739598
     atom   83 type  1   force =    -0.84549715   -0.84550473   -0.38459875
     atom   84 type  1   force =    -0.18671227   -0.01603041   -0.18670866
     atom   85 type  1   force =     0.00000062    0.00000033    0.00000036
     atom   86 type  1   force =    -0.22886807   -0.22886682   -0.38260411
     atom   87 type  1   force =     0.18670994    0.01603565   -0.18671026
     atom   88 type  1   force =    -0.01603413    0.18671274    0.18670631
     atom   89 type  1   force =     0.01603228    0.18671386   -0.18670614
     atom   90 type  1   force =    -0.27880698    0.00000145    0.00000697
     atom   91 type  1   force =    -0.22886581   -0.38260633   -0.22886581
     atom   92 type  1   force =     0.05739893    0.05739697    0.47569079
     atom   93 type  1   force =     0.01603212   -0.18670761    0.18671341
     atom   94 type  1   force =     0.00000051   -0.27880571   -0.00000200
     atom   95 type  1   force =     0.22886782    0.22886916   -0.38260980
     atom   96 type  1   force =    -0.18671096    0.01603526    0.18670872
     atom   97 type  1   force =     0.47569179    0.05739621    0.05739844
     atom   98 type  1   force =    -0.38260343   -0.22886868   -0.22886990
     atom   99 type  1   force =     0.00000667   -0.00000134   -0.27880744
     atom  100 type  1   force =     0.84550428    0.38459887   -0.84550366
     atom  101 type  1   force =     0.22887137    0.38260714   -0.22887230
     atom  102 type  1   force =    -0.01603386   -0.18670836   -0.18671283
     atom  103 type  1   force =     0.18671289   -0.18670864    0.01603351
     atom  104 type  1   force =     0.38260305   -0.22886690    0.22886808
     atom  105 type  1   force =    -0.47568730   -0.05739921    0.05739868
     atom  106 type  1   force =    -0.22887188    0.38260978    0.22887180
     atom  107 type  1   force =    -0.00000103    0.00000045   -0.00000026
     atom  108 type  1   force =     0.18670586    0.18671390   -0.01603333
     atom  109 type  1   force =     0.66073538   -0.00000129    0.00000047
     atom  110 type  1   force =     0.00000005    0.66073698   -0.00000076
     atom  111 type  1   force =    -0.38459845    0.84550146    0.84550722
     atom  112 type  1   force =    -0.00000185    0.00000670    0.00000094
     atom  113 type  1   force =    -0.22886868    0.22886909    0.38261201
     atom  114 type  1   force =     0.84550267   -0.38459910    0.84550083
     atom  115 type  1   force =     0.00000079   -0.00000179    0.66073592
     atom  116 type  1   force =     0.84550770    0.84550022   -0.38460051
     atom  117 type  1   force =     0.47568683   -0.05739744   -0.05739659
     atom  118 type  1   force =     0.22886824   -0.22886792    0.38260225
     atom  119 type  1   force =    -0.00000084    0.27880807    0.00000223
     atom  120 type  1   force =    -0.18670786    0.18671204    0.01603327
     atom  121 type  1   force =     0.84549929   -0.84550282    0.38459850
     atom  122 type  1   force =     0.05740104    0.47568922    0.05740122
     atom  123 type  1   force =    -0.00000702    0.00000291    0.27880706
     atom  124 type  1   force =     0.22886562   -0.38260489    0.22886649
     atom  125 type  1   force =    -0.84550592    0.84550254    0.38459932
     atom  126 type  1   force =    -0.38261175    0.22887054    0.22887009
     atom  127 type  1   force =    -0.05740049    0.47569038   -0.05740168
     atom  128 type  1   force =     0.38460022    0.84550107   -0.84550805
     The core correction contribution to forces
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    6 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    7 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    8 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    9 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   10 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   11 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   12 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   13 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   14 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   15 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   16 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   17 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   18 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   19 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   20 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   21 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   22 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   23 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   24 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   25 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   26 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   27 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   28 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   29 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   30 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   31 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   32 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   33 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   34 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   35 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   36 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   37 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   38 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   39 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   40 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   41 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   42 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   43 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   44 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   45 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   46 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   47 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   48 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   49 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   50 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   51 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   52 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   53 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   54 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   55 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   56 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   57 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   58 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   59 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   60 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   61 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   62 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   63 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   64 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   65 type  3   force =     0.00000000    0.00000000    0.00000000
     atom   66 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   67 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   68 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   69 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   70 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   71 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   72 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   73 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   74 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   75 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   76 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   77 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   78 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   79 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   80 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   81 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   82 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   83 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   84 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   85 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   86 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   87 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   88 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   89 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   90 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   91 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   92 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   93 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   94 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   95 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   96 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   97 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   98 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   99 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  100 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  101 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  102 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  103 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  104 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  105 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  106 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  107 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  108 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  109 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  110 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  111 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  112 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  113 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  114 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  115 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  116 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  117 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  118 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  119 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  120 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  121 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  122 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  123 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  124 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  125 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  126 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  127 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  128 type  1   force =     0.00000000    0.00000000    0.00000000
     The Hubbard contrib.    to forces
     atom    1 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    3 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    4 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    5 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    6 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    7 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    8 type  2   force =     0.00000000    0.00000000    0.00000000
     atom    9 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   10 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   11 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   12 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   13 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   14 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   15 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   16 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   17 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   18 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   19 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   20 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   21 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   22 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   23 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   24 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   25 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   26 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   27 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   28 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   29 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   30 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   31 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   32 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   33 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   34 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   35 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   36 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   37 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   38 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   39 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   40 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   41 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   42 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   43 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   44 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   45 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   46 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   47 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   48 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   49 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   50 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   51 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   52 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   53 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   54 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   55 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   56 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   57 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   58 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   59 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   60 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   61 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   62 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   63 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   64 type  2   force =     0.00000000    0.00000000    0.00000000
     atom   65 type  3   force =     0.00000000    0.00000000    0.00000000
     atom   66 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   67 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   68 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   69 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   70 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   71 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   72 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   73 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   74 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   75 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   76 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   77 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   78 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   79 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   80 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   81 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   82 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   83 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   84 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   85 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   86 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   87 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   88 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   89 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   90 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   91 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   92 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   93 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   94 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   95 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   96 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   97 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   98 type  1   force =     0.00000000    0.00000000    0.00000000
     atom   99 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  100 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  101 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  102 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  103 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  104 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  105 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  106 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  107 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  108 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  109 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  110 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  111 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  112 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  113 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  114 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  115 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  116 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  117 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  118 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  119 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  120 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  121 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  122 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  123 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  124 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  125 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  126 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  127 type  1   force =     0.00000000    0.00000000    0.00000000
     atom  128 type  1   force =     0.00000000    0.00000000    0.00000000
     The SCF correction term to forces
     atom    1 type  2   force =     0.00002553    0.00002901    0.00002655
     atom    2 type  2   force =    -0.00004185    0.00004259    0.00001268
     atom    3 type  2   force =     0.00004056   -0.00003982    0.00001461
     atom    4 type  2   force =    -0.00004381    0.00004217   -0.00004447
     atom    5 type  2   force =     0.00005085   -0.00005630   -0.00005350
     atom    6 type  2   force =    -0.00004639   -0.00004630   -0.00006496
     atom    7 type  2   force =    -0.00005762    0.00005555   -0.00005166
     atom    8 type  2   force =     0.00004174    0.00004216   -0.00001287
     atom    9 type  2   force =     0.00002656   -0.00002492   -0.00002683
     atom   10 type  2   force =     0.00002037   -0.00003998   -0.00002054
     atom   11 type  2   force =     0.00002175   -0.00001996   -0.00004100
     atom   12 type  2   force =     0.00004198   -0.00001360    0.00004175
     atom   13 type  2   force =    -0.00001786    0.00001969   -0.00003917
     atom   14 type  2   force =     0.00005831    0.00005469    0.00005115
     atom   15 type  2   force =    -0.00002688    0.00002859   -0.00002539
     atom   16 type  2   force =    -0.00001303    0.00004224    0.00004163
     atom   17 type  2   force =    -0.00004010    0.00002017   -0.00001715
     atom   18 type  2   force =    -0.00004136   -0.00001889    0.00002144
     atom   19 type  2   force =    -0.00002767   -0.00002426    0.00002693
     atom   20 type  2   force =     0.00005715    0.00005070    0.00005578
     atom   21 type  2   force =    -0.00004618   -0.00004653   -0.00004595
     atom   22 type  2   force =    -0.00004118   -0.00004077   -0.00001417
     atom   23 type  2   force =    -0.00004582    0.00004541    0.00006598
     atom   24 type  2   force =     0.00004364   -0.00004531   -0.00004303
     atom   25 type  2   force =     0.00004673   -0.00004717    0.00006446
     atom   26 type  2   force =     0.00004087   -0.00001989   -0.00002184
     atom   27 type  2   force =    -0.00004240   -0.00001353   -0.00004215
     atom   28 type  2   force =     0.00004702    0.00004670   -0.00004708
     atom   29 type  2   force =     0.00004700    0.00006439   -0.00004713
     atom   30 type  2   force =    -0.00001965    0.00004104   -0.00001845
     atom   31 type  2   force =     0.00004046    0.00004043   -0.00003988
     atom   32 type  2   force =     0.00006640    0.00004550   -0.00004550
     atom   33 type  2   force =    -0.00004778    0.00004716    0.00004727
     atom   34 type  2   force =    -0.00001490   -0.00004024   -0.00004039
     atom   35 type  2   force =    -0.00002199   -0.00001888    0.00004062
     atom   36 type  2   force =     0.00001319    0.00004254   -0.00004159
     atom   37 type  2   force =     0.00005413   -0.00005622   -0.00005024
     atom   38 type  2   force =     0.00005193    0.00005520    0.00005745
     atom   39 type  2   force =    -0.00004689    0.00006484    0.00004630
     atom   40 type  2   force =    -0.00005534   -0.00005190    0.00005553
     atom   41 type  2   force =    -0.00002016   -0.00003937    0.00001959
     atom   42 type  2   force =    -0.00005060   -0.00005730    0.00005383
     atom   43 type  2   force =    -0.00004135   -0.00004142   -0.00004129
     atom   44 type  2   force =    -0.00004291   -0.00004585    0.00004298
     atom   45 type  2   force =    -0.00006622    0.00004581    0.00004561
     atom   46 type  2   force =     0.00004551   -0.00006674    0.00004544
     atom   47 type  2   force =     0.00003942    0.00002005    0.00001759
     atom   48 type  2   force =     0.00004473    0.00004183    0.00004354
     atom   49 type  2   force =    -0.00005152    0.00005514   -0.00005805
     atom   50 type  2   force =     0.00001873    0.00004143    0.00001945
     atom   51 type  2   force =     0.00004574    0.00004587   -0.00006604
     atom   52 type  2   force =     0.00001740    0.00002057    0.00003981
     atom   53 type  2   force =    -0.00006467   -0.00004685   -0.00004655
     atom   54 type  2   force =     0.00005542   -0.00005138   -0.00005470
     atom   55 type  2   force =    -0.00005602    0.00005106   -0.00005686
     atom   56 type  2   force =     0.00006530   -0.00004660    0.00004609
     atom   57 type  2   force =     0.00001458   -0.00004043    0.00004092
     atom   58 type  2   force =     0.00004583   -0.00004651    0.00004565
     atom   59 type  2   force =    -0.00005362   -0.00005727    0.00005060
     atom   60 type  2   force =     0.00004191   -0.00004146    0.00004156
     atom   61 type  2   force =    -0.00004069    0.00001405    0.00004080
     atom   62 type  2   force =    -0.00003945    0.00003994    0.00003962
     atom   63 type  2   force =    -0.00004534   -0.00006673   -0.00004494
     atom   64 type  2   force =     0.00004037    0.00001460   -0.00003984
     atom   65 type  3   force =    -0.00000241    0.00001160    0.00000119
     atom   66 type  1   force =    -0.00020710   -0.00004501    0.00020534
     atom   67 type  1   force =    -0.00005485   -0.00019922    0.00021125
     atom   68 type  1   force =    -0.00025012   -0.00000543   -0.00025229
     atom   69 type  1   force =     0.00007107    0.00000007    0.00000979
     atom   70 type  1   force =    -0.00017433   -0.00017452   -0.00008915
     atom   71 type  1   force =    -0.00007012    0.00023630   -0.00023465
     atom   72 type  1   force =    -0.00000118   -0.00000055    0.00008062
     atom   73 type  1   force =     0.00005167   -0.00020151   -0.00021089
     atom   74 type  1   force =     0.00017460   -0.00017674    0.00008630
     atom   75 type  1   force =     0.00017912    0.00008887   -0.00017949
     atom   76 type  1   force =    -0.00000073    0.00007892   -0.00000096
     atom   77 type  1   force =     0.00009573    0.00017310   -0.00017350
     atom   78 type  1   force =     0.00025812    0.00024604   -0.00000347
     atom   79 type  1   force =    -0.00020708    0.00005978   -0.00020252
     atom   80 type  1   force =     0.00008064    0.00000009   -0.00000080
     atom   81 type  1   force =    -0.00017670    0.00017477    0.00009751
     atom   82 type  1   force =    -0.00018030    0.00009236    0.00017809
     atom   83 type  1   force =    -0.00021318   -0.00019943    0.00005331
     atom   84 type  1   force =     0.00025379   -0.00000670    0.00024852
     atom   85 type  1   force =    -0.00000078   -0.00000138   -0.00000048
     atom   86 type  1   force =    -0.00023505   -0.00023574    0.00006234
     atom   87 type  1   force =    -0.00025226   -0.00000197    0.00025211
     atom   88 type  1   force =    -0.00000028   -0.00025570   -0.00024586
     atom   89 type  1   force =     0.00000268   -0.00025764    0.00024538
     atom   90 type  1   force =    -0.00007100   -0.00000221   -0.00001002
     atom   91 type  1   force =    -0.00023873    0.00006582   -0.00023842
     atom   92 type  1   force =     0.00017461    0.00017457   -0.00009580
     atom   93 type  1   force =     0.00000356    0.00024758   -0.00025689
     atom   94 type  1   force =    -0.00000090   -0.00006948    0.00000244
     atom   95 type  1   force =     0.00023579    0.00023515    0.00007030
     atom   96 type  1   force =     0.00025313   -0.00000147   -0.00025041
     atom   97 type  1   force =    -0.00009718    0.00017579    0.00017549
     atom   98 type  1   force =     0.00006123   -0.00023342   -0.00023245
     atom   99 type  1   force =    -0.00000963    0.00000149   -0.00007064
     atom  100 type  1   force =     0.00020617   -0.00004567   -0.00020680
     atom  101 type  1   force =     0.00023082   -0.00006544   -0.00022854
     atom  102 type  1   force =    -0.00000194    0.00024845    0.00025528
     atom  103 type  1   force =    -0.00025624    0.00024913    0.00000154
     atom  104 type  1   force =    -0.00006079   -0.00023539    0.00023521
     atom  105 type  1   force =     0.00008799   -0.00017432    0.00017198
     atom  106 type  1   force =    -0.00022941   -0.00006912    0.00022992
     atom  107 type  1   force =     0.00000124    0.00000022    0.00000033
     atom  108 type  1   force =    -0.00024531   -0.00025740   -0.00000132
     atom  109 type  1   force =    -0.00008022    0.00000102    0.00000107
     atom  110 type  1   force =     0.00000020   -0.00008198    0.00000123
     atom  111 type  1   force =     0.00005162    0.00021131    0.00020056
     atom  112 type  1   force =     0.00000248   -0.00000927   -0.00000125
     atom  113 type  1   force =    -0.00023378    0.00023511   -0.00007270
     atom  114 type  1   force =     0.00020333    0.00006130    0.00020657
     atom  115 type  1   force =     0.00000067    0.00000166   -0.00008090
     atom  116 type  1   force =     0.00019933    0.00021324    0.00005396
     atom  117 type  1   force =    -0.00008703   -0.00017642   -0.00017478
     atom  118 type  1   force =     0.00023497   -0.00023369   -0.00005968
     atom  119 type  1   force =     0.00000139    0.00007255   -0.00000267
     atom  120 type  1   force =     0.00024796   -0.00025505    0.00000119
     atom  121 type  1   force =     0.00021033   -0.00020172   -0.00005284
     atom  122 type  1   force =     0.00016957   -0.00009286    0.00016935
     atom  123 type  1   force =     0.00001015   -0.00000364    0.00007103
     atom  124 type  1   force =     0.00023925    0.00006443    0.00023777
     atom  125 type  1   force =    -0.00020123    0.00020996   -0.00005134
     atom  126 type  1   force =     0.00007286    0.00023344    0.00023259
     atom  127 type  1   force =    -0.00017022   -0.00009391   -0.00016875
     atom  128 type  1   force =    -0.00005396    0.00021180   -0.00019842

     Total force =     0.133648     Total SCF correction =     0.002282


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  185.94
   0.00126402  -0.00000000  -0.00000000        185.94     -0.00     -0.00
   0.00000000   0.00126402   0.00000000          0.00    185.94      0.00
  -0.00000000   0.00000000   0.00126402         -0.00      0.00    185.94

     kinetic stress (kbar)  64678.28      0.00     -0.00
                                0.00  64678.28      0.00
                               -0.00     -0.00  64678.28

     local   stress (kbar)  -7007.70     -0.00     -0.00
                               -0.00  -7007.70     -0.00
                               -0.00     -0.00  -7007.70

     nonloc. stress (kbar) -42988.38     -0.00     -0.00
                               -0.00 -42988.38      0.00
                                0.00      0.00 -42988.38

     hartree stress (kbar)  31542.75      0.00      0.00
                                0.00  31542.75      0.00
                                0.00      0.00  31542.75

     exc-cor stress (kbar)  -5359.10      0.00      0.00
                                0.00  -5359.10     -0.00
                                0.00     -0.00  -5359.10

     corecor stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     ewald   stress (kbar) -39040.24      0.00      0.00
                                0.00 -39040.24      0.00
                                0.00      0.00 -39040.24

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     london  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     DFT-D3  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     XDM     stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     dft-nl  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     TS-vdW  stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00


     EXX     stress (kbar)  -1639.67      0.00      0.00
                                0.00  -1639.67     -0.00
                                0.00     -0.00  -1639.67



     Writing output data file fe0.save/

     init_run     :     93.49s CPU    134.10s WALL (       1 calls)
     electrons    :  13559.33s CPU  19003.46s WALL (       5 calls)
     forces       :     59.69s CPU    165.80s WALL (       1 calls)
     stress       :   6792.60s CPU  14848.21s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     88.14s CPU    127.32s WALL (       1 calls)
     wfcinit:atom :      0.13s CPU      0.19s WALL (       2 calls)
     wfcinit:wfcr :     87.56s CPU    126.49s WALL (       2 calls)
     potinit      :      2.49s CPU      3.72s WALL (       1 calls)
     hinit0       :      1.02s CPU      1.16s WALL (       1 calls)

     Called by electrons:
     c_bands      :  12278.95s CPU  17048.31s WALL (      35 calls)
     sum_band     :   1183.01s CPU   1767.40s WALL (      35 calls)
     v_of_rho     :     71.42s CPU    121.49s WALL (      36 calls)
     v_h          :      3.46s CPU      6.74s WALL (      36 calls)
     v_xc         :     67.95s CPU    114.65s WALL (      36 calls)
     mix_rho      :     13.11s CPU     23.18s WALL (      35 calls)

     Called by c_bands:
     init_us_2    :     27.37s CPU    225.62s WALL (     146 calls)
     regterg      :  12153.39s CPU  16687.30s WALL (      70 calls)

     Called by sum_band:

     Called by *egterg:
     h_psi        :   7420.65s CPU  10763.60s WALL (     307 calls)
     g_psi        :      7.70s CPU      7.71s WALL (     235 calls)
     rdiaghg      :   2573.58s CPU   3349.02s WALL (     295 calls)
     regterg:over :    981.87s CPU   1192.53s WALL (     235 calls)
     regterg:upda :    598.52s CPU    679.69s WALL (     235 calls)
     regterg:last :    408.28s CPU    496.63s WALL (      74 calls)
     rdiaghg:chol :     36.18s CPU     89.73s WALL (     295 calls)
     rdiaghg:inve :     40.61s CPU     41.06s WALL (     295 calls)
     rdiaghg:para :    386.24s CPU    504.50s WALL (     590 calls)

     Called by h_psi:
     h_psi:pot    :   6753.34s CPU   9997.97s WALL (     307 calls)
     h_psi:calbec :    935.22s CPU   1288.76s WALL (     307 calls)
     vloc_psi     :   5029.08s CPU   7898.52s WALL (     307 calls)
     add_vuspsi   :    789.04s CPU    810.68s WALL (     307 calls)

     General routines
     calbec       :   1495.97s CPU   2558.21s WALL (     518 calls)
     fft          :     57.82s CPU    127.87s WALL (     666 calls)
     ffts         :     10.32s CPU     21.45s WALL (     142 calls)
     fftw         :   5531.13s CPU   8966.35s WALL (  211066 calls)
     fftc         :  59863.59s CPU 147806.44s WALL ( 9106428 calls)
     fftcw        :    347.61s CPU    971.91s WALL (   21912 calls)
     interpolate  :     11.82s CPU     24.12s WALL (      72 calls)

     Parallel routines
     fft_scatt_xy :   1909.33s CPU   1935.35s WALL ( 9340214 calls)
     fft_scatt_yz :  47218.78s CPU 139051.93s WALL ( 9340214 calls)

     EXX routines
     exx_grid     :      0.00s CPU      0.00s WALL (       1 calls)
     exxinit      :     67.91s CPU    321.87s WALL (       5 calls)
     vexx         :  58993.70s CPU 139893.81s WALL (      10 calls)
     matcalc      :    498.49s CPU   1180.13s WALL (     201 calls)
     aceupdate    :     13.86s CPU     39.29s WALL (      10 calls)
     vexxace      :    831.29s CPU   1049.19s WALL (     173 calls)
     aceinit      :  59161.36s CPU 140671.24s WALL (      10 calls)

     PWSCF        :     22h12m CPU   2d 0h49m WALL


   This run was terminated on:  11:31:48  24Sep2020            

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


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