[Pw_forum] Nickel doped graphene supercell scf calculation with nspin=2 stopped

Rolly Ng rollyng at gmail.com
Sat Jul 16 18:34:21 CEST 2016


Dear QE experts,

I would like to compute the DOS of Nickel doped graphene supercell with 
QE v5.3.0, and our group has already done that with DMol3.

Our previous publication can be found here, Ding, N., Lu, X., Wu, 
C.-M.L., 2012. Comput. Mater. Sci. 51, 141–145.

Now, I like to refine the computation with QE, so at first I used 
"relax" to get the optimized structure of a graphene supercell with of 
72 Carbon atoms and a Nickel atom was added at the center to replace one 
of the carbons.

Then I run scf with nspin=2 and starting magnetization (1) = 0.5 where 
(1) refers to the Nickel atom, the scf converged. However, at the very 
end pw.x stopped with the following error.

      WARNING: integrated charge=   294.76903202, expected= 302.00000000

  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine electrons (1):
      charge is wrong
  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

I googled and found that it may be related to smearing and nbnd, I have 
already set smearing to 0.002 Ry (312K) and I have increased nbnd to 400 
but it is still running.

Can anyone help me to resolve the issue? Please find my input and output 
attached.

Thank you very much,
Rolly

-- 
PhD. Research Fellow,
Dept. of Physics & Materials Science,
City University of Hong Kong
Tel: +852 3442 4000
Fax: +852 3442 0538

-------------- next part --------------
&CONTROL
                 calculation = 'scf' ,
                      outdir = '/home/MS70/rolly/Graphene' ,
                  pseudo_dir = '/home/MS70/SSSP_acc_PBE' ,
                      prefix = 'Ni_G_scf' ,
                   verbosity = 'low' ,
               etot_conv_thr = 1.0D-4 ,
               forc_conv_thr = 1.0D-3 ,
                       nstep = 100 ,
                     tstress = .false. ,
                     tprnfor = .false. ,
		  wf_collect = .true. ,
/

&SYSTEM
  		       ibrav = 14,
  		   celldm(1) = 27.8923575986d0, 
                   celldm(2) = 1.0000000000d0, 
                   celldm(3) = 1.6937669377d0,
                   celldm(4) = 0.0000000000d0, 
                   celldm(5) = 0.0000000000d0, 
                   celldm(6) = -0.5000000000d0,
  			 nat = 72,
  			ntyp = 2,
  		     ecutwfc = 50.0d0,
  		     ecutrho = 400.0d0,
  		   input_dft = 'PBE',
  		 occupations = 'smearing',
  		    smearing = 'gaussian',
  		     degauss = 0.002000d0,
			nbnd = 400,
		       nspin = 2,
   starting_magnetization(1) = 0.5,
/

&ELECTRONS
	    electron_maxstep = 1000 ,
  	     diagonalization = 'david',
  		    conv_thr = 1d-06,
  		 mixing_mode = 'local-TF',
  		 mixing_beta = 0.300d0,
/

ATOMIC_SPECIES
    Ni 58.69340 ni_pbe_v1.4.uspp.F.UPF 
    C 12.010700d0 C_pbe_v1.2.uspp.F.UPF

ATOMIC_POSITIONS {alat}
C       -0.010945180   0.050229790   0.151554625
C        0.072427422   0.098226445   0.152312734
C        0.155749640   0.050191559   0.149710790
C        0.239074134   0.098207969   0.152093060
C        0.322399117   0.050204072   0.148803662
C        0.405728021   0.098245490   0.150267696
C        0.489109972   0.050214009   0.149678417
C        0.572392141   0.098308031   0.150877367
C        0.655768965   0.050272604   0.152949772
C        0.739065966   0.098419103   0.152914949
C        0.822371772   0.050288092   0.153891261
C        0.905760578   0.098313267   0.152954927
C       -0.094332548   0.194542581   0.154252352
C       -0.011160018   0.242411285   0.158367717
C        0.072122531   0.194259180   0.158078540
C        0.155461592   0.241746540   0.164665889
C        0.239080856   0.194161457   0.160560064
C        0.322708745   0.241803801   0.162998549
C        0.405991519   0.194323455   0.155331222
C        0.489259075   0.242462282   0.154912456
C        0.572449045   0.194557830   0.151388259
C        0.655792132   0.242621474   0.151118838
C        0.739061560   0.194558400   0.151759753
C        0.822329132   0.242616337   0.152986644
C       -0.177614750   0.338826608   0.152851361
C       -0.094538241   0.386882652   0.157224376
C       -0.011163465   0.338714853   0.162569892
C        0.071298238   0.386291582   0.172090593
C        0.154798169   0.337807808   0.175772934
C        0.239237957   0.379581408   0.188912827
C        0.323450355   0.337855985   0.174172668
C        0.406867807   0.386320798   0.169453121
C        0.489246195   0.338761934   0.159126860
C        0.572632494   0.386910476   0.154212408
C        0.655738887   0.338829134   0.150925064
C        0.739079857   0.387003192   0.150310922
C       -0.260905548   0.483167713   0.148812601
C       -0.177587282   0.531325547   0.150180091
C       -0.094560295   0.483062894   0.156386318
C       -0.011753115   0.531465888   0.163418151
C        0.071088376   0.482855594   0.174941452
C        0.149520724   0.534968473   0.188053963
Ni       0.239501467   0.483578828   0.251607105
C        0.328838506   0.534911457   0.187255028
C        0.407106071   0.482836315   0.172972656
C        0.489895721   0.531473553   0.161358251
C        0.572687709   0.483088200   0.154005514
C        0.655778451   0.531352668   0.148955793
C       -0.344281324   0.627545266   0.147514557
C       -0.260894514   0.675622693   0.145640904
C       -0.177530574   0.627518077   0.148202489
C       -0.094283917   0.675670802   0.151242682
C       -0.011165766   0.627683504   0.159782101
C        0.071853220   0.676331383   0.163349849
C        0.155386530   0.628904441   0.174592276
C        0.239107689   0.676987633   0.171103576
C        0.322851419   0.628903828   0.174225790
C        0.406351253   0.676346281   0.162958781
C        0.489343356   0.627706638   0.158718327
C        0.572469606   0.675705493   0.150593617
C       -0.427590953   0.771892948   0.148855251
C       -0.344255152   0.820003806   0.146641169
C       -0.260902762   0.771875285   0.145379962
C       -0.177549858   0.819992119   0.146295451
C       -0.094212721   0.771855172   0.148630563
C       -0.010948494   0.820013643   0.150711432
C        0.072371310   0.772246944   0.156458442
C        0.155676880   0.820320796   0.157054983
C        0.239082503   0.772189523   0.161806041
C        0.322485976   0.820332928   0.157497061
C        0.405818928   0.772285248   0.156820608
C        0.489151915   0.820046972   0.151530971

K_POINTS {automatic}
  6 6 1 0 0 0

-------------- next part --------------

     *******************************************************************

       GPU-accelerated Quantum ESPRESSO (svn rev. unknown)
       (parallel: Y )

     *******************************************************************


     Program PWSCF v.5.3.0 (svn rev. 11974) starts on 13Jul2016 at 12:37:11 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors
     R & G space division:  proc/nbgrp/npool/nimage =       4
     Reading input from /home/MS70/rolly/Graphene/Ni_G_scf.in
Warning: card &IONS ignored
Warning: card                 ION_DYNAMICS = 'BFGS' , ignored
Warning: card                      UPSCALE = 100.D0 , ignored
Warning: card                    BFGS_NDIM = 3 , ignored
Warning: card / ignored

     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

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
     Any further DFT definition will be discarded
     Please, verify this is what you really want


     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        5354    2677    697              1075071   380079   50589
     Max        5356    2678    698              1075078   380094   50592
     Sum       21421   10711   2791              4300297  1520343  202363
 
     Generating pointlists ...
     new r_m :   0.0501 (alat units)  1.3972 (a.u.) for type    1
     new r_m :   0.0392 (alat units)  1.0939 (a.u.) for type    2


     bravais-lattice index     =           14
     lattice parameter (alat)  =      27.8924  a.u.
     unit-cell volume          =   31830.2432 (a.u.)^3
     number of atoms/cell      =           72
     number of atomic types    =            2
     number of electrons       =       302.00
     number of Kohn-Sham states=          181
     kinetic-energy cutoff     =      50.0000  Ry
     charge density cutoff     =     400.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.3000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  27.892358  celldm(2)=   1.000000  celldm(3)=   1.693767
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=  -0.500000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (  -0.500000   0.866025   0.000000 )  
               a(3) = (   0.000000   0.000000   1.693767 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.577350  0.000000 )  
               b(2) = (  0.000000  1.154701  0.000000 )  
               b(3) = (  0.000000  0.000000  0.590400 )  


     PseudoPot. # 1 for Ni read from file:
     /home/MS70/SSSP_acc_PBE/ni_pbe_v1.4.uspp.F.UPF
     MD5 check sum: 1ee80287db30b12d2bc1f57a5b5d6409
     Pseudo is Ultrasoft + core correction, Zval = 18.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  865 points,  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 10 coefficients,  rinner =    0.980   0.980   0.980
                                                       0.980   0.980

     PseudoPot. # 2 for C  read from file:
     /home/MS70/SSSP_acc_PBE/C_pbe_v1.2.uspp.F.UPF
     MD5 check sum: d1aef80898a10debaa0f26306b886e00
     Pseudo is Ultrasoft + core correction, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  721 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with  8 coefficients,  rinner =    1.100   1.100   1.100


     atomic species   valence    mass     pseudopotential
        Ni            18.00    58.69340     Ni( 1.00)
        C              4.00    12.01070     C ( 1.00)

     Starting magnetic structure 
     atomic species   magnetization
        Ni           0.500
        C            0.000

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (  -0.0109452   0.0502298   0.1515546  )
         2           C   tau(   2) = (   0.0724274   0.0982264   0.1523127  )
         3           C   tau(   3) = (   0.1557496   0.0501916   0.1497108  )
         4           C   tau(   4) = (   0.2390741   0.0982080   0.1520931  )
         5           C   tau(   5) = (   0.3223991   0.0502041   0.1488037  )
         6           C   tau(   6) = (   0.4057280   0.0982455   0.1502677  )
         7           C   tau(   7) = (   0.4891100   0.0502140   0.1496784  )
         8           C   tau(   8) = (   0.5723921   0.0983080   0.1508774  )
         9           C   tau(   9) = (   0.6557690   0.0502726   0.1529498  )
        10           C   tau(  10) = (   0.7390660   0.0984191   0.1529149  )
        11           C   tau(  11) = (   0.8223718   0.0502881   0.1538913  )
        12           C   tau(  12) = (   0.9057606   0.0983133   0.1529549  )
        13           C   tau(  13) = (  -0.0943325   0.1945426   0.1542524  )
        14           C   tau(  14) = (  -0.0111600   0.2424113   0.1583677  )
        15           C   tau(  15) = (   0.0721225   0.1942592   0.1580785  )
        16           C   tau(  16) = (   0.1554616   0.2417465   0.1646659  )
        17           C   tau(  17) = (   0.2390809   0.1941615   0.1605601  )
        18           C   tau(  18) = (   0.3227087   0.2418038   0.1629985  )
        19           C   tau(  19) = (   0.4059915   0.1943235   0.1553312  )
        20           C   tau(  20) = (   0.4892591   0.2424623   0.1549125  )
        21           C   tau(  21) = (   0.5724490   0.1945578   0.1513883  )
        22           C   tau(  22) = (   0.6557921   0.2426215   0.1511188  )
        23           C   tau(  23) = (   0.7390616   0.1945584   0.1517598  )
        24           C   tau(  24) = (   0.8223291   0.2426163   0.1529866  )
        25           C   tau(  25) = (  -0.1776147   0.3388266   0.1528514  )
        26           C   tau(  26) = (  -0.0945382   0.3868827   0.1572244  )
        27           C   tau(  27) = (  -0.0111635   0.3387149   0.1625699  )
        28           C   tau(  28) = (   0.0712982   0.3862916   0.1720906  )
        29           C   tau(  29) = (   0.1547982   0.3378078   0.1757729  )
        30           C   tau(  30) = (   0.2392380   0.3795814   0.1889128  )
        31           C   tau(  31) = (   0.3234504   0.3378560   0.1741727  )
        32           C   tau(  32) = (   0.4068678   0.3863208   0.1694531  )
        33           C   tau(  33) = (   0.4892462   0.3387619   0.1591269  )
        34           C   tau(  34) = (   0.5726325   0.3869105   0.1542124  )
        35           C   tau(  35) = (   0.6557389   0.3388291   0.1509251  )
        36           C   tau(  36) = (   0.7390799   0.3870032   0.1503109  )
        37           C   tau(  37) = (  -0.2609055   0.4831677   0.1488126  )
        38           C   tau(  38) = (  -0.1775873   0.5313255   0.1501801  )
        39           C   tau(  39) = (  -0.0945603   0.4830629   0.1563863  )
        40           C   tau(  40) = (  -0.0117531   0.5314659   0.1634182  )
        41           C   tau(  41) = (   0.0710884   0.4828556   0.1749415  )
        42           C   tau(  42) = (   0.1495207   0.5349685   0.1880540  )
        43           Ni  tau(  43) = (   0.2395015   0.4835788   0.2516071  )
        44           C   tau(  44) = (   0.3288385   0.5349115   0.1872550  )
        45           C   tau(  45) = (   0.4071061   0.4828363   0.1729727  )
        46           C   tau(  46) = (   0.4898957   0.5314736   0.1613583  )
        47           C   tau(  47) = (   0.5726877   0.4830882   0.1540055  )
        48           C   tau(  48) = (   0.6557785   0.5313527   0.1489558  )
        49           C   tau(  49) = (  -0.3442813   0.6275453   0.1475146  )
        50           C   tau(  50) = (  -0.2608945   0.6756227   0.1456409  )
        51           C   tau(  51) = (  -0.1775306   0.6275181   0.1482025  )
        52           C   tau(  52) = (  -0.0942839   0.6756708   0.1512427  )
        53           C   tau(  53) = (  -0.0111658   0.6276835   0.1597821  )
        54           C   tau(  54) = (   0.0718532   0.6763314   0.1633498  )
        55           C   tau(  55) = (   0.1553865   0.6289044   0.1745923  )
        56           C   tau(  56) = (   0.2391077   0.6769876   0.1711036  )
        57           C   tau(  57) = (   0.3228514   0.6289038   0.1742258  )
        58           C   tau(  58) = (   0.4063513   0.6763463   0.1629588  )
        59           C   tau(  59) = (   0.4893434   0.6277066   0.1587183  )
        60           C   tau(  60) = (   0.5724696   0.6757055   0.1505936  )
        61           C   tau(  61) = (  -0.4275910   0.7718929   0.1488553  )
        62           C   tau(  62) = (  -0.3442552   0.8200038   0.1466412  )
        63           C   tau(  63) = (  -0.2609028   0.7718753   0.1453800  )
        64           C   tau(  64) = (  -0.1775499   0.8199921   0.1462955  )
        65           C   tau(  65) = (  -0.0942127   0.7718552   0.1486306  )
        66           C   tau(  66) = (  -0.0109485   0.8200136   0.1507114  )
        67           C   tau(  67) = (   0.0723713   0.7722469   0.1564584  )
        68           C   tau(  68) = (   0.1556769   0.8203208   0.1570550  )
        69           C   tau(  69) = (   0.2390825   0.7721895   0.1618060  )
        70           C   tau(  70) = (   0.3224860   0.8203329   0.1574971  )
        71           C   tau(  71) = (   0.4058189   0.7722852   0.1568206  )
        72           C   tau(  72) = (   0.4891519   0.8200470   0.1515310  )

     number of k points=    20  gaussian smearing, width (Ry)=  0.0020
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0277778
        k(    2) = (   0.0000000   0.1924501   0.0000000), wk =   0.0555556
        k(    3) = (   0.0000000   0.3849002   0.0000000), wk =   0.0555556
        k(    4) = (   0.0000000  -0.5773503   0.0000000), wk =   0.0277778
        k(    5) = (   0.1666667   0.2886751   0.0000000), wk =   0.0555556
        k(    6) = (   0.1666667   0.4811252   0.0000000), wk =   0.0555556
        k(    7) = (   0.3333333   0.5773503   0.0000000), wk =   0.0555556
        k(    8) = (  -0.1666667   0.0962250   0.0000000), wk =   0.0555556
        k(    9) = (   0.1666667   0.0962250   0.0000000), wk =   0.0555556
        k(   10) = (  -0.3333333   0.1924501   0.0000000), wk =   0.0555556
        k(   11) = (   0.3333333   0.1924501   0.0000000), wk =   0.0555556
        k(   12) = (   0.5000000  -0.2886751   0.0000000), wk =   0.0277778
        k(   13) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.0277778
        k(   14) = (  -0.1666667   0.2886751   0.0000000), wk =   0.0555556
        k(   15) = (   0.3333333  -0.0000000   0.0000000), wk =   0.0555556
        k(   16) = (  -0.1666667   0.4811252   0.0000000), wk =   0.0555556
        k(   17) = (  -0.3333333   0.3849002   0.0000000), wk =   0.0555556
        k(   18) = (   0.5000000   0.0962250   0.0000000), wk =   0.0555556
        k(   19) = (  -0.3333333  -0.3849002   0.0000000), wk =   0.0555556
        k(   20) = (   0.5000000  -0.0962250   0.0000000), wk =   0.0555556

     Dense  grid:  4300297 G-vectors     FFT dimensions: ( 180, 180, 320)

     Smooth grid:  1520343 G-vectors     FFT dimensions: ( 125, 125, 216)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions       131.30 Mb     (   47541,  181)
        NL pseudopotentials           425.10 Mb     (   47541,  586)
        Each V/rho on FFT grid         79.10 Mb     ( 2592000,   2)
        Each G-vector array             8.20 Mb     ( 1075078)
        G-vector shells                 1.08 Mb     (  140911)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       525.20 Mb     (   47541,  724)
        Each subspace H/S matrix        8.00 Mb     (     724,  724)
        Each <psi_i|beta_j> matrix      1.62 Mb     (     586,  181)
        Arrays for rho mixing         316.41 Mb     ( 2592000,    8)

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.000511
     Check: negative starting charge=(component2):   -0.000428

     starting charge  299.99712, renormalised to  302.00000

     negative rho (up, down):  5.144E-04 4.304E-04
     Starting wfc are  297 randomized atomic wfcs

     total cpu time spent up to now is      912.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.5

     negative rho (up, down):  3.335E-02 3.093E-02

     total cpu time spent up to now is     3029.6 secs

     total energy              =   -1162.59676152 Ry
     Harris-Foulkes estimate   =   -1164.28904607 Ry
     estimated scf accuracy    <      38.04435786 Ry

     total magnetization       =     7.74 Bohr mag/cell
     absolute magnetization    =     8.63 Bohr mag/cell

     iteration #  2     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  1.0

     negative rho (up, down):  8.546E-02 1.073E-01

     total cpu time spent up to now is     4465.1 secs

     total energy              =   -1157.45828212 Ry
     Harris-Foulkes estimate   =   -1162.63147410 Ry
     estimated scf accuracy    <      23.78902379 Ry

     total magnetization       =     8.58 Bohr mag/cell
     absolute magnetization    =     9.05 Bohr mag/cell

     iteration #  3     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.88E-03,  avg # of iterations =  3.0

     negative rho (up, down):  6.708E-02 8.445E-02

     total cpu time spent up to now is     5960.4 secs

     total energy              =   -1159.29367300 Ry
     Harris-Foulkes estimate   =   -1159.54991904 Ry
     estimated scf accuracy    <       7.19655875 Ry

     total magnetization       =     7.77 Bohr mag/cell
     absolute magnetization    =     9.30 Bohr mag/cell

     iteration #  4     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.38E-03,  avg # of iterations =  3.4

     negative rho (up, down):  2.950E-02 3.787E-02

     total cpu time spent up to now is     7688.4 secs

     total energy              =   -1159.16988016 Ry
     Harris-Foulkes estimate   =   -1159.47891304 Ry
     estimated scf accuracy    <       4.44460732 Ry

     total magnetization       =     7.52 Bohr mag/cell
     absolute magnetization    =     9.30 Bohr mag/cell

     iteration #  5     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.47E-03,  avg # of iterations =  1.6

     negative rho (up, down):  1.122E-02 1.121E-02

     total cpu time spent up to now is    10040.7 secs

     total energy              =   -1158.79751044 Ry
     Harris-Foulkes estimate   =   -1159.37079449 Ry
     estimated scf accuracy    <       2.63182431 Ry

     total magnetization       =     7.48 Bohr mag/cell
     absolute magnetization    =     9.46 Bohr mag/cell

     iteration #  6     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.71E-04,  avg # of iterations =  7.2

     negative rho (up, down):  1.012E-02 1.011E-02

     total cpu time spent up to now is    12786.7 secs

     total energy              =   -1159.44085700 Ry
     Harris-Foulkes estimate   =   -1159.47056844 Ry
     estimated scf accuracy    <       2.74617124 Ry

     total magnetization       =     8.60 Bohr mag/cell
     absolute magnetization    =    10.01 Bohr mag/cell

     iteration #  7     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  8.71E-04,  avg # of iterations =  1.0

     negative rho (up, down):  1.434E-02 1.434E-02

     total cpu time spent up to now is    15195.6 secs

     total energy              =   -1159.12827725 Ry
     Harris-Foulkes estimate   =   -1159.44779327 Ry
     estimated scf accuracy    <       2.41395671 Ry

     total magnetization       =     9.03 Bohr mag/cell
     absolute magnetization    =    10.29 Bohr mag/cell

     iteration #  8     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.99E-04,  avg # of iterations =  1.9

     negative rho (up, down):  4.437E-02 7.054E-02

     total cpu time spent up to now is    17648.2 secs

     total energy              =   -1158.76371441 Ry
     Harris-Foulkes estimate   =   -1159.25400119 Ry
     estimated scf accuracy    <       1.30379476 Ry

     total magnetization       =     9.76 Bohr mag/cell
     absolute magnetization    =    11.22 Bohr mag/cell

     iteration #  9     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.32E-04,  avg # of iterations =  4.3

     negative rho (up, down):  5.654E-02 8.922E-02

     total cpu time spent up to now is    20268.4 secs

     total energy              =   -1159.08814912 Ry
     Harris-Foulkes estimate   =   -1159.04563558 Ry
     estimated scf accuracy    <       1.08552788 Ry

     total magnetization       =    10.19 Bohr mag/cell
     absolute magnetization    =    11.96 Bohr mag/cell

     iteration # 10     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.59E-04,  avg # of iterations =  1.2

     negative rho (up, down):  1.608E-03 1.619E-02

     total cpu time spent up to now is    22712.6 secs

     total energy              =   -1158.58930088 Ry
     Harris-Foulkes estimate   =   -1158.99971955 Ry
     estimated scf accuracy    <       1.39321132 Ry

     total magnetization       =    10.08 Bohr mag/cell
     absolute magnetization    =    11.89 Bohr mag/cell

     iteration # 11     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.59E-04,  avg # of iterations =  5.1

     negative rho (up, down):  5.351E-04 1.592E-02

     total cpu time spent up to now is    25390.0 secs

     total energy              =   -1159.62397805 Ry
     Harris-Foulkes estimate   =   -1159.61058028 Ry
     estimated scf accuracy    <       0.91585548 Ry

     total magnetization       =     9.24 Bohr mag/cell
     absolute magnetization    =    11.49 Bohr mag/cell

     iteration # 12     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.03E-04,  avg # of iterations =  1.0

     negative rho (up, down):  6.432E-03 4.949E-02

     total cpu time spent up to now is    27813.4 secs

     total energy              =   -1159.66657324 Ry
     Harris-Foulkes estimate   =   -1159.72574529 Ry
     estimated scf accuracy    <       2.07935435 Ry

     total magnetization       =     8.85 Bohr mag/cell
     absolute magnetization    =    11.04 Bohr mag/cell

     iteration # 13     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.03E-04,  avg # of iterations =  1.8

     negative rho (up, down):  1.473E-02 7.995E-02

     total cpu time spent up to now is    30238.5 secs

     total energy              =   -1159.51824904 Ry
     Harris-Foulkes estimate   =   -1159.66220603 Ry
     estimated scf accuracy    <       3.33863368 Ry

     total magnetization       =     8.87 Bohr mag/cell
     absolute magnetization    =    11.19 Bohr mag/cell

     iteration # 14     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.03E-04,  avg # of iterations =  1.5

     negative rho (up, down):  7.262E-02 2.298E-01

     total cpu time spent up to now is    31757.3 secs

     total energy              =   -1159.21926666 Ry
     Harris-Foulkes estimate   =   -1159.28068915 Ry
     estimated scf accuracy    <       0.65664950 Ry

     total magnetization       =     9.93 Bohr mag/cell
     absolute magnetization    =    12.13 Bohr mag/cell

     iteration # 15     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-04,  avg # of iterations =  1.4

     negative rho (up, down):  1.057E-02 1.426E-02

     total cpu time spent up to now is    33174.4 secs

     total energy              =   -1158.91273271 Ry
     Harris-Foulkes estimate   =   -1158.94157965 Ry
     estimated scf accuracy    <       0.76595151 Ry

     total magnetization       =    10.14 Bohr mag/cell
     absolute magnetization    =    12.30 Bohr mag/cell

     iteration # 16     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-04,  avg # of iterations =  3.6

     negative rho (up, down):  1.290E-03 8.888E-03

     total cpu time spent up to now is    34853.2 secs

     total energy              =   -1159.82343913 Ry
     Harris-Foulkes estimate   =   -1160.20945631 Ry
     estimated scf accuracy    <       2.69396890 Ry

     total magnetization       =     8.79 Bohr mag/cell
     absolute magnetization    =    10.71 Bohr mag/cell

     iteration # 17     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.17E-04,  avg # of iterations =  3.1

     negative rho (up, down):  3.166E-03 8.173E-03

     total cpu time spent up to now is    36548.6 secs

     total energy              =   -1160.25746753 Ry
     Harris-Foulkes estimate   =   -1160.35108459 Ry
     estimated scf accuracy    <       0.57288573 Ry

     total magnetization       =     8.89 Bohr mag/cell
     absolute magnetization    =    10.68 Bohr mag/cell

     iteration # 18     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.90E-04,  avg # of iterations =  1.0

     negative rho (up, down):  3.848E-03 6.954E-03

     total cpu time spent up to now is    38509.0 secs

     total energy              =   -1160.48280283 Ry
     Harris-Foulkes estimate   =   -1160.57776433 Ry
     estimated scf accuracy    <       0.38690010 Ry

     total magnetization       =     9.27 Bohr mag/cell
     absolute magnetization    =    10.76 Bohr mag/cell

     iteration # 19     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-04,  avg # of iterations =  2.9

     negative rho (up, down):  1.878E-04 4.593E-03

     total cpu time spent up to now is    39972.4 secs

     total energy              =   -1160.74176507 Ry
     Harris-Foulkes estimate   =   -1160.79886649 Ry
     estimated scf accuracy    <       0.39103014 Ry

     total magnetization       =     9.28 Bohr mag/cell
     absolute magnetization    =    11.00 Bohr mag/cell

     iteration # 20     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.28E-04,  avg # of iterations =  1.6

     negative rho (up, down):  0.000E+00 1.491E-04

     total cpu time spent up to now is    41373.4 secs

     total energy              =   -1160.86256182 Ry
     Harris-Foulkes estimate   =   -1160.89736994 Ry
     estimated scf accuracy    <       0.17046343 Ry

     total magnetization       =     9.57 Bohr mag/cell
     absolute magnetization    =    11.28 Bohr mag/cell

     iteration # 21     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.64E-05,  avg # of iterations =  8.6

     total cpu time spent up to now is    43076.9 secs

     total energy              =   -1161.22524617 Ry
     Harris-Foulkes estimate   =   -1161.24113040 Ry
     estimated scf accuracy    <       0.16377628 Ry

     total magnetization       =     9.28 Bohr mag/cell
     absolute magnetization    =    10.83 Bohr mag/cell

     iteration # 22     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.42E-05,  avg # of iterations =  1.3

     total cpu time spent up to now is    44464.0 secs

     total energy              =   -1161.24528670 Ry
     Harris-Foulkes estimate   =   -1161.26550494 Ry
     estimated scf accuracy    <       0.04104666 Ry

     total magnetization       =     9.27 Bohr mag/cell
     absolute magnetization    =    10.73 Bohr mag/cell

     iteration # 23     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.36E-05,  avg # of iterations =  8.6

     total cpu time spent up to now is    46327.2 secs

     total energy              =   -1161.34582207 Ry
     Harris-Foulkes estimate   =   -1161.34832166 Ry
     estimated scf accuracy    <       0.03895823 Ry

     total magnetization       =     9.49 Bohr mag/cell
     absolute magnetization    =    10.76 Bohr mag/cell

     iteration # 24     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.29E-05,  avg # of iterations =  1.4

     total cpu time spent up to now is    47719.8 secs

     total energy              =   -1161.33893563 Ry
     Harris-Foulkes estimate   =   -1161.34361881 Ry
     estimated scf accuracy    <       0.01113818 Ry

     total magnetization       =     9.29 Bohr mag/cell
     absolute magnetization    =    10.67 Bohr mag/cell

     iteration # 25     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  5.2

     total cpu time spent up to now is    49405.3 secs

     total energy              =   -1161.46347582 Ry
     Harris-Foulkes estimate   =   -1161.46361152 Ry
     estimated scf accuracy    <       0.01860646 Ry

     total magnetization       =     9.43 Bohr mag/cell
     absolute magnetization    =    10.91 Bohr mag/cell

     iteration # 26     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  3.69E-06,  avg # of iterations =  1.2

     total cpu time spent up to now is    50790.1 secs

     total energy              =   -1161.45354655 Ry
     Harris-Foulkes estimate   =   -1161.45402227 Ry
     estimated scf accuracy    <       0.00638545 Ry

     total magnetization       =     9.48 Bohr mag/cell
     absolute magnetization    =    10.94 Bohr mag/cell

     iteration # 27     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.11E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is    52170.6 secs

     total energy              =   -1161.46186774 Ry
     Harris-Foulkes estimate   =   -1161.46260323 Ry
     estimated scf accuracy    <       0.00230706 Ry

     total magnetization       =     9.33 Bohr mag/cell
     absolute magnetization    =    10.90 Bohr mag/cell

     iteration # 28     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.64E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    53550.1 secs

     total energy              =   -1161.47158905 Ry
     Harris-Foulkes estimate   =   -1161.47265173 Ry
     estimated scf accuracy    <       0.00145348 Ry

     total magnetization       =     9.33 Bohr mag/cell
     absolute magnetization    =    10.92 Bohr mag/cell

     iteration # 29     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.81E-07,  avg # of iterations =  1.7

     total cpu time spent up to now is    54950.9 secs

     total energy              =   -1161.47600390 Ry
     Harris-Foulkes estimate   =   -1161.47651975 Ry
     estimated scf accuracy    <       0.00268796 Ry

     total magnetization       =     9.44 Bohr mag/cell
     absolute magnetization    =    11.00 Bohr mag/cell

     iteration # 30     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.81E-07,  avg # of iterations =  1.7

     total cpu time spent up to now is    56355.2 secs

     total energy              =   -1161.47107544 Ry
     Harris-Foulkes estimate   =   -1161.47071501 Ry
     estimated scf accuracy    <       0.00137367 Ry

     total magnetization       =     9.32 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 31     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.55E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is    57735.6 secs

     total energy              =   -1161.45348612 Ry
     Harris-Foulkes estimate   =   -1161.45365795 Ry
     estimated scf accuracy    <       0.00086733 Ry

     total magnetization       =     9.42 Bohr mag/cell
     absolute magnetization    =    11.04 Bohr mag/cell

     iteration # 32     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.87E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    59146.9 secs

     total energy              =   -1161.44733304 Ry
     Harris-Foulkes estimate   =   -1161.44776516 Ry
     estimated scf accuracy    <       0.00193400 Ry

     total magnetization       =     9.32 Bohr mag/cell
     absolute magnetization    =    11.00 Bohr mag/cell

     iteration # 33     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.87E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    60561.0 secs

     total energy              =   -1161.45439939 Ry
     Harris-Foulkes estimate   =   -1161.45481689 Ry
     estimated scf accuracy    <       0.00073060 Ry

     total magnetization       =     9.33 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 34     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.42E-07,  avg # of iterations =  1.1

     total cpu time spent up to now is    61943.1 secs

     total energy              =   -1161.46001385 Ry
     Harris-Foulkes estimate   =   -1161.46013050 Ry
     estimated scf accuracy    <       0.00020524 Ry

     total magnetization       =     9.39 Bohr mag/cell
     absolute magnetization    =    11.01 Bohr mag/cell

     iteration # 35     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    63389.7 secs

     total energy              =   -1161.46382541 Ry
     Harris-Foulkes estimate   =   -1161.46384802 Ry
     estimated scf accuracy    <       0.00034476 Ry

     total magnetization       =     9.40 Bohr mag/cell
     absolute magnetization    =    11.00 Bohr mag/cell

     iteration # 36     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  6.80E-08,  avg # of iterations =  1.2

     total cpu time spent up to now is    64777.6 secs

     total energy              =   -1161.46526260 Ry
     Harris-Foulkes estimate   =   -1161.46534670 Ry
     estimated scf accuracy    <       0.00004983 Ry

     total magnetization       =     9.36 Bohr mag/cell
     absolute magnetization    =    10.98 Bohr mag/cell

     iteration # 37     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.65E-08,  avg # of iterations =  1.5

     total cpu time spent up to now is    66173.0 secs

     total energy              =   -1161.46877565 Ry
     Harris-Foulkes estimate   =   -1161.46869627 Ry
     estimated scf accuracy    <       0.00002173 Ry

     total magnetization       =     9.38 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 38     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  7.19E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    67590.1 secs

     total energy              =   -1161.46924663 Ry
     Harris-Foulkes estimate   =   -1161.46910745 Ry
     estimated scf accuracy    <       0.00001310 Ry

     total magnetization       =     9.37 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 39     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.34E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    68999.2 secs

     total energy              =   -1161.46685243 Ry
     Harris-Foulkes estimate   =   -1161.46687149 Ry
     estimated scf accuracy    <       0.00000706 Ry

     total magnetization       =     9.37 Bohr mag/cell
     absolute magnetization    =    10.98 Bohr mag/cell

     iteration # 40     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  2.34E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    70411.1 secs

     total energy              =   -1161.46719554 Ry
     Harris-Foulkes estimate   =   -1161.46717065 Ry
     estimated scf accuracy    <       0.00000441 Ry

     total magnetization       =     9.37 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 41     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  1.46E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is    71789.5 secs

     total energy              =   -1161.46681693 Ry
     Harris-Foulkes estimate   =   -1161.46677897 Ry
     estimated scf accuracy    <       0.00000169 Ry

     total magnetization       =     9.37 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 42     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  5.58E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is    73225.2 secs

     total energy              =   -1161.46683470 Ry
     Harris-Foulkes estimate   =   -1161.46682696 Ry
     estimated scf accuracy    <       0.00000140 Ry

     total magnetization       =     9.37 Bohr mag/cell
     absolute magnetization    =    10.99 Bohr mag/cell

     iteration # 43     ecut=    50.00 Ry     beta=0.30
     Davidson diagonalization with overlap
     ethr =  4.62E-10,  avg # of iterations =  1.0

     negative rho (up, down):  6.023E-03 1.809E-03
 
     Magnetic moment per site:
     atom:    1    charge:    1.6030    magn:    0.1005    constr:    0.0000
     atom:    2    charge:    1.6034    magn:    0.1111    constr:    0.0000
     atom:    3    charge:    1.6025    magn:    0.1008    constr:    0.0000
     atom:    4    charge:    1.6024    magn:    0.1112    constr:    0.0000
     atom:    5    charge:    1.6029    magn:    0.1008    constr:    0.0000
     atom:    6    charge:    1.6031    magn:    0.1111    constr:    0.0000
     atom:    7    charge:    1.6027    magn:    0.1005    constr:    0.0000
     atom:    8    charge:    1.6029    magn:    0.1095    constr:    0.0000
     atom:    9    charge:    1.6040    magn:    0.0997    constr:    0.0000
     atom:   10    charge:    1.6044    magn:    0.1195    constr:    0.0000
     atom:   11    charge:    1.6042    magn:    0.0998    constr:    0.0000
     atom:   12    charge:    1.6034    magn:    0.1095    constr:    0.0000
     atom:   13    charge:    1.6040    magn:    0.0998    constr:    0.0000
     atom:   14    charge:    1.6041    magn:    0.1163    constr:    0.0000
     atom:   15    charge:    1.6042    magn:    0.1007    constr:    0.0000
     atom:   16    charge:    1.6010    magn:    0.1143    constr:    0.0000
     atom:   17    charge:    1.6013    magn:    0.0997    constr:    0.0000
     atom:   18    charge:    1.6007    magn:    0.1144    constr:    0.0000
     atom:   19    charge:    1.6035    magn:    0.1008    constr:    0.0000
     atom:   20    charge:    1.6040    magn:    0.1163    constr:    0.0000
     atom:   21    charge:    1.6034    magn:    0.0998    constr:    0.0000
     atom:   22    charge:    1.6042    magn:    0.1194    constr:    0.0000
     atom:   23    charge:    1.6040    magn:    0.0987    constr:    0.0000
     atom:   24    charge:    1.6045    magn:    0.1195    constr:    0.0000
     atom:   25    charge:    1.6038    magn:    0.0997    constr:    0.0000
     atom:   26    charge:    1.6034    magn:    0.1164    constr:    0.0000
     atom:   27    charge:    1.6032    magn:    0.0971    constr:    0.0000
     atom:   28    charge:    1.6035    magn:    0.1396    constr:    0.0000
     atom:   29    charge:    1.6015    magn:    0.0982    constr:    0.0000
     atom:   30    charge:    1.5811    magn:    0.2118    constr:    0.0000
     atom:   31    charge:    1.6012    magn:    0.0985    constr:    0.0000
     atom:   32    charge:    1.6044    magn:    0.1394    constr:    0.0000
     atom:   33    charge:    1.6037    magn:    0.0972    constr:    0.0000
     atom:   34    charge:    1.6039    magn:    0.1164    constr:    0.0000
     atom:   35    charge:    1.6034    magn:    0.0997    constr:    0.0000
     atom:   36    charge:    1.6026    magn:    0.1095    constr:    0.0000
     atom:   37    charge:    1.6030    magn:    0.1005    constr:    0.0000
     atom:   38    charge:    1.6027    magn:    0.1111    constr:    0.0000
     atom:   39    charge:    1.6032    magn:    0.1008    constr:    0.0000
     atom:   40    charge:    1.5996    magn:    0.1149    constr:    0.0000
     atom:   41    charge:    1.6011    magn:    0.0982    constr:    0.0000
     atom:   42    charge:    1.5830    magn:    0.2186    constr:    0.0000
     atom:   43    charge:   14.8338    magn:    1.3222    constr:    0.0000
     atom:   44    charge:    1.5821    magn:    0.2126    constr:    0.0000
     atom:   45    charge:    1.6006    magn:    0.0983    constr:    0.0000
     atom:   46    charge:    1.5990    magn:    0.1145    constr:    0.0000
     atom:   47    charge:    1.6039    magn:    0.1008    constr:    0.0000
     atom:   48    charge:    1.6030    magn:    0.1111    constr:    0.0000
     atom:   49    charge:    1.6027    magn:    0.1007    constr:    0.0000
     atom:   50    charge:    1.6017    magn:    0.1090    constr:    0.0000
     atom:   51    charge:    1.6028    magn:    0.1007    constr:    0.0000
     atom:   52    charge:    1.6019    magn:    0.1113    constr:    0.0000
     atom:   53    charge:    1.6007    magn:    0.0994    constr:    0.0000
     atom:   54    charge:    1.5995    magn:    0.1149    constr:    0.0000
     atom:   55    charge:    1.6010    magn:    0.0982    constr:    0.0000
     atom:   56    charge:    1.6034    magn:    0.1398    constr:    0.0000
     atom:   57    charge:    1.6009    magn:    0.0980    constr:    0.0000
     atom:   58    charge:    1.5997    magn:    0.1144    constr:    0.0000
     atom:   59    charge:    1.6015    magn:    0.0995    constr:    0.0000
     atom:   60    charge:    1.6021    magn:    0.1113    constr:    0.0000
     atom:   61    charge:    1.6029    magn:    0.1008    constr:    0.0000
     atom:   62    charge:    1.6020    magn:    0.1090    constr:    0.0000
     atom:   63    charge:    1.6019    magn:    0.1009    constr:    0.0000
     atom:   64    charge:    1.6018    magn:    0.1090    constr:    0.0000
     atom:   65    charge:    1.6029    magn:    0.1007    constr:    0.0000
     atom:   66    charge:    1.6030    magn:    0.1111    constr:    0.0000
     atom:   67    charge:    1.6031    magn:    0.1008    constr:    0.0000
     atom:   68    charge:    1.6033    magn:    0.1164    constr:    0.0000
     atom:   69    charge:    1.6030    magn:    0.0971    constr:    0.0000
     atom:   70    charge:    1.6036    magn:    0.1164    constr:    0.0000
     atom:   71    charge:    1.6033    magn:    0.1008    constr:    0.0000
     atom:   72    charge:    1.6032    magn:    0.1111    constr:    0.0000

     total cpu time spent up to now is    74599.6 secs

     End of self-consistent calculation

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


          k = 0.0000 0.0000 0.0000 (190043 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6892 -33.0969 -33.0943 -33.0784
   -33.0766 -33.0675 -32.8022 -31.8275 -31.8264 -31.8163 -31.7831 -31.7824
   -31.5599 -31.2001 -31.1982 -31.1959 -31.1420 -31.1415 -30.6511 -29.4164
   -29.4157 -29.4039 -29.3692 -29.3675 -29.3667 -29.3542 -29.3510 -29.3500
   -29.2306 -29.2292 -28.7812 -28.5592 -28.5561 -28.0392 -27.4636 -27.4629
   -27.3347 -26.9440 -26.8871 -26.8866 -26.4651 -25.8093 -25.8070 -25.7770
   -25.7724 -25.7585 -25.7563 -25.7420 -25.7375 -25.7364 -25.5024 -25.5008
   -24.8161 -24.8154 -24.5462 -24.0600 -24.0563 -24.0392 -23.8521 -23.8516
   -23.1569 -22.5982 -22.4962 -22.4925 -22.4871 -22.4852 -22.4720 -22.4628
   -22.4596 -22.4539 -22.3752 -22.3637 -22.3616 -22.2454 -22.2449 -22.1746
   -21.9055 -21.9022 -21.3984 -21.0100 -21.0060 -20.9929 -20.9919 -20.9192
   -20.9165 -20.8903 -20.7068 -20.6980 -20.6972 -20.6492 -20.6464 -20.6161
   -20.6137 -20.6081 -20.3680 -20.3639 -20.3609 -20.3429 -20.2493 -20.2167
   -20.2160 -20.0710 -20.0667 -19.8014 -19.7685 -19.7669 -19.3961 -19.3181
   -19.3138 -19.1717 -19.1695 -19.1611 -18.9713 -18.9686 -18.8586 -18.8308
   -18.8293 -18.7516 -18.6547 -18.6462 -18.6447 -18.6369 -18.4632 -18.4523
   -18.4509 -18.3430 -18.3419 -17.7175 -17.7136 -17.6677 -16.5686 -16.5670
   -16.5539 -16.5487 -16.5478 -16.5349 -16.5257 -16.5238 -16.5224 -16.5106
   -16.5078 -16.3229 -16.2655 -16.2634 -15.0958 -14.1892 -14.1867 -13.9376
   -13.9156 -13.9149 -13.4885 -12.1575 -12.1561 -12.0185 -11.5057 -11.4866
   -11.4858 -11.4607 -11.4580 -11.4271 -11.4267 -11.4249 -11.4114 -11.4018
   -11.3996 -10.5167  -9.1977  -9.1340  -9.1320  -9.0852  -9.0822  -9.0645
    -8.1313  -7.8321  -7.8219  -7.7676  -7.3255

          k = 0.0000 0.1925 0.0000 (190131 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6722 -33.2558 -33.1759 -33.1088
   -32.9615 -32.8887 -32.7264 -32.1132 -32.0252 -31.7788 -31.7288 -31.5466
   -31.4849 -31.4177 -31.3604 -31.1654 -30.9463 -30.8435 -30.5284 -29.8497
   -29.7958 -29.7401 -29.6124 -29.4132 -29.3467 -29.2173 -29.1525 -28.9599
   -28.9220 -28.8788 -28.7939 -28.6857 -28.6157 -28.0215 -27.3800 -27.3729
   -27.2709 -27.1884 -26.9600 -26.6333 -26.4420 -26.3524 -26.2428 -26.1181
   -26.0277 -25.8996 -25.6524 -25.4798 -25.4315 -25.2932 -25.2027 -25.1347
   -24.8400 -24.7212 -24.6152 -24.4591 -24.2887 -23.9100 -23.6039 -23.4499
   -23.0250 -23.0086 -22.9597 -22.8663 -22.8359 -22.7165 -22.5742 -22.5433
   -22.4400 -22.3599 -22.3300 -22.2029 -22.0371 -22.0182 -21.9221 -21.8859
   -21.8302 -21.6984 -21.3818 -21.2667 -21.2557 -20.9674 -20.9609 -20.9022
   -20.8924 -20.8479 -20.8027 -20.7787 -20.7461 -20.7037 -20.5484 -20.5109
   -20.5016 -20.4651 -20.4587 -20.3931 -20.3763 -20.3590 -20.2643 -20.2424
   -20.2158 -20.1816 -20.0464 -19.8747 -19.7012 -19.5696 -19.5051 -19.4423
   -19.2724 -19.2363 -19.1380 -19.1365 -18.9768 -18.9435 -18.9266 -18.8696
   -18.8191 -18.7442 -18.7292 -18.6637 -18.6536 -18.5843 -18.5480 -18.4258
   -18.3169 -18.1689 -18.0362 -17.7820 -17.7481 -17.6304 -16.9994 -16.9514
   -16.9177 -16.8096 -16.5800 -16.5389 -16.4800 -16.4194 -16.3435 -16.2780
   -16.2150 -16.1410 -16.1189 -16.1123 -15.1112 -14.4207 -14.2375 -14.1139
   -14.0461 -13.5122 -13.2829 -12.1303 -12.0908 -11.9801 -11.9603 -11.8855
   -11.8448 -11.7372 -11.6048 -11.4400 -11.3132 -11.1986 -11.0514 -10.9406
   -10.8669 -10.4432  -9.7857  -9.4797  -9.4373  -8.8408  -8.7587  -8.5166
    -8.3842  -8.3691  -7.9366  -7.8401  -7.4017

          k = 0.0000 0.3849 0.0000 (190038 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6221 -33.4053 -33.2293 -33.1414
   -32.8017 -32.7168 -32.5380 -32.3768 -32.2446 -31.9133 -31.7267 -31.6582
   -31.5180 -31.3876 -31.1191 -30.9686 -30.6933 -30.5729 -30.2988 -30.2491
   -30.1788 -30.0846 -29.8600 -29.4565 -29.4137 -29.2218 -29.0879 -28.9866
   -28.7648 -28.6533 -28.5370 -28.4646 -28.4142 -27.9596 -27.6872 -27.4590
   -27.1505 -27.0438 -26.8830 -26.7537 -26.5894 -26.5165 -26.4423 -26.3931
   -26.2210 -26.0584 -25.6873 -25.3137 -25.2328 -25.1583 -24.9993 -24.8438
   -24.6478 -24.5468 -24.5126 -24.3988 -24.3712 -23.7621 -23.5259 -23.4805
   -23.3192 -23.2864 -23.2559 -23.1413 -23.0976 -22.8145 -22.6480 -22.6315
   -22.5065 -22.4670 -22.1759 -22.0767 -21.8124 -21.7289 -21.6387 -21.5722
   -21.5552 -21.4641 -21.4437 -21.3118 -21.2772 -21.1831 -21.0979 -21.0580
   -21.0154 -20.8460 -20.8171 -20.8017 -20.7569 -20.7552 -20.7041 -20.6606
   -20.6154 -20.5525 -20.4476 -20.3427 -20.3234 -20.3071 -20.2539 -20.0846
   -20.0195 -20.0163 -19.8628 -19.8446 -19.8114 -19.6810 -19.6008 -19.4692
   -19.3481 -19.3117 -19.2011 -19.1930 -19.1524 -19.0117 -18.9429 -18.9244
   -18.8435 -18.7579 -18.7382 -18.5495 -18.5469 -18.3928 -18.3463 -18.2414
   -18.1329 -17.9323 -17.9091 -17.8317 -17.7443 -17.5008 -17.4606 -17.3502
   -17.2767 -17.0283 -16.6477 -16.6057 -16.5186 -16.4214 -16.3705 -16.3118
   -16.0315 -15.8206 -15.7468 -15.7103 -15.1826 -14.8470 -14.3913 -14.1265
   -14.1235 -13.0893 -12.9445 -12.3284 -12.2675 -12.2511 -12.1530 -12.0456
   -11.9170 -11.7675 -11.6890 -11.4579 -11.2284 -11.0349 -10.6531 -10.5724
   -10.4113 -10.2535 -10.1190  -9.8631  -9.7302  -9.0417  -8.9904  -8.5627
    -8.4445  -8.0661  -7.9671  -7.7205  -7.2658

          k = 0.0000-0.5774 0.0000 (190074 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5626 -33.4984 -33.2471 -33.1542
   -32.6145 -32.5994 -32.5988 -32.4475 -32.2773 -32.1476 -31.6490 -31.6464
   -31.6298 -31.4139 -30.7402 -30.7111 -30.6688 -30.5878 -30.4334 -30.3860
   -30.3712 -30.1004 -29.7744 -29.7047 -29.4716 -29.3157 -28.9767 -28.9554
   -28.8792 -28.6518 -28.1616 -28.1337 -28.1272 -28.0976 -28.0346 -27.5508
   -27.1625 -27.0046 -26.9066 -26.8252 -26.7832 -26.6056 -26.2964 -26.2785
   -26.1660 -26.1299 -25.9666 -25.5009 -25.0314 -24.9899 -24.9347 -24.9267
   -24.7706 -24.3476 -24.0555 -24.0101 -24.0037 -23.9560 -23.8967 -23.8537
   -23.6858 -23.3824 -23.3440 -23.1288 -22.9656 -22.8611 -22.8472 -22.6797
   -22.5162 -22.1950 -21.9847 -21.9608 -21.9180 -21.7702 -21.7515 -21.4728
   -21.3699 -21.3492 -21.2994 -21.2697 -21.2112 -21.1627 -21.0966 -21.0787
   -21.0360 -21.0192 -20.9832 -20.8797 -20.8100 -20.8078 -20.7968 -20.7511
   -20.6758 -20.5115 -20.4516 -20.3905 -20.3656 -20.1018 -20.0921 -20.0727
   -20.0677 -19.8715 -19.8461 -19.7358 -19.7327 -19.6329 -19.6011 -19.5442
   -19.5216 -19.5145 -19.3701 -19.2089 -19.1321 -19.0207 -18.9465 -18.9458
   -18.8522 -18.7997 -18.6732 -18.5225 -18.4255 -18.3341 -18.1496 -18.0509
   -17.9240 -17.9035 -17.8967 -17.8895 -17.7545 -17.6277 -17.6218 -17.5883
   -17.2796 -17.0814 -16.8726 -16.6147 -16.5234 -16.3719 -16.3679 -16.3568
   -15.9576 -15.6996 -15.5208 -15.2988 -15.2852 -15.2778 -14.4658 -14.1393
   -14.1280 -12.6904 -12.6603 -12.6550 -12.5228 -12.4540 -12.2750 -11.9411
   -11.9059 -11.9021 -11.6090 -11.1985 -11.1917 -11.1037 -10.8312 -10.2839
   -10.2656 -10.2283 -10.0332  -9.6317  -9.6267  -9.6180  -9.5107  -8.4425
    -8.2068  -8.1417  -8.1271  -7.2819  -7.2100

          k = 0.1667 0.2887 0.0000 (190025 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6385 -33.3446 -33.2883 -33.0317
   -32.9479 -32.7022 -32.6111 -32.3392 -32.0673 -31.9784 -31.7620 -31.6433
   -31.4381 -31.3406 -31.1418 -31.1092 -30.8930 -30.5192 -30.3482 -30.2012
   -30.1196 -29.8942 -29.7694 -29.5820 -29.4438 -29.0675 -29.0224 -28.9781
   -28.8375 -28.7548 -28.6415 -28.5060 -28.4732 -27.9729 -27.6112 -27.4160
   -27.2464 -26.9670 -26.8307 -26.7028 -26.6641 -26.5775 -26.4682 -26.3203
   -26.0922 -25.8525 -25.7410 -25.5199 -25.3035 -25.0606 -24.8864 -24.8498
   -24.8187 -24.7587 -24.5385 -24.4746 -24.1690 -23.9101 -23.5532 -23.4022
   -23.3392 -23.1322 -23.0662 -23.0385 -22.9880 -22.8980 -22.7955 -22.7267
   -22.5246 -22.2330 -22.1142 -22.0844 -21.9054 -21.8369 -21.7899 -21.6945
   -21.6087 -21.5107 -21.3702 -21.3176 -21.1959 -21.1244 -21.0769 -20.9807
   -20.9550 -20.9436 -20.9160 -20.8507 -20.7830 -20.6362 -20.6211 -20.5786
   -20.5716 -20.5347 -20.4907 -20.3952 -20.3045 -20.2710 -20.1867 -20.1406
   -20.0734 -20.0102 -19.9942 -19.9304 -19.8280 -19.5861 -19.5218 -19.4639
   -19.4105 -19.2673 -19.1905 -19.1150 -19.1039 -19.0197 -18.9694 -18.8995
   -18.8781 -18.7648 -18.6414 -18.6129 -18.4844 -18.4463 -18.3989 -18.3588
   -18.2680 -18.0105 -17.8659 -17.8120 -17.7366 -17.5773 -17.3767 -17.2543
   -17.0395 -16.9392 -16.8397 -16.6791 -16.4867 -16.3815 -16.1906 -16.1531
   -16.1182 -16.1102 -15.8649 -15.7391 -15.1563 -14.7290 -14.3459 -14.1259
   -14.1112 -13.2244 -13.0194 -12.2735 -12.2605 -12.1427 -12.0543 -11.9468
   -11.8726 -11.8209 -11.7533 -11.5133 -11.2317 -11.0586 -10.7441 -10.6345
   -10.4094 -10.3169 -10.1884  -9.9604  -9.1968  -9.1348  -8.9781  -8.5521
    -8.4785  -8.1533  -8.0375  -7.4740  -7.3173

          k = 0.1667 0.4811 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5748 -33.4585 -33.3376 -33.0282
   -32.8144 -32.6061 -32.4937 -32.3868 -32.2471 -32.0721 -31.9510 -31.7617
   -31.3370 -31.2048 -31.0075 -30.8293 -30.6736 -30.5987 -30.4690 -30.2837
   -30.1660 -29.9940 -29.9106 -29.7370 -29.4842 -29.3729 -29.1202 -28.9286
   -28.6234 -28.5338 -28.4415 -28.2824 -28.0985 -28.0549 -27.8153 -27.5336
   -27.2306 -27.1211 -26.9970 -26.7892 -26.6594 -26.5782 -26.4270 -26.2715
   -26.1658 -25.8946 -25.7417 -25.6064 -25.4502 -25.3381 -24.8344 -24.5791
   -24.4373 -24.3195 -24.2309 -24.2051 -24.0798 -23.8726 -23.7618 -23.6637
   -23.6110 -23.5796 -23.4270 -23.3014 -23.1498 -22.8736 -22.6672 -22.4640
   -22.3615 -22.2355 -22.1721 -22.0269 -21.8457 -21.7123 -21.6080 -21.5462
   -21.4317 -21.3659 -21.3419 -21.2719 -21.2365 -21.2082 -21.1238 -21.1038
   -21.0611 -20.9931 -20.9396 -20.8916 -20.8561 -20.8110 -20.7725 -20.7093
   -20.6250 -20.5831 -20.4363 -20.3563 -20.2339 -20.1450 -20.0961 -20.0087
   -19.9781 -19.9358 -19.8643 -19.7863 -19.7563 -19.6967 -19.5977 -19.5735
   -19.4933 -19.4268 -19.3795 -19.3007 -19.2188 -19.0640 -18.9383 -18.8928
   -18.8479 -18.6494 -18.5814 -18.5200 -18.3915 -18.2955 -18.2250 -18.1661
   -18.0618 -17.9830 -17.9175 -17.8749 -17.7858 -17.6407 -17.4756 -17.3691
   -17.2114 -17.1155 -16.9504 -16.7775 -16.6609 -16.4339 -16.1504 -16.1281
   -15.9751 -15.7887 -15.6090 -15.4331 -15.3006 -15.0823 -14.4531 -14.1371
   -14.1300 -12.9102 -12.6691 -12.5770 -12.4936 -12.2724 -12.1958 -12.1530
   -11.9408 -11.7030 -11.5983 -11.4422 -11.2076 -10.8693 -10.7704 -10.6060
   -10.4044 -10.1029  -9.9324  -9.7481  -9.5680  -9.4910  -9.1293  -8.9097
    -8.6588  -7.9021  -7.5588  -7.3970  -7.2049

          k = 0.3333 0.5774 0.0000 (189912 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5151 -33.4992 -33.4056 -32.8739
   -32.8706 -32.7402 -32.2448 -32.2389 -32.2273 -32.2182 -32.2149 -31.8739
   -30.9925 -30.9795 -30.9709 -30.9610 -30.9304 -30.7012 -30.3588 -30.3273
   -30.1612 -29.7802 -29.7786 -29.7739 -29.7046 -29.6810 -29.2382 -28.5884
   -28.5576 -28.4899 -28.3871 -28.3591 -28.1397 -27.8272 -27.8061 -27.5951
   -27.3193 -27.2656 -27.1189 -26.8418 -26.8019 -26.5376 -26.0641 -26.0582
   -26.0455 -25.9003 -25.8849 -25.8124 -25.6530 -25.5354 -24.8166 -24.1098
   -24.0948 -24.0914 -24.0401 -24.0359 -24.0022 -23.9492 -23.9348 -23.9279
   -23.8740 -23.6877 -23.6835 -23.4792 -23.4180 -22.7247 -22.5721 -22.4381
   -22.3870 -21.9969 -21.9393 -21.8817 -21.8444 -21.8148 -21.8055 -21.6575
   -21.6035 -21.2700 -21.1923 -21.1884 -21.1588 -21.1521 -21.1112 -21.1045
   -21.0795 -21.0418 -21.0249 -20.9811 -20.9745 -20.9600 -20.8145 -20.7374
   -20.5175 -20.4324 -20.4206 -20.3852 -20.3533 -20.1800 -19.9417 -19.9289
   -19.8941 -19.7924 -19.7774 -19.7526 -19.7375 -19.6751 -19.6606 -19.6240
   -19.6207 -19.6161 -19.4611 -19.3712 -19.2956 -19.1081 -18.9485 -18.9170
   -18.7374 -18.5773 -18.5501 -18.2549 -18.2104 -18.2076 -18.1910 -18.1836
   -18.1589 -18.0788 -18.0697 -18.0343 -17.8113 -17.5321 -17.4948 -17.3266
   -17.0330 -17.0185 -17.0140 -16.9954 -16.9860 -16.4605 -16.0145 -16.0021
   -15.8558 -15.7096 -15.6785 -15.4357 -15.2553 -15.2233 -14.4736 -14.1419
   -14.1322 -12.7696 -12.7436 -12.6782 -12.2732 -12.2630 -12.2199 -12.2023
   -12.2009 -11.8266 -11.1961 -11.1879 -11.1572 -11.1214 -11.1205 -10.6911
   -10.1139 -10.0996  -9.9509  -9.3641  -9.3557  -9.3416  -9.2881  -9.2866
    -9.2496  -7.6561  -7.1563  -7.1529  -7.0816

          k =-0.1667 0.0962 0.0000 (190131 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6721 -33.2569 -33.1765 -33.1060
   -32.9618 -32.8898 -32.7261 -32.1140 -32.0259 -31.7778 -31.7272 -31.5474
   -31.4860 -31.4174 -31.3599 -31.1648 -30.9459 -30.8444 -30.5287 -29.8520
   -29.7977 -29.7401 -29.6119 -29.4101 -29.3440 -29.2152 -29.1509 -28.9606
   -28.9238 -28.8820 -28.7972 -28.6844 -28.6134 -28.0212 -27.3804 -27.3729
   -27.2718 -27.1887 -26.9608 -26.6327 -26.4413 -26.3541 -26.2435 -26.1187
   -26.0265 -25.8966 -25.6496 -25.4773 -25.4306 -25.2955 -25.2041 -25.1374
   -24.8414 -24.7218 -24.6168 -24.4579 -24.2870 -23.9087 -23.6026 -23.4510
   -23.0267 -23.0122 -22.9628 -22.8667 -22.8369 -22.7174 -22.5705 -22.5375
   -22.4393 -22.3573 -22.3260 -22.2022 -22.0393 -22.0206 -21.9265 -21.8877
   -21.8280 -21.6972 -21.3824 -21.2661 -21.2545 -20.9698 -20.9635 -20.8979
   -20.8940 -20.8478 -20.8020 -20.7769 -20.7464 -20.7045 -20.5473 -20.5120
   -20.5002 -20.4657 -20.4614 -20.3925 -20.3778 -20.3610 -20.2649 -20.2443
   -20.2149 -20.1795 -20.0429 -19.8750 -19.6992 -19.5683 -19.5083 -19.4419
   -19.2729 -19.2355 -19.1391 -19.1348 -18.9750 -18.9426 -18.9290 -18.8732
   -18.8180 -18.7432 -18.7290 -18.6643 -18.6549 -18.5837 -18.5479 -18.4251
   -18.3161 -18.1681 -18.0379 -17.7846 -17.7447 -17.6310 -17.0010 -16.9524
   -16.9171 -16.8092 -16.5788 -16.5373 -16.4784 -16.4195 -16.3447 -16.2763
   -16.2142 -16.1419 -16.1200 -16.1138 -15.1114 -14.4210 -14.2368 -14.1120
   -14.0484 -13.5124 -13.2825 -12.1297 -12.0906 -11.9805 -11.9618 -11.8858
   -11.8447 -11.7350 -11.6050 -11.4386 -11.3139 -11.1989 -11.0521 -10.9412
   -10.8686 -10.4413  -9.7886  -9.4798  -9.4333  -8.8377  -8.7595  -8.5180
    -8.3839  -8.3722  -7.9346  -7.8435  -7.3989

          k = 0.1667 0.0962 0.0000 (190131 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6721 -33.2562 -33.1758 -33.1083
   -32.9613 -32.8892 -32.7263 -32.1131 -32.0256 -31.7784 -31.7287 -31.5468
   -31.4850 -31.4178 -31.3602 -31.1653 -30.9461 -30.8439 -30.5285 -29.8500
   -29.7963 -29.7401 -29.6122 -29.4125 -29.3461 -29.2168 -29.1524 -28.9598
   -28.9225 -28.8795 -28.7949 -28.6854 -28.6149 -28.0217 -27.3806 -27.3726
   -27.2708 -27.1884 -26.9601 -26.6332 -26.4420 -26.3526 -26.2429 -26.1184
   -26.0276 -25.8991 -25.6516 -25.4792 -25.4314 -25.2936 -25.2029 -25.1351
   -24.8401 -24.7218 -24.6156 -24.4586 -24.2885 -23.9097 -23.6039 -23.4498
   -23.0254 -23.0096 -22.9604 -22.8666 -22.8360 -22.7166 -22.5730 -22.5424
   -22.4400 -22.3595 -22.3286 -22.2027 -22.0377 -22.0187 -21.9235 -21.8862
   -21.8295 -21.6981 -21.3819 -21.2664 -21.2555 -20.9690 -20.9612 -20.9008
   -20.8920 -20.8481 -20.8029 -20.7779 -20.7458 -20.7050 -20.5480 -20.5109
   -20.5009 -20.4657 -20.4587 -20.3932 -20.3771 -20.3603 -20.2640 -20.2426
   -20.2157 -20.1815 -20.0449 -19.8752 -19.7004 -19.5692 -19.5056 -19.4423
   -19.2718 -19.2367 -19.1372 -19.1367 -18.9757 -18.9427 -18.9272 -18.8732
   -18.8198 -18.7438 -18.7292 -18.6630 -18.6530 -18.5845 -18.5466 -18.4270
   -18.3166 -18.1688 -18.0364 -17.7828 -17.7472 -17.6306 -16.9994 -16.9517
   -16.9172 -16.8092 -16.5806 -16.5383 -16.4797 -16.4197 -16.3437 -16.2775
   -16.2152 -16.1408 -16.1190 -16.1128 -15.1113 -14.4211 -14.2356 -14.1146
   -14.0472 -13.5121 -13.2827 -12.1292 -12.0911 -11.9808 -11.9607 -11.8863
   -11.8449 -11.7366 -11.6046 -11.4394 -11.3131 -11.1983 -11.0517 -10.9408
   -10.8673 -10.4428  -9.7871  -9.4798  -9.4355  -8.8394  -8.7588  -8.5172
    -8.3849  -8.3702  -7.9360  -7.8402  -7.4011

          k =-0.3333 0.1925 0.0000 (190038 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6218 -33.4067 -33.2298 -33.1390
   -32.8022 -32.7169 -32.5376 -32.3776 -32.2461 -31.9148 -31.7257 -31.6559
   -31.5173 -31.3856 -31.1206 -30.9698 -30.6929 -30.5723 -30.3009 -30.2504
   -30.1804 -30.0845 -29.8606 -29.4536 -29.4126 -29.2227 -29.0854 -28.9845
   -28.7627 -28.6509 -28.5378 -28.4668 -28.4186 -27.9605 -27.6881 -27.4601
   -27.1507 -27.0435 -26.8837 -26.7551 -26.5907 -26.5169 -26.4408 -26.3922
   -26.2185 -26.0555 -25.6857 -25.3151 -25.2300 -25.1573 -25.0020 -24.8437
   -24.6461 -24.5478 -24.5154 -24.3980 -24.3729 -23.7625 -23.5289 -23.4833
   -23.3188 -23.2872 -23.2572 -23.1414 -23.0963 -22.8152 -22.6439 -22.6273
   -22.5086 -22.4651 -22.1731 -22.0723 -21.8113 -21.7306 -21.6410 -21.5711
   -21.5555 -21.4674 -21.4453 -21.3127 -21.2761 -21.1856 -21.1022 -21.0585
   -21.0156 -20.8413 -20.8167 -20.8033 -20.7583 -20.7557 -20.7056 -20.6601
   -20.6092 -20.5497 -20.4472 -20.3438 -20.3271 -20.3067 -20.2528 -20.0873
   -20.0226 -20.0153 -19.8570 -19.8458 -19.8130 -19.6804 -19.6011 -19.4686
   -19.3480 -19.3070 -19.2009 -19.1944 -19.1551 -19.0115 -18.9416 -18.9259
   -18.8428 -18.7583 -18.7350 -18.5521 -18.5482 -18.3951 -18.3478 -18.2384
   -18.1331 -17.9352 -17.9084 -17.8281 -17.7442 -17.5025 -17.4618 -17.3507
   -17.2760 -17.0282 -16.6499 -16.6046 -16.5176 -16.4198 -16.3686 -16.3101
   -16.0308 -15.8234 -15.7483 -15.7102 -15.1831 -14.8471 -14.3911 -14.1269
   -14.1231 -13.0895 -12.9437 -12.3295 -12.2677 -12.2509 -12.1504 -12.0452
   -11.9164 -11.7676 -11.6904 -11.4570 -11.2292 -11.0381 -10.6534 -10.5717
   -10.4126 -10.2557 -10.1154  -9.8633  -9.7274  -9.0404  -8.9931  -8.5577
    -8.4460  -8.0651  -7.9694  -7.7254  -7.2660

          k = 0.3333 0.1925 0.0000 (190038 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6220 -33.4057 -33.2292 -33.1409
   -32.8016 -32.7171 -32.5380 -32.3768 -32.2451 -31.9137 -31.7263 -31.6577
   -31.5177 -31.3875 -31.1193 -30.9689 -30.6931 -30.5731 -30.2991 -30.2497
   -30.1790 -30.0845 -29.8599 -29.4558 -29.4136 -29.2218 -29.0873 -28.9861
   -28.7641 -28.6532 -28.5370 -28.4655 -28.4151 -27.9600 -27.6874 -27.4591
   -27.1507 -27.0430 -26.8830 -26.7543 -26.5895 -26.5165 -26.4424 -26.3932
   -26.2207 -26.0578 -25.6865 -25.3139 -25.2322 -25.1582 -25.0000 -24.8438
   -24.6475 -24.5470 -24.5131 -24.3979 -24.3720 -23.7623 -23.5270 -23.4810
   -23.3188 -23.2866 -23.2564 -23.1416 -23.0967 -22.8151 -22.6474 -22.6299
   -22.5071 -22.4666 -22.1750 -22.0757 -21.8119 -21.7295 -21.6391 -21.5720
   -21.5544 -21.4654 -21.4441 -21.3122 -21.2768 -21.1843 -21.0990 -21.0589
   -21.0147 -20.8439 -20.8164 -20.8019 -20.7582 -20.7557 -20.7041 -20.6605
   -20.6137 -20.5520 -20.4482 -20.3436 -20.3245 -20.3064 -20.2536 -20.0865
   -20.0196 -20.0152 -19.8604 -19.8450 -19.8118 -19.6816 -19.6009 -19.4691
   -19.3479 -19.3103 -19.2009 -19.1912 -19.1540 -19.0112 -18.9419 -18.9271
   -18.8442 -18.7585 -18.7367 -18.5516 -18.5468 -18.3924 -18.3465 -18.2406
   -18.1331 -17.9335 -17.9087 -17.8310 -17.7437 -17.5016 -17.4605 -17.3502
   -17.2762 -17.0279 -16.6482 -16.6062 -16.5181 -16.4212 -16.3700 -16.3112
   -16.0322 -15.8209 -15.7472 -15.7101 -15.1828 -14.8470 -14.3906 -14.1275
   -14.1230 -13.0893 -12.9440 -12.3287 -12.2685 -12.2509 -12.1532 -12.0450
   -11.9164 -11.7670 -11.6898 -11.4578 -11.2285 -11.0354 -10.6533 -10.5719
   -10.4124 -10.2540 -10.1182  -9.8633  -9.7288  -9.0418  -8.9912  -8.5608
    -8.4447  -8.0659  -7.9672  -7.7226  -7.2660

          k = 0.5000-0.2887 0.0000 (190074 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5604 -33.5015 -33.2476 -33.1519
   -32.6141 -32.6003 -32.5979 -32.4487 -32.2775 -32.1504 -31.6467 -31.6438
   -31.6303 -31.4119 -30.7416 -30.7130 -30.6693 -30.5897 -30.4326 -30.3849
   -30.3718 -30.1013 -29.7765 -29.7067 -29.4688 -29.3137 -28.9731 -28.9527
   -28.8781 -28.6489 -28.1673 -28.1375 -28.1272 -28.0994 -28.0341 -27.5533
   -27.1620 -27.0040 -26.9050 -26.8249 -26.7857 -26.6054 -26.2949 -26.2754
   -26.1629 -26.1316 -25.9681 -25.4999 -25.0281 -24.9867 -24.9348 -24.9264
   -24.7724 -24.3472 -24.0570 -24.0131 -24.0056 -23.9594 -23.8995 -23.8562
   -23.6867 -23.3844 -23.3436 -23.1281 -22.9637 -22.8577 -22.8460 -22.6757
   -22.5126 -22.1947 -21.9796 -21.9639 -21.9155 -21.7737 -21.7481 -21.4738
   -21.3725 -21.3533 -21.3030 -21.2700 -21.2073 -21.1633 -21.1032 -21.0843
   -21.0336 -21.0205 -20.9847 -20.8843 -20.8091 -20.8014 -20.7929 -20.7454
   -20.6715 -20.5127 -20.4509 -20.3878 -20.3705 -20.1020 -20.0923 -20.0734
   -20.0671 -19.8737 -19.8475 -19.7385 -19.7319 -19.6318 -19.5986 -19.5436
   -19.5213 -19.5163 -19.3673 -19.2085 -19.1327 -19.0188 -18.9462 -18.9441
   -18.8536 -18.8009 -18.6683 -18.5265 -18.4267 -18.3385 -18.1485 -18.0529
   -17.9230 -17.9020 -17.8961 -17.8904 -17.7552 -17.6273 -17.6210 -17.5869
   -17.2809 -17.0824 -16.8748 -16.6136 -16.5221 -16.3697 -16.3659 -16.3556
   -15.9566 -15.7027 -15.5234 -15.2981 -15.2848 -15.2783 -14.4670 -14.1403
   -14.1259 -12.6910 -12.6587 -12.6551 -12.5236 -12.4545 -12.2719 -11.9402
   -11.9058 -11.9025 -11.6091 -11.1994 -11.1941 -11.1052 -10.8335 -10.2830
   -10.2610 -10.2296 -10.0319  -9.6307  -9.6279  -9.6192  -9.5098  -8.4379
    -8.2114  -8.1405  -8.1255  -7.2896  -7.2107

          k =-0.5000-0.2887 0.0000 (190074 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5620 -33.4993 -33.2471 -33.1538
   -32.6141 -32.5994 -32.5990 -32.4480 -32.2774 -32.1481 -31.6480 -31.6457
   -31.6301 -31.4138 -30.7404 -30.7112 -30.6693 -30.5881 -30.4332 -30.3861
   -30.3712 -30.1006 -29.7755 -29.7045 -29.4710 -29.3150 -28.9761 -28.9547
   -28.8785 -28.6518 -28.1628 -28.1348 -28.1273 -28.0976 -28.0351 -27.5505
   -27.1622 -27.0045 -26.9069 -26.8245 -26.7833 -26.6064 -26.2961 -26.2779
   -26.1655 -26.1301 -25.9670 -25.5002 -25.0309 -24.9891 -24.9347 -24.9270
   -24.7710 -24.3466 -24.0565 -24.0105 -24.0042 -23.9566 -23.8972 -23.8541
   -23.6864 -23.3830 -23.3440 -23.1285 -22.9659 -22.8604 -22.8464 -22.6785
   -22.5155 -22.1946 -21.9839 -21.9612 -21.9173 -21.7707 -21.7503 -21.4732
   -21.3722 -21.3496 -21.2996 -21.2709 -21.2120 -21.1605 -21.0984 -21.0797
   -21.0352 -21.0197 -20.9830 -20.8785 -20.8105 -20.8069 -20.7959 -20.7499
   -20.6751 -20.5118 -20.4522 -20.3904 -20.3670 -20.1004 -20.0913 -20.0724
   -20.0691 -19.8718 -19.8464 -19.7372 -19.7320 -19.6322 -19.6012 -19.5439
   -19.5212 -19.5155 -19.3692 -19.2065 -19.1339 -19.0172 -18.9479 -18.9463
   -18.8527 -18.8013 -18.6716 -18.5253 -18.4245 -18.3355 -18.1493 -18.0521
   -17.9239 -17.9028 -17.8961 -17.8893 -17.7548 -17.6274 -17.6214 -17.5876
   -17.2798 -17.0821 -16.8723 -16.6152 -16.5228 -16.3716 -16.3680 -16.3556
   -15.9584 -15.7000 -15.5214 -15.2987 -15.2853 -15.2774 -14.4661 -14.1384
   -14.1284 -12.6909 -12.6592 -12.6545 -12.5236 -12.4541 -12.2762 -11.9412
   -11.9055 -11.9006 -11.6083 -11.1987 -11.1922 -11.1049 -10.8324 -10.2836
   -10.2637 -10.2290 -10.0321  -9.6308  -9.6280  -9.6182  -9.5113  -8.4411
    -8.2075  -8.1413  -8.1261  -7.2861  -7.2099

          k =-0.1667 0.2887 0.0000 (190025 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6384 -33.3463 -33.2867 -33.0323
   -32.9461 -32.7039 -32.6100 -32.3408 -32.0674 -31.9770 -31.7631 -31.6423
   -31.4385 -31.3399 -31.1418 -31.1086 -30.8923 -30.5208 -30.3479 -30.2037
   -30.1210 -29.8940 -29.7683 -29.5811 -29.4411 -29.0688 -29.0209 -28.9780
   -28.8372 -28.7556 -28.6420 -28.5040 -28.4756 -27.9726 -27.6134 -27.4151
   -27.2455 -26.9681 -26.8316 -26.7051 -26.6658 -26.5776 -26.4680 -26.3165
   -26.0906 -25.8508 -25.7393 -25.5192 -25.3030 -25.0624 -24.8874 -24.8499
   -24.8203 -24.7604 -24.5381 -24.4760 -24.1674 -23.9076 -23.5524 -23.4053
   -23.3408 -23.1308 -23.0663 -23.0384 -22.9908 -22.8997 -22.7957 -22.7252
   -22.5230 -22.2312 -22.1114 -22.0818 -21.9034 -21.8352 -21.7900 -21.6953
   -21.6131 -21.5138 -21.3719 -21.3179 -21.1939 -21.1293 -21.0749 -20.9793
   -20.9546 -20.9443 -20.9131 -20.8491 -20.7838 -20.6351 -20.6209 -20.5812
   -20.5717 -20.5353 -20.4929 -20.3966 -20.3038 -20.2735 -20.1880 -20.1374
   -20.0723 -20.0064 -19.9936 -19.9308 -19.8280 -19.5895 -19.5188 -19.4644
   -19.4085 -19.2704 -19.1888 -19.1157 -19.1048 -19.0206 -18.9685 -18.8974
   -18.8791 -18.7640 -18.6446 -18.6135 -18.4830 -18.4460 -18.3985 -18.3592
   -18.2665 -18.0112 -17.8675 -17.8095 -17.7378 -17.5777 -17.3781 -17.2551
   -17.0397 -16.9380 -16.8395 -16.6769 -16.4879 -16.3814 -16.1882 -16.1535
   -16.1176 -16.1107 -15.8651 -15.7404 -15.1568 -14.7297 -14.3448 -14.1243
   -14.1129 -13.2257 -13.0184 -12.2717 -12.2610 -12.1434 -12.0541 -11.9467
   -11.8727 -11.8209 -11.7538 -11.5113 -11.2318 -11.0600 -10.7454 -10.6366
   -10.4102 -10.3134 -10.1896  -9.9597  -9.1941  -9.1344  -8.9771  -8.5533
    -8.4807  -8.1522  -8.0404  -7.4716  -7.3184

          k = 0.3333-0.0000 0.0000 (190025 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.6383 -33.3469 -33.2862 -33.0325
   -32.9455 -32.7045 -32.6098 -32.3411 -32.0673 -31.9768 -31.7633 -31.6422
   -31.4384 -31.3397 -31.1417 -31.1082 -30.8925 -30.5212 -30.3481 -30.2044
   -30.1211 -29.8938 -29.7678 -29.5803 -29.4413 -29.0691 -29.0206 -28.9777
   -28.8373 -28.7556 -28.6419 -28.5031 -28.4766 -27.9732 -27.6141 -27.4145
   -27.2451 -26.9682 -26.8319 -26.7058 -26.6661 -26.5776 -26.4674 -26.3164
   -26.0901 -25.8504 -25.7390 -25.5187 -25.3030 -25.0625 -24.8870 -24.8505
   -24.8207 -24.7611 -24.5384 -24.4761 -24.1673 -23.9068 -23.5517 -23.4060
   -23.3416 -23.1310 -23.0657 -23.0386 -22.9917 -22.9003 -22.7959 -22.7244
   -22.5227 -22.2305 -22.1105 -22.0814 -21.9024 -21.8345 -21.7903 -21.6955
   -21.6143 -21.5146 -21.3717 -21.3180 -21.1933 -21.1311 -21.0744 -20.9790
   -20.9545 -20.9449 -20.9121 -20.8480 -20.7840 -20.6340 -20.6209 -20.5809
   -20.5732 -20.5358 -20.4941 -20.3973 -20.3057 -20.2726 -20.1887 -20.1369
   -20.0716 -20.0050 -19.9921 -19.9303 -19.8290 -19.5903 -19.5189 -19.4629
   -19.4085 -19.2687 -19.1898 -19.1157 -19.1055 -19.0206 -18.9674 -18.8998
   -18.8802 -18.7630 -18.6443 -18.6141 -18.4835 -18.4461 -18.3962 -18.3596
   -18.2672 -18.0115 -17.8680 -17.8086 -17.7381 -17.5775 -17.3786 -17.2547
   -17.0395 -16.9376 -16.8388 -16.6774 -16.4884 -16.3819 -16.1876 -16.1526
   -16.1179 -16.1111 -15.8653 -15.7409 -15.1570 -14.7302 -14.3418 -14.1251
   -14.1148 -13.2252 -13.0182 -12.2728 -12.2602 -12.1422 -12.0554 -11.9465
   -11.8737 -11.8207 -11.7537 -11.5112 -11.2309 -11.0594 -10.7461 -10.6372
   -10.4103 -10.3131 -10.1904  -9.9601  -9.1924  -9.1328  -8.9771  -8.5538
    -8.4822  -8.1514  -8.0425  -7.4697  -7.3184

          k =-0.1667 0.4811 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5746 -33.4591 -33.3372 -33.0284
   -32.8132 -32.6063 -32.4954 -32.3870 -32.2455 -32.0728 -31.9508 -31.7615
   -31.3376 -31.2046 -31.0058 -30.8281 -30.6744 -30.6005 -30.4702 -30.2832
   -30.1673 -29.9933 -29.9098 -29.7365 -29.4841 -29.3723 -29.1207 -28.9288
   -28.6246 -28.5316 -28.4397 -28.2817 -28.1017 -28.0564 -27.8154 -27.5313
   -27.2311 -27.1216 -26.9975 -26.7893 -26.6611 -26.5786 -26.4262 -26.2707
   -26.1646 -25.8934 -25.7415 -25.6058 -25.4505 -25.3387 -24.8342 -24.5811
   -24.4377 -24.3184 -24.2298 -24.2054 -24.0814 -23.8742 -23.7618 -23.6623
   -23.6105 -23.5783 -23.4259 -23.3039 -23.1502 -22.8732 -22.6688 -22.4646
   -22.3609 -22.2328 -22.1719 -22.0278 -21.8444 -21.7077 -21.6086 -21.5459
   -21.4331 -21.3671 -21.3468 -21.2731 -21.2361 -21.2077 -21.1250 -21.1063
   -21.0573 -20.9924 -20.9396 -20.8902 -20.8550 -20.8106 -20.7726 -20.7113
   -20.6248 -20.5824 -20.4377 -20.3563 -20.2345 -20.1412 -20.0987 -20.0085
   -19.9791 -19.9352 -19.8649 -19.7889 -19.7519 -19.6962 -19.5971 -19.5730
   -19.4930 -19.4274 -19.3807 -19.3025 -19.2174 -19.0651 -18.9371 -18.8941
   -18.8463 -18.6489 -18.5815 -18.5226 -18.3907 -18.2957 -18.2232 -18.1660
   -18.0611 -17.9834 -17.9163 -17.8763 -17.7869 -17.6413 -17.4758 -17.3696
   -17.2105 -17.1150 -16.9503 -16.7771 -16.6610 -16.4341 -16.1490 -16.1290
   -15.9753 -15.7885 -15.6075 -15.4335 -15.3025 -15.0822 -14.4525 -14.1378
   -14.1294 -12.9117 -12.6690 -12.5751 -12.4927 -12.2726 -12.1968 -12.1533
   -11.9408 -11.7034 -11.5970 -11.4427 -11.2074 -10.8699 -10.7704 -10.6068
   -10.4040 -10.1046  -9.9327  -9.7464  -9.5668  -9.4899  -9.1307  -8.9083
    -8.6604  -7.9027  -7.5575  -7.3991  -7.2049

          k =-0.3333 0.3849 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5739 -33.4606 -33.3366 -33.0274
   -32.8137 -32.6066 -32.4946 -32.3867 -32.2482 -32.0739 -31.9488 -31.7612
   -31.3348 -31.2039 -31.0082 -30.8290 -30.6742 -30.6009 -30.4703 -30.2837
   -30.1672 -29.9948 -29.9090 -29.7367 -29.4858 -29.3705 -29.1186 -28.9263
   -28.6213 -28.5330 -28.4405 -28.2854 -28.1021 -28.0565 -27.8161 -27.5331
   -27.2313 -27.1215 -26.9970 -26.7896 -26.6597 -26.5774 -26.4261 -26.2718
   -26.1647 -25.8923 -25.7421 -25.6043 -25.4495 -25.3388 -24.8342 -24.5782
   -24.4378 -24.3195 -24.2322 -24.2060 -24.0814 -23.8757 -23.7623 -23.6632
   -23.6139 -23.5804 -23.4261 -23.3023 -23.1465 -22.8726 -22.6676 -22.4617
   -22.3608 -22.2331 -22.1703 -22.0256 -21.8461 -21.7122 -21.6047 -21.5475
   -21.4329 -21.3676 -21.3454 -21.2725 -21.2385 -21.2080 -21.1229 -21.1078
   -21.0622 -20.9943 -20.9415 -20.8895 -20.8549 -20.8085 -20.7738 -20.7064
   -20.6234 -20.5824 -20.4363 -20.3555 -20.2349 -20.1429 -20.0993 -20.0097
   -19.9785 -19.9377 -19.8649 -19.7835 -19.7544 -19.6976 -19.5958 -19.5741
   -19.4936 -19.4272 -19.3794 -19.2999 -19.2204 -19.0622 -18.9389 -18.8934
   -18.8451 -18.6512 -18.5796 -18.5213 -18.3929 -18.2983 -18.2239 -18.1651
   -18.0625 -17.9832 -17.9140 -17.8767 -17.7867 -17.6408 -17.4754 -17.3703
   -17.2115 -17.1147 -16.9507 -16.7784 -16.6592 -16.4333 -16.1483 -16.1264
   -15.9757 -15.7903 -15.6090 -15.4343 -15.3016 -15.0823 -14.4532 -14.1385
   -14.1280 -12.9114 -12.6687 -12.5760 -12.4927 -12.2727 -12.1955 -12.1529
   -11.9394 -11.7034 -11.5983 -11.4438 -11.2085 -10.8692 -10.7714 -10.6075
   -10.4033 -10.1048  -9.9299  -9.7468  -9.5688  -9.4880  -9.1312  -8.9091
    -8.6586  -7.9009  -7.5593  -7.4022  -7.2054

          k = 0.5000 0.0962 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5743 -33.4598 -33.3369 -33.0282
   -32.8129 -32.6064 -32.4958 -32.3870 -32.2457 -32.0733 -31.9502 -31.7614
   -31.3370 -31.2044 -31.0058 -30.8279 -30.6748 -30.6012 -30.4705 -30.2833
   -30.1674 -29.9936 -29.9091 -29.7366 -29.4841 -29.3719 -29.1204 -28.9282
   -28.6241 -28.5310 -28.4399 -28.2825 -28.1023 -28.0577 -27.8153 -27.5311
   -27.2309 -27.1216 -26.9972 -26.7895 -26.6612 -26.5790 -26.4260 -26.2708
   -26.1640 -25.8931 -25.7414 -25.6051 -25.4502 -25.3391 -24.8339 -24.5810
   -24.4380 -24.3185 -24.2297 -24.2053 -24.0819 -23.8750 -23.7621 -23.6621
   -23.6112 -23.5784 -23.4257 -23.3043 -23.1495 -22.8729 -22.6691 -22.4645
   -22.3602 -22.2318 -22.1716 -22.0275 -21.8443 -21.7073 -21.6078 -21.5461
   -21.4333 -21.3677 -21.3480 -21.2739 -21.2365 -21.2082 -21.1253 -21.1061
   -21.0574 -20.9921 -20.9403 -20.8895 -20.8547 -20.8096 -20.7733 -20.7103
   -20.6255 -20.5823 -20.4378 -20.3566 -20.2356 -20.1412 -20.0973 -20.0086
   -19.9796 -19.9359 -19.8647 -19.7878 -19.7519 -19.6969 -19.5973 -19.5721
   -19.4927 -19.4275 -19.3795 -19.3022 -19.2181 -19.0644 -18.9400 -18.8932
   -18.8450 -18.6493 -18.5811 -18.5240 -18.3899 -18.2970 -18.2232 -18.1660
   -18.0626 -17.9828 -17.9155 -17.8751 -17.7874 -17.6409 -17.4759 -17.3699
   -17.2106 -17.1144 -16.9507 -16.7769 -16.6608 -16.4344 -16.1479 -16.1290
   -15.9760 -15.7887 -15.6078 -15.4341 -15.3024 -15.0822 -14.4516 -14.1380
   -14.1298 -12.9111 -12.6684 -12.5761 -12.4928 -12.2735 -12.1971 -12.1525
   -11.9399 -11.7035 -11.5969 -11.4429 -11.2078 -10.8694 -10.7707 -10.6071
   -10.4042 -10.1057  -9.9316  -9.7464  -9.5668  -9.4884  -9.1317  -8.9073
    -8.6607  -7.9022  -7.5571  -7.4019  -7.2054

          k =-0.3333-0.3849 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5746 -33.4589 -33.3374 -33.0279
   -32.8145 -32.6062 -32.4935 -32.3868 -32.2477 -32.0725 -31.9504 -31.7617
   -31.3363 -31.2048 -31.0080 -30.8295 -30.6736 -30.5987 -30.4689 -30.2838
   -30.1662 -29.9943 -29.9102 -29.7372 -29.4846 -29.3723 -29.1197 -28.9281
   -28.6225 -28.5342 -28.4422 -28.2830 -28.0986 -28.0550 -27.8157 -27.5335
   -27.2306 -27.1212 -26.9966 -26.7895 -26.6592 -26.5778 -26.4272 -26.2718
   -26.1658 -25.8944 -25.7416 -25.6061 -25.4499 -25.3383 -24.8342 -24.5786
   -24.4374 -24.3200 -24.2312 -24.2047 -24.0798 -23.8731 -23.7620 -23.6640
   -23.6117 -23.5801 -23.4271 -23.3013 -23.1488 -22.8734 -22.6671 -22.4632
   -22.3616 -22.2354 -22.1716 -22.0263 -21.8462 -21.7135 -21.6064 -21.5469
   -21.4317 -21.3665 -21.3418 -21.2725 -21.2373 -21.2078 -21.1230 -21.1043
   -21.0621 -20.9923 -20.9402 -20.8916 -20.8564 -20.8104 -20.7733 -20.7075
   -20.6245 -20.5838 -20.4366 -20.3562 -20.2333 -20.1455 -20.0958 -20.0089
   -19.9784 -19.9370 -19.8641 -19.7851 -19.7560 -19.6973 -19.5973 -19.5743
   -19.4931 -19.4272 -19.3781 -19.3003 -19.2198 -19.0625 -18.9397 -18.8931
   -18.8466 -18.6505 -18.5811 -18.5207 -18.3912 -18.2965 -18.2250 -18.1657
   -18.0624 -17.9826 -17.9171 -17.8748 -17.7858 -17.6401 -17.4754 -17.3694
   -17.2116 -17.1152 -16.9509 -16.7776 -16.6603 -16.4340 -16.1499 -16.1276
   -15.9758 -15.7892 -15.6090 -15.4332 -15.3004 -15.0823 -14.4533 -14.1366
   -14.1302 -12.9102 -12.6689 -12.5770 -12.4935 -12.2737 -12.1961 -12.1522
   -11.9399 -11.7028 -11.5978 -11.4429 -11.2082 -10.8693 -10.7712 -10.6058
   -10.4038 -10.1033  -9.9309  -9.7485  -9.5690  -9.4900  -9.1300  -8.9100
    -8.6577  -7.9010  -7.5597  -7.3983  -7.2053

          k = 0.5000-0.0962 0.0000 (190003 PWs)   bands (ev):

  -121.3945 -81.7868 -81.6689 -81.6585 -33.5739 -33.4608 -33.3365 -33.0274
   -32.8134 -32.6067 -32.4952 -32.3866 -32.2478 -32.0740 -31.9488 -31.7612
   -31.3349 -31.2038 -31.0077 -30.8286 -30.6746 -30.6015 -30.4706 -30.2837
   -30.1672 -29.9947 -29.9087 -29.7366 -29.4855 -29.3707 -29.1188 -28.9262
   -28.6217 -28.5319 -28.4400 -28.2855 -28.1027 -28.0577 -27.8156 -27.5329
   -27.2311 -27.1215 -26.9971 -26.7895 -26.6600 -26.5782 -26.4257 -26.2717
   -26.1641 -25.8922 -25.7422 -25.6039 -25.4496 -25.3389 -24.8341 -24.5786
   -24.4380 -24.3192 -24.2319 -24.2063 -24.0819 -23.8761 -23.7623 -23.6626
   -23.6138 -23.5800 -23.4260 -23.3029 -23.1468 -22.8724 -22.6680 -22.4625
   -22.3601 -22.2321 -22.1704 -22.0260 -21.8456 -21.7107 -21.6055 -21.5470
   -21.4331 -21.3676 -21.3468 -21.2727 -21.2382 -21.2087 -21.1242 -21.1070
   -21.0612 -20.9948 -20.9417 -20.8888 -20.8544 -20.8082 -20.7737 -20.7072
   -20.6246 -20.5815 -20.4360 -20.3558 -20.2365 -20.1425 -20.0981 -20.0097
   -19.9786 -19.9372 -19.8650 -19.7836 -19.7547 -19.6978 -19.5964 -19.5725
   -19.4936 -19.4267 -19.3797 -19.3001 -19.2201 -19.0630 -18.9404 -18.8922
   -18.8452 -18.6506 -18.5795 -18.5219 -18.3923 -18.2987 -18.2238 -18.1654
   -18.0634 -17.9831 -17.9135 -17.8755 -17.7872 -17.6410 -17.4758 -17.3702
   -17.2113 -17.1143 -16.9505 -16.7781 -16.6596 -16.4335 -16.1478 -16.1267
   -15.9756 -15.7900 -15.6092 -15.4347 -15.3017 -15.0823 -14.4521 -14.1391
   -14.1284 -12.9108 -12.6682 -12.5770 -12.4928 -12.2723 -12.1955 -12.1529
   -11.9394 -11.7037 -11.5987 -11.4432 -11.2084 -10.8686 -10.7708 -10.6080
   -10.4040 -10.1056  -9.9303  -9.7463  -9.5679  -9.4874  -9.1316  -8.9078
    -8.6600  -7.9016  -7.5580  -7.4037  -7.2056

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


          k = 0.0000 0.0000 0.0000 (190043 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5640 -32.9583 -32.9563 -32.9534
   -32.9500 -32.9436 -32.6342 -31.6812 -31.6802 -31.6783 -31.6270 -31.6257
   -31.4075 -31.0466 -31.0454 -31.0437 -30.9769 -30.9751 -30.4567 -29.2343
   -29.2178 -29.2163 -29.2052 -29.2040 -29.1983 -29.1911 -29.1885 -29.1882
   -29.0315 -29.0287 -28.6031 -28.3678 -28.3653 -27.7767 -27.2684 -27.2676
   -27.1453 -26.7588 -26.6470 -26.6457 -26.2412 -25.5854 -25.5830 -25.5653
   -25.5478 -25.5405 -25.5379 -25.5338 -25.5217 -25.5209 -25.2461 -25.2427
   -24.5862 -24.5853 -24.2844 -23.8077 -23.8039 -23.7953 -23.5897 -23.5893
   -22.8644 -22.3107 -22.2252 -22.2228 -22.2079 -22.2044 -22.2018 -22.1924
   -22.1910 -22.1893 -22.1032 -22.0783 -22.0763 -21.9682 -21.9676 -21.9081
   -21.5421 -21.5374 -21.2088 -20.7018 -20.6940 -20.6524 -20.6507 -20.6024
   -20.6003 -20.5862 -20.4791 -20.4771 -20.4490 -20.4462 -20.4423 -20.3765
   -20.3041 -20.3036 -20.0258 -20.0171 -20.0132 -20.0082 -19.9302 -19.8049
   -19.7999 -19.5938 -19.5914 -19.4950 -19.2790 -19.2706 -18.9989 -18.9960
   -18.9767 -18.8966 -18.8912 -18.8550 -18.5402 -18.5401 -18.4153 -18.3429
   -18.3414 -18.3231 -18.2749 -18.2456 -18.2433 -18.2416 -18.2358 -18.1784
   -18.1710 -17.5276 -17.5268 -17.2508 -17.2491 -17.0664 -16.3479 -16.3339
   -16.3329 -16.3162 -16.3152 -16.3140 -16.3110 -16.3049 -16.3041 -16.1876
   -16.1859 -16.0992 -15.9528 -15.9511 -14.5878 -13.7511 -13.6385 -13.6374
   -13.1497 -13.0469 -13.0260 -11.8869 -11.8851 -11.7787 -11.2506 -11.1992
   -11.1985 -11.1634 -11.1627 -11.1508 -11.1478 -11.1466 -11.1384 -11.0231
   -11.0136 -10.1697  -8.8436  -8.8184  -8.8166  -8.7351  -8.7319  -8.7283
    -7.7741  -7.4519  -7.4403  -7.4084  -7.3102

          k = 0.0000 0.1925 0.0000 (190131 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5470 -33.1284 -33.0443 -32.9723
   -32.8285 -32.7598 -32.5631 -31.9720 -31.8753 -31.6273 -31.5817 -31.3916
   -31.3367 -31.2608 -31.2022 -31.0038 -30.7831 -30.6839 -30.3385 -29.6827
   -29.6309 -29.5682 -29.4253 -29.2396 -29.1738 -29.0359 -28.9634 -28.7710
   -28.7492 -28.7037 -28.6123 -28.4921 -28.4248 -27.7651 -27.1858 -27.1816
   -27.0630 -26.9809 -26.7349 -26.4169 -26.2100 -26.1462 -26.0239 -25.9035
   -25.8155 -25.6740 -25.4085 -25.2585 -25.2068 -25.0448 -24.9633 -24.9107
   -24.6091 -24.4913 -24.3702 -24.2044 -24.0348 -23.6450 -23.3399 -23.1868
   -22.7460 -22.7398 -22.6921 -22.5973 -22.5669 -22.4528 -22.2971 -22.2674
   -22.1620 -22.0806 -22.0567 -21.8988 -21.7583 -21.7379 -21.6176 -21.5962
   -21.4775 -21.3845 -21.1890 -20.9732 -20.9255 -20.6823 -20.6472 -20.6406
   -20.5873 -20.5578 -20.5540 -20.4848 -20.4675 -20.3686 -20.3183 -20.2339
   -20.2056 -20.1826 -20.1421 -20.1299 -20.0350 -20.0298 -19.9467 -19.9117
   -19.8342 -19.6576 -19.5487 -19.4033 -19.3201 -19.2136 -19.1907 -19.0444
   -18.9263 -18.8832 -18.7194 -18.7149 -18.5977 -18.5834 -18.5161 -18.5063
   -18.4539 -18.4422 -18.3006 -18.2925 -18.1831 -18.1290 -18.0279 -17.9842
   -17.8298 -17.5272 -17.5255 -17.3174 -17.2773 -17.0843 -16.7781 -16.7286
   -16.6688 -16.5129 -16.3387 -16.3141 -16.2295 -16.1685 -16.0948 -16.0173
   -15.9354 -15.8988 -15.8384 -15.8335 -14.6431 -14.1346 -13.7501 -13.2801
   -13.0842 -13.0097 -12.9408 -11.8601 -11.8285 -11.7260 -11.6868 -11.6004
   -11.5579 -11.4276 -11.3088 -11.1433 -11.0044 -10.8754 -10.7310 -10.6454
   -10.5752 -10.0876  -9.4719  -9.1540  -9.0978  -8.4869  -8.4142  -8.1648
    -8.0220  -8.0161  -7.5868  -7.4714  -7.3110

          k = 0.0000 0.3849 0.0000 (190038 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4973 -33.2775 -33.0984 -33.0028
   -32.6672 -32.5790 -32.3863 -32.2380 -32.0963 -31.7608 -31.5756 -31.5137
   -31.3605 -31.2179 -30.9666 -30.8091 -30.5280 -30.4025 -30.1382 -30.0753
   -30.0121 -29.9145 -29.6751 -29.2818 -29.2367 -29.0425 -28.9067 -28.8045
   -28.5756 -28.4554 -28.3452 -28.2812 -28.2319 -27.7283 -27.4866 -27.2322
   -26.9500 -26.8336 -26.6849 -26.5418 -26.3839 -26.3131 -26.2156 -26.1719
   -25.9973 -25.8288 -25.4501 -25.0790 -25.0056 -24.9241 -24.7528 -24.6055
   -24.4059 -24.3035 -24.2785 -24.1499 -24.1251 -23.4828 -23.2721 -23.2295
   -23.0567 -23.0256 -22.9954 -22.8827 -22.8127 -22.5363 -22.3763 -22.3618
   -22.2185 -22.1759 -21.8985 -21.7761 -21.5003 -21.4222 -21.3495 -21.2732
   -21.2571 -21.1594 -21.1432 -21.1158 -20.9489 -20.8883 -20.8502 -20.7771
   -20.6775 -20.6370 -20.5755 -20.5084 -20.4386 -20.4092 -20.3593 -20.3420
   -20.3041 -20.1758 -20.1300 -20.0700 -20.0581 -19.9270 -19.8955 -19.8339
   -19.6422 -19.5934 -19.5908 -19.4811 -19.4212 -19.2773 -19.1270 -19.1149
   -18.9806 -18.9109 -18.8582 -18.7829 -18.7607 -18.6426 -18.5905 -18.4860
   -18.3804 -18.2496 -18.1721 -18.1356 -18.0839 -17.9530 -17.7962 -17.7349
   -17.6307 -17.5260 -17.5021 -17.3711 -17.3591 -17.2255 -17.1903 -17.0672
   -16.9981 -16.6926 -16.3696 -16.3630 -16.2807 -16.1763 -16.1424 -16.0273
   -15.6999 -15.5762 -15.4961 -15.4450 -14.8141 -14.5737 -13.8730 -13.0984
   -13.0829 -12.7791 -12.6332 -12.0617 -11.9893 -11.9639 -11.8482 -11.7712
   -11.6584 -11.4750 -11.4041 -11.1670 -10.9130 -10.7163 -10.3399 -10.2725
   -10.1032  -9.9480  -9.7687  -9.5414  -9.3955  -8.6728  -8.6570  -8.2006
    -8.0904  -7.7175  -7.6030  -7.3693  -7.2451

          k = 0.0000-0.5774 0.0000 (190074 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4402 -33.3681 -33.1164 -33.0152
   -32.4801 -32.4601 -32.4545 -32.3091 -32.1303 -31.9883 -31.5093 -31.5050
   -31.4610 -31.2405 -30.5793 -30.5583 -30.5006 -30.4298 -30.2671 -30.2148
   -30.2037 -29.9275 -29.5900 -29.5243 -29.2967 -29.1406 -28.7998 -28.7791
   -28.6860 -28.4405 -27.9728 -27.9543 -27.9312 -27.9039 -27.8322 -27.2871
   -26.9684 -26.8053 -26.7083 -26.6133 -26.5742 -26.3900 -26.0898 -26.0569
   -25.9263 -25.9202 -25.7321 -25.2539 -24.7997 -24.7555 -24.7110 -24.6902
   -24.4985 -24.0877 -23.8158 -23.7691 -23.7614 -23.7080 -23.6526 -23.6081
   -23.4107 -23.1035 -23.0868 -22.8588 -22.6881 -22.5847 -22.5780 -22.4107
   -22.2249 -21.9008 -21.6968 -21.6520 -21.6431 -21.4876 -21.4240 -21.1773
   -21.0662 -21.0448 -21.0301 -21.0126 -20.9687 -20.9161 -20.7968 -20.7514
   -20.7153 -20.7045 -20.6884 -20.6463 -20.5823 -20.5241 -20.4456 -20.4078
   -20.2846 -20.1829 -20.1317 -19.9619 -19.9458 -19.9051 -19.8413 -19.8043
   -19.7558 -19.5299 -19.4873 -19.4299 -19.3663 -19.2497 -19.2072 -19.1772
   -19.0865 -19.0162 -18.9627 -18.7756 -18.7555 -18.7478 -18.6591 -18.3928
   -18.3521 -18.2350 -18.0168 -17.9345 -17.8302 -17.7523 -17.7213 -17.6951
   -17.6815 -17.5651 -17.5196 -17.4953 -17.4739 -17.4116 -17.2706 -17.1749
   -16.9648 -16.8324 -16.5135 -16.3717 -16.2897 -16.1482 -16.1458 -16.0473
   -15.6091 -15.4534 -15.2539 -15.0512 -14.9997 -14.9772 -13.9093 -13.1023
   -13.0738 -12.4314 -12.3600 -12.3204 -12.2407 -12.1983 -11.9522 -11.6847
   -11.6569 -11.5950 -11.3270 -10.8905 -10.8811 -10.8027 -10.5300  -9.9855
    -9.9485  -9.8951  -9.7205  -9.3148  -9.2907  -9.2671  -9.1443  -8.0682
    -7.8213  -7.8076  -7.7871  -7.2154  -7.1249

          k = 0.1667 0.2887 0.0000 (190025 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5135 -33.2205 -33.1513 -32.8960
   -32.8123 -32.5723 -32.4523 -32.1971 -31.9187 -31.8345 -31.6140 -31.4774
   -31.2828 -31.1919 -30.9836 -30.9477 -30.7254 -30.3574 -30.1626 -30.0457
   -29.9434 -29.7217 -29.6015 -29.4003 -29.2653 -28.8840 -28.8389 -28.7976
   -28.6571 -28.5639 -28.4558 -28.3069 -28.2948 -27.7317 -27.4082 -27.2151
   -27.0244 -26.7672 -26.6263 -26.4976 -26.4566 -26.3504 -26.2611 -26.0863
   -25.8718 -25.6243 -25.5221 -25.2753 -25.0698 -24.8270 -24.6316 -24.6266
   -24.5841 -24.5147 -24.2977 -24.2367 -23.9124 -23.6475 -23.2755 -23.1512
   -23.0760 -22.8731 -22.7997 -22.7791 -22.7180 -22.6244 -22.5202 -22.4460
   -22.2417 -21.9234 -21.8327 -21.8038 -21.6180 -21.5467 -21.4936 -21.3541
   -21.3191 -21.1954 -21.1505 -21.0398 -20.8860 -20.8173 -20.7778 -20.7585
   -20.7318 -20.6490 -20.5825 -20.4816 -20.4592 -20.3972 -20.3470 -20.3078
   -20.2388 -20.2062 -20.1394 -20.0543 -20.0088 -19.9986 -19.8516 -19.7853
   -19.7040 -19.6688 -19.6034 -19.4962 -19.3906 -19.2418 -19.2273 -19.0726
   -18.9826 -18.8880 -18.7990 -18.7551 -18.7186 -18.5813 -18.5135 -18.5050
   -18.4431 -18.2462 -18.2117 -18.1869 -18.1501 -18.0593 -17.9799 -17.6890
   -17.6325 -17.5065 -17.4856 -17.4383 -17.3242 -17.1862 -17.1162 -16.9593
   -16.7769 -16.6878 -16.5847 -16.4095 -16.2227 -16.1094 -15.9565 -15.9035
   -15.8883 -15.7917 -15.5798 -15.4900 -14.7635 -14.4472 -13.8471 -13.1100
   -13.0899 -12.8888 -12.7053 -12.0014 -11.9688 -11.8834 -11.7697 -11.6882
   -11.5896 -11.5385 -11.4238 -11.2269 -10.9277 -10.7555 -10.4183 -10.3238
   -10.1191  -9.9629  -9.8863  -9.6272  -8.8526  -8.7955  -8.6244  -8.2013
    -8.1229  -7.7805  -7.6879  -7.2935  -7.0870

          k = 0.1667 0.4811 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4508 -33.3321 -33.2019 -32.8917
   -32.6771 -32.4654 -32.3582 -32.2373 -32.1021 -31.9194 -31.8117 -31.5911
   -31.1899 -31.0347 -30.8546 -30.6650 -30.5060 -30.4452 -30.3000 -30.1128
   -29.9996 -29.8163 -29.7383 -29.5602 -29.3031 -29.1969 -28.9322 -28.7437
   -28.4353 -28.3521 -28.2399 -28.0858 -27.9140 -27.8614 -27.5956 -27.2988
   -27.0248 -26.9227 -26.7944 -26.5798 -26.4567 -26.3586 -26.2057 -26.0540
   -25.9465 -25.6641 -25.5181 -25.3755 -25.2060 -25.1094 -24.5647 -24.3444
   -24.1930 -24.0848 -23.9870 -23.9480 -23.8406 -23.6287 -23.4949 -23.4161
   -23.3624 -23.3225 -23.1382 -23.0363 -22.8838 -22.6023 -22.3753 -22.1854
   -22.0752 -21.9526 -21.8848 -21.7311 -21.5454 -21.4203 -21.3009 -21.2354
   -21.1362 -21.0814 -21.0501 -21.0118 -20.9539 -20.9235 -20.9121 -20.8041
   -20.7665 -20.7439 -20.6289 -20.5802 -20.5429 -20.4940 -20.4391 -20.4080
   -20.3111 -20.1728 -20.1182 -20.0127 -19.9192 -19.8362 -19.7867 -19.7125
   -19.6581 -19.5872 -19.5097 -19.4506 -19.3690 -19.3379 -19.3082 -19.1864
   -19.1397 -19.0549 -18.9517 -18.8800 -18.7737 -18.5505 -18.4443 -18.4074
   -18.3045 -18.2169 -18.0942 -17.9771 -17.9341 -17.8700 -17.7665 -17.7017
   -17.6816 -17.5986 -17.5697 -17.4446 -17.3808 -17.3095 -17.1889 -17.0889
   -16.9434 -16.8232 -16.6898 -16.4972 -16.4008 -16.1376 -15.9190 -15.8744
   -15.6634 -15.5251 -15.3351 -15.1673 -15.0154 -14.7875 -13.9040 -13.1020
   -13.0811 -12.6069 -12.3881 -12.2794 -12.2132 -11.9934 -11.9093 -11.8570
   -11.6670 -11.4117 -11.3070 -11.1550 -10.9149 -10.5688 -10.4703 -10.2855
   -10.0859  -9.7790  -9.6149  -9.4018  -9.2380  -9.1413  -8.7832  -8.5529
    -8.3174  -7.5317  -7.2381  -7.1899  -7.0540

          k = 0.3333 0.5774 0.0000 (189912 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.3902 -33.3789 -33.2643 -32.7369
   -32.7337 -32.6007 -32.0994 -32.0968 -32.0937 -32.0742 -32.0627 -31.6985
   -30.8286 -30.8261 -30.8251 -30.7944 -30.7654 -30.5362 -30.1820 -30.1651
   -29.9945 -29.6119 -29.6073 -29.6031 -29.5159 -29.5059 -29.0414 -28.3880
   -28.3785 -28.3175 -28.2036 -28.1530 -27.9340 -27.6449 -27.5885 -27.3613
   -27.1163 -27.0718 -26.9104 -26.6179 -26.6019 -26.3174 -25.8511 -25.8381
   -25.8337 -25.6868 -25.6420 -25.5973 -25.4322 -25.2655 -24.5487 -23.8552
   -23.8548 -23.8348 -23.8081 -23.7813 -23.7658 -23.7105 -23.6950 -23.6834
   -23.6052 -23.4435 -23.4384 -23.1745 -23.1410 -22.4471 -22.2937 -22.1448
   -22.1028 -21.6858 -21.6338 -21.6087 -21.5659 -21.5364 -21.5122 -21.3337
   -21.2970 -20.9713 -20.9659 -20.9619 -20.9233 -20.8658 -20.8409 -20.8301
   -20.7732 -20.7287 -20.7191 -20.6788 -20.6751 -20.6581 -20.3877 -20.2936
   -20.2190 -20.2137 -20.1602 -20.0905 -19.9275 -19.7647 -19.5654 -19.5601
   -19.5354 -19.5149 -19.4715 -19.4574 -19.4536 -19.4377 -19.4206 -19.3286
   -19.3001 -19.0723 -19.0013 -18.9870 -18.7074 -18.6228 -18.3446 -18.2692
   -18.0668 -18.0222 -18.0145 -18.0135 -17.9873 -17.9859 -17.8654 -17.7907
   -17.7158 -17.6851 -17.5049 -17.4413 -17.3802 -17.2961 -17.1733 -17.0377
   -16.8029 -16.7939 -16.7928 -16.7286 -16.6237 -16.1326 -15.7686 -15.7225
   -15.6094 -15.4399 -15.3760 -15.1864 -14.9904 -14.9194 -13.9122 -13.1072
   -13.0838 -12.4796 -12.4242 -12.4222 -12.0003 -11.9884 -11.9734 -11.9136
   -11.8241 -11.5466 -10.9261 -10.9189 -10.8752 -10.8169 -10.8004 -10.3800
    -9.7840  -9.7480  -9.6350  -9.0183  -9.0073  -9.0050  -8.9571  -8.9446
    -8.9077  -7.3185  -7.1500  -7.1433  -6.8435

          k =-0.1667 0.0962 0.0000 (190131 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5469 -33.1296 -33.0449 -32.9691
   -32.8291 -32.7609 -32.5627 -31.9730 -31.8760 -31.6263 -31.5797 -31.3925
   -31.3380 -31.2602 -31.2021 -31.0028 -30.7832 -30.6846 -30.3386 -29.6853
   -29.6328 -29.5684 -29.4247 -29.2366 -29.1709 -29.0340 -28.9611 -28.7722
   -28.7510 -28.7072 -28.6152 -28.4906 -28.4229 -27.7645 -27.1861 -27.1815
   -27.0642 -26.9811 -26.7357 -26.4165 -26.2091 -26.1482 -26.0243 -25.9042
   -25.8143 -25.6711 -25.4050 -25.2561 -25.2055 -25.0477 -24.9645 -24.9137
   -24.6103 -24.4919 -24.3720 -24.2030 -24.0334 -23.6434 -23.3388 -23.1880
   -22.7495 -22.7417 -22.6953 -22.5978 -22.5681 -22.4541 -22.2928 -22.2614
   -22.1616 -22.0775 -22.0524 -21.8986 -21.7607 -21.7403 -21.6217 -21.5979
   -21.4747 -21.3837 -21.1891 -20.9731 -20.9243 -20.6829 -20.6498 -20.6429
   -20.5849 -20.5590 -20.5536 -20.4853 -20.4648 -20.3659 -20.3188 -20.2368
   -20.2021 -20.1839 -20.1432 -20.1336 -20.0334 -20.0325 -19.9475 -19.9124
   -19.8304 -19.6571 -19.5479 -19.4001 -19.3213 -19.2111 -19.1950 -19.0429
   -18.9250 -18.8816 -18.7215 -18.7150 -18.5990 -18.5889 -18.5135 -18.5043
   -18.4532 -18.4443 -18.3019 -18.2894 -18.1836 -18.1286 -18.0261 -17.9866
   -17.8298 -17.5271 -17.5256 -17.3179 -17.2762 -17.0845 -16.7796 -16.7293
   -16.6679 -16.5130 -16.3373 -16.3127 -16.2285 -16.1682 -16.0964 -16.0165
   -15.9349 -15.9007 -15.8389 -15.8334 -14.6432 -14.1348 -13.7497 -13.2818
   -13.0718 -13.0261 -12.9354 -11.8603 -11.8280 -11.7261 -11.6882 -11.5998
   -11.5582 -11.4241 -11.3099 -11.1410 -11.0059 -10.8749 -10.7332 -10.6459
   -10.5774 -10.0849  -9.4744  -9.1548  -9.0935  -8.4833  -8.4157  -8.1672
    -8.0248  -8.0147  -7.5845  -7.4761  -7.3110

          k = 0.1667 0.0962 0.0000 (190131 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5470 -33.1288 -33.0442 -32.9716
   -32.8284 -32.7604 -32.5630 -31.9720 -31.8757 -31.6269 -31.5814 -31.3918
   -31.3368 -31.2608 -31.2021 -31.0037 -30.7830 -30.6842 -30.3386 -29.6831
   -29.6314 -29.5683 -29.4251 -29.2390 -29.1731 -29.0355 -28.9632 -28.7710
   -28.7497 -28.7044 -28.6132 -28.4919 -28.4240 -27.7653 -27.1863 -27.1812
   -27.0629 -26.9809 -26.7349 -26.4168 -26.2099 -26.1465 -26.0241 -25.9037
   -25.8153 -25.6735 -25.4076 -25.2580 -25.2068 -25.0452 -24.9635 -24.9111
   -24.6092 -24.4919 -24.3706 -24.2039 -24.0346 -23.6447 -23.3397 -23.1868
   -22.7469 -22.7402 -22.6928 -22.5976 -22.5671 -22.4530 -22.2958 -22.2665
   -22.1622 -22.0802 -22.0552 -21.8987 -21.7589 -21.7384 -21.6187 -21.5964
   -21.4770 -21.3842 -21.1889 -20.9730 -20.9252 -20.6827 -20.6484 -20.6409
   -20.5858 -20.5575 -20.5536 -20.4862 -20.4672 -20.3682 -20.3178 -20.2341
   -20.2050 -20.1828 -20.1425 -20.1308 -20.0351 -20.0309 -19.9465 -19.9121
   -19.8327 -19.6579 -19.5471 -19.4048 -19.3204 -19.2120 -19.1890 -19.0468
   -18.9262 -18.8828 -18.7190 -18.7145 -18.5988 -18.5846 -18.5159 -18.5037
   -18.4540 -18.4438 -18.3008 -18.2928 -18.1833 -18.1284 -18.0278 -17.9854
   -17.8285 -17.5272 -17.5260 -17.3177 -17.2771 -17.0842 -16.7780 -16.7287
   -16.6681 -16.5128 -16.3397 -16.3137 -16.2297 -16.1685 -16.0951 -16.0166
   -15.9352 -15.8990 -15.8396 -15.8325 -14.6433 -14.1345 -13.7500 -13.2801
   -13.0833 -13.0133 -12.9382 -11.8589 -11.8286 -11.7264 -11.6871 -11.6014
   -11.5583 -11.4270 -11.3087 -11.1424 -11.0043 -10.8748 -10.7318 -10.6456
   -10.5758 -10.0870  -9.4733  -9.1543  -9.0960  -8.4853  -8.4144  -8.1659
    -8.0229  -8.0165  -7.5862  -7.4715  -7.3111

          k =-0.3333 0.1925 0.0000 (190038 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4969 -33.2790 -33.0989 -33.0001
   -32.6678 -32.5792 -32.3855 -32.2390 -32.0980 -31.7623 -31.5745 -31.5113
   -31.3603 -31.2148 -30.9683 -30.8104 -30.5279 -30.4014 -30.1405 -30.0764
   -30.0135 -29.9148 -29.6762 -29.2790 -29.2350 -29.0437 -28.9043 -28.8023
   -28.5740 -28.4520 -28.3464 -28.2828 -28.2366 -27.7290 -27.4878 -27.2332
   -26.9503 -26.8336 -26.6858 -26.5437 -26.3851 -26.3135 -26.2135 -26.1714
   -25.9943 -25.8261 -25.4484 -25.0802 -25.0028 -24.9227 -24.7558 -24.6052
   -24.4045 -24.3046 -24.2815 -24.1486 -24.1273 -23.4834 -23.2752 -23.2325
   -23.0568 -23.0266 -22.9964 -22.8829 -22.8112 -22.5369 -22.3719 -22.3571
   -22.2203 -22.1742 -21.8955 -21.7717 -21.4990 -21.4240 -21.3518 -21.2721
   -21.2571 -21.1622 -21.1450 -21.1150 -20.9483 -20.8924 -20.8513 -20.7814
   -20.6791 -20.6372 -20.5748 -20.5020 -20.4394 -20.4124 -20.3611 -20.3410
   -20.2978 -20.1735 -20.1298 -20.0685 -20.0595 -19.9303 -19.8953 -19.8369
   -19.6421 -19.5938 -19.5923 -19.4805 -19.4190 -19.2756 -19.1262 -19.1163
   -18.9754 -18.9038 -18.8616 -18.7827 -18.7653 -18.6402 -18.5946 -18.4881
   -18.3788 -18.2514 -18.1737 -18.1355 -18.0836 -17.9525 -17.7948 -17.7370
   -17.6315 -17.5245 -17.5007 -17.3715 -17.3601 -17.2257 -17.1907 -17.0681
   -16.9963 -16.6933 -16.3713 -16.3618 -16.2806 -16.1748 -16.1409 -16.0265
   -15.6982 -15.5790 -15.4972 -15.4449 -14.8142 -14.5739 -13.8736 -13.1042
   -13.0750 -12.7826 -12.6313 -12.0623 -11.9894 -11.9647 -11.8430 -11.7716
   -11.6578 -11.4766 -11.4040 -11.1654 -10.9147 -10.7200 -10.3411 -10.2716
   -10.1046  -9.9505  -9.7628  -9.5425  -9.3929  -8.6707  -8.6599  -8.1950
    -8.0925  -7.7162  -7.6064  -7.3733  -7.2462

          k = 0.3333 0.1925 0.0000 (190038 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4972 -33.2780 -33.0983 -33.0023
   -32.6671 -32.5794 -32.3862 -32.2380 -32.0969 -31.7612 -31.5752 -31.5131
   -31.3604 -31.2176 -30.9667 -30.8094 -30.5279 -30.4025 -30.1385 -30.0759
   -30.0122 -29.9145 -29.6751 -29.2812 -29.2365 -29.0426 -28.9062 -28.8040
   -28.5750 -28.4551 -28.3452 -28.2821 -28.2328 -27.7286 -27.4869 -27.2323
   -26.9502 -26.8329 -26.6849 -26.5425 -26.3840 -26.3130 -26.2156 -26.1720
   -25.9970 -25.8283 -25.4494 -25.0791 -25.0050 -24.9241 -24.7534 -24.6055
   -24.4055 -24.3039 -24.2790 -24.1490 -24.1258 -23.4831 -23.2731 -23.2300
   -23.0564 -23.0259 -22.9958 -22.8828 -22.8120 -22.5368 -22.3757 -22.3602
   -22.2191 -22.1756 -21.8975 -21.7752 -21.4999 -21.4228 -21.3498 -21.2731
   -21.2562 -21.1605 -21.1435 -21.1158 -20.9486 -20.8897 -20.8504 -20.7780
   -20.6780 -20.6363 -20.5757 -20.5065 -20.4389 -20.4099 -20.3600 -20.3416
   -20.3024 -20.1751 -20.1295 -20.0703 -20.0586 -19.9284 -19.8952 -19.8358
   -19.6413 -19.5937 -19.5907 -19.4814 -19.4201 -19.2779 -19.1272 -19.1127
   -18.9783 -18.9114 -18.8585 -18.7815 -18.7625 -18.6426 -18.5927 -18.4854
   -18.3810 -18.2498 -18.1729 -18.1352 -18.0838 -17.9523 -17.7961 -17.7364
   -17.6307 -17.5253 -17.5012 -17.3715 -17.3602 -17.2249 -17.1901 -17.0674
   -16.9967 -16.6927 -16.3702 -16.3639 -16.2805 -16.1766 -16.1420 -16.0263
   -15.7000 -15.5764 -15.4966 -15.4446 -14.8144 -14.5736 -13.8730 -13.1001
   -13.0809 -12.7803 -12.6318 -12.0616 -11.9900 -11.9642 -11.8478 -11.7710
   -11.6580 -11.4745 -11.4046 -11.1667 -10.9132 -10.7170 -10.3404 -10.2719
   -10.1043  -9.9487  -9.7673  -9.5419  -9.3942  -8.6727  -8.6579  -8.1985
    -8.0906  -7.7172  -7.6031  -7.3712  -7.2458

          k = 0.5000-0.2887 0.0000 (190074 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4380 -33.3714 -33.1169 -33.0126
   -32.4797 -32.4621 -32.4528 -32.3103 -32.1301 -31.9918 -31.5067 -31.5023
   -31.4624 -31.2375 -30.5811 -30.5603 -30.5010 -30.4320 -30.2663 -30.2128
   -30.2049 -29.9286 -29.5914 -29.5272 -29.2940 -29.1388 -28.7960 -28.7764
   -28.6858 -28.4357 -27.9788 -27.9582 -27.9305 -27.9072 -27.8306 -27.2910
   -26.9680 -26.8046 -26.7067 -26.6124 -26.5770 -26.3899 -26.0884 -26.0532
   -25.9237 -25.9218 -25.7336 -25.2528 -24.7962 -24.7523 -24.7108 -24.6888
   -24.5015 -24.0868 -23.8173 -23.7719 -23.7639 -23.7118 -23.6557 -23.6110
   -23.4114 -23.1067 -23.0864 -22.8574 -22.6858 -22.5832 -22.5743 -22.4063
   -22.2219 -21.8999 -21.6912 -21.6553 -21.6404 -21.4915 -21.4211 -21.1783
   -21.0665 -21.0430 -21.0357 -21.0121 -20.9725 -20.9178 -20.8040 -20.7575
   -20.7180 -20.7032 -20.6882 -20.6450 -20.5816 -20.5179 -20.4398 -20.4050
   -20.2811 -20.1842 -20.1310 -19.9652 -19.9445 -19.9049 -19.8446 -19.8041
   -19.7560 -19.5320 -19.4926 -19.4261 -19.3634 -19.2508 -19.2057 -19.1767
   -19.0884 -19.0152 -18.9547 -18.7730 -18.7563 -18.7460 -18.6666 -18.3902
   -18.3538 -18.2366 -18.0203 -17.9368 -17.8316 -17.7460 -17.7240 -17.6962
   -17.6816 -17.5619 -17.5186 -17.4983 -17.4743 -17.4110 -17.2713 -17.1715
   -16.9658 -16.8326 -16.5167 -16.3706 -16.2887 -16.1461 -16.1443 -16.0467
   -15.6070 -15.4564 -15.2560 -15.0512 -14.9988 -14.9774 -13.9108 -13.0923
   -13.0827 -12.4320 -12.3584 -12.3226 -12.2413 -12.1988 -11.9447 -11.6833
   -11.6569 -11.5983 -11.3273 -10.8923 -10.8829 -10.8035 -10.5327  -9.9849
    -9.9429  -9.8978  -9.7196  -9.3190  -9.2920  -9.2622  -9.1426  -8.0632
    -7.8286  -7.8052  -7.7849  -7.2157  -7.1252

          k =-0.5000-0.2887 0.0000 (190074 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4395 -33.3691 -33.1163 -33.0146
   -32.4797 -32.4603 -32.4545 -32.3096 -32.1304 -31.9889 -31.5085 -31.5043

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   -31.4613 -31.2403 -30.5796 -30.5584 -30.5011 -30.4301 -30.2670 -30.2147
   -30.2037 -29.9278 -29.5909 -29.5242 -29.2961 -29.1399 -28.7993 -28.7785
   -28.6853 -28.4402 -27.9739 -27.9553 -27.9308 -27.9047 -27.8326 -27.2871
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

   -26.9681 -26.8053 -26.7088 -26.6125 -26.5740 -26.3908 -26.0895 -26.0562
   -25.9259 -25.9204 -25.7327 -25.2533 -24.7992 -24.7548 -24.7110 -24.6903
     stopping ...
   -24.4989 -24.0868 -23.8168 -23.7696 -23.7618 -23.7088 -23.6530 -23.6086
   -23.4114 -23.1043 -23.0867 -22.8583 -22.6883 -22.5844 -22.5768 -22.4094
   -22.2243 -21.9006 -21.6960 -21.6523 -21.6423 -21.4882 -21.4229 -21.1779
   -21.0671 -21.0432 -21.0315 -21.0145 -20.9708 -20.9140 -20.7989 -20.7527
   -20.7156 -20.7054 -20.6875 -20.6432 -20.5837 -20.5229 -20.4444 -20.4075
   -20.2830 -20.1835 -20.1324 -19.9638 -19.9456 -19.9042 -19.8410 -19.8042
   -19.7566 -19.5314 -19.4886 -19.4299 -19.3653 -19.2493 -19.2067 -19.1769
   -19.0847 -19.0136 -18.9626 -18.7750 -18.7570 -18.7472 -18.6622 -18.3934
   -18.3512 -18.2350 -18.0174 -17.9361 -17.8295 -17.7507 -17.7215 -17.6970
   -17.6812 -17.5639 -17.5198 -17.4974 -17.4737 -17.4115 -17.2696 -17.1724
   -16.9648 -16.8327 -16.5144 -16.3727 -16.2893 -16.1483 -16.1457 -16.0460
   -15.6092 -15.4536 -15.2543 -15.0506 -15.0001 -14.9774 -13.9096 -13.1010

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
   -13.0748 -12.4319 -12.3586 -12.3208 -12.2411 -12.1984 -11.9525 -11.6852
   -11.6566 -11.5936 -11.3264 -10.8911 -10.8814 -10.8038 -10.5314  -9.9853
    -9.9462  -9.8961  -9.7196  -9.3163  -9.2907  -9.2662  -9.1444  -8.0667
    -7.8215  -7.8077  -7.7859  -7.2158  -7.1252
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


          k =-0.1667 0.2887 0.0000 (190025 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5133 -33.2221 -33.1499 -32.8969
     stopping ...
   -32.8103 -32.5740 -32.4511 -32.1990 -31.9188 -31.8329 -31.6153 -31.4760
   -31.2834 -31.1911 -30.9837 -30.9473 -30.7243 -30.3593 -30.1617 -30.0482
   -29.9455 -29.7216 -29.6004 -29.3996 -29.2620 -28.8853 -28.8368 -28.7978
   -28.6566 -28.5649 -28.4563 -28.3070 -28.2953 -27.7307 -27.4106 -27.2145
   -27.0231 -26.7685 -26.6274 -26.4999 -26.4582 -26.3512 -26.2610 -26.0816
   -25.8701 -25.6226 -25.5201 -25.2744 -25.0692 -24.8291 -24.6331 -24.6263
   -24.5861 -24.5161 -24.2972 -24.2381 -23.9110 -23.6449 -23.2748 -23.1539
   -23.0781 -22.8717 -22.7996 -22.7790 -22.7210 -22.6265 -22.5197 -22.4451
   -22.2400 -21.9216 -21.8297 -21.8010 -21.6156 -21.5452 -21.4935 -21.3549
   -21.3226 -21.1988 -21.1510 -21.0419 -20.8843 -20.8223 -20.7766 -20.7588
   -20.7305 -20.6472 -20.5813 -20.4798 -20.4605 -20.3975 -20.3458 -20.3061

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
   -20.2434 -20.2046 -20.1412 -20.0576 -20.0084 -20.0016 -19.8500 -19.7829
   -19.7006 -19.6673 -19.6059 -19.4932 -19.3929 -19.2414 -19.2273 -19.0709
   -18.9800 -18.8892 -18.7956 -18.7622 -18.7184 -18.5853 -18.5132 -18.5049
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
   -18.4401 -18.2460 -18.2117 -18.1864 -18.1500 -18.0580 -17.9819 -17.6886
   -17.6346 -17.5052 -17.4862 -17.4372 -17.3236 -17.1879 -17.1169 -16.9599
   -16.7766 -16.6866 -16.5850 -16.4077 -16.2241 -16.1089 -15.9538 -15.9038
   -15.8883 -15.7931 -15.5801 -15.4906 -14.7635 -14.4479 -13.8464 -13.1215
   -13.0753 -12.8937 -12.7039 -12.0017 -11.9678 -11.8845 -11.7688 -11.6881
   -11.5883 -11.5383 -11.4249 -11.2245 -10.9278 -10.7580 -10.4199 -10.3267
   -10.1199  -9.9588  -9.8868  -9.6262  -8.8501  -8.7953  -8.6232  -8.2024
    -8.1254  -7.7790  -7.6911  -7.2932  -7.0851

          k = 0.3333-0.0000 0.0000 (190025 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.5133 -33.2228 -33.1492 -32.8970
   -32.8097 -32.5747 -32.4508 -32.1993 -31.9187 -31.8327 -31.6155 -31.4759
   -31.2833 -31.1908 -30.9836 -30.9470 -30.7245 -30.3597 -30.1619 -30.0489
   -29.9457 -29.7213 -29.6000 -29.3988 -29.2622 -28.8856 -28.8367 -28.7973
   -28.6568 -28.5649 -28.4560 -28.3064 -28.2961 -27.7312 -27.4113 -27.2140
   -27.0227 -26.7687 -26.6277 -26.5007 -26.4583 -26.3513 -26.2604 -26.0815
   -25.8696 -25.6222 -25.5197 -25.2738 -25.0692 -24.8292 -24.6324 -24.6270
   -24.5867 -24.5167 -24.2976 -24.2381 -23.9109 -23.6440 -23.2742 -23.1546
   -23.0789 -22.8718 -22.7991 -22.7791 -22.7220 -22.6271 -22.5199 -22.4444
   -22.2396 -21.9209 -21.8288 -21.8006 -21.6147 -21.5444 -21.4940 -21.3552
   -21.3235 -21.1993 -21.1511 -21.0420 -20.8838 -20.8240 -20.7771 -20.7582
   -20.7302 -20.6467 -20.5808 -20.4788 -20.4607 -20.3976 -20.3457 -20.3054
   -20.2447 -20.2044 -20.1423 -20.0592 -20.0100 -20.0002 -19.8512 -19.7827
   -19.6984 -19.6657 -19.6066 -19.4925 -19.3922 -19.2415 -19.2270 -19.0727
   -18.9794 -18.8882 -18.7945 -18.7610 -18.7200 -18.5868 -18.5142 -18.5040
   -18.4403 -18.2456 -18.2129 -18.1860 -18.1504 -18.0576 -17.9819 -17.6884
   -17.6343 -17.5047 -17.4868 -17.4378 -17.3233 -17.1874 -17.1166 -16.9600
   -16.7768 -16.6864 -16.5843 -16.4078 -16.2245 -16.1099 -15.9532 -15.9040
   -15.8883 -15.7926 -15.5796 -15.4912 -14.7637 -14.4480 -13.8458 -13.1247
   -13.0728 -12.8943 -12.7029 -12.0016 -11.9679 -11.8833 -11.7698 -11.6880
   -11.5898 -11.5377 -11.4250 -11.2242 -10.9270 -10.7575 -10.4206 -10.3277
   -10.1200  -9.9579  -9.8878  -9.6265  -8.8483  -8.7939  -8.6232  -8.2029
    -8.1270  -7.7779  -7.6935  -7.2932  -7.0829

          k =-0.1667 0.4811 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4505 -33.3328 -33.2014 -32.8920
   -32.6758 -32.4655 -32.3600 -32.2376 -32.1003 -31.9204 -31.8114 -31.5907
   -31.1904 -31.0349 -30.8526 -30.6637 -30.5068 -30.4469 -30.3015 -30.1120
   -30.0013 -29.8154 -29.7377 -29.5596 -29.3032 -29.1961 -28.9325 -28.7439
   -28.4364 -28.3503 -28.2385 -28.0845 -27.9172 -27.8626 -27.5960 -27.2962
   -27.0257 -26.9232 -26.7951 -26.5798 -26.4584 -26.3595 -26.2041 -26.0534
   -25.9455 -25.6626 -25.5174 -25.3752 -25.2065 -25.1100 -24.5643 -24.3465
   -24.1933 -24.0835 -23.9861 -23.9487 -23.8423 -23.6305 -23.4950 -23.4145
   -23.3617 -23.3209 -23.1373 -23.0385 -22.8842 -22.6022 -22.3769 -22.1864
   -22.0739 -21.9501 -21.8845 -21.7321 -21.5439 -21.4152 -21.3016 -21.2347
   -21.1370 -21.0861 -21.0513 -21.0118 -20.9548 -20.9252 -20.9126 -20.8041
   -20.7681 -20.7396 -20.6295 -20.5796 -20.5411 -20.4940 -20.4399 -20.4090
   -20.3116 -20.1732 -20.1152 -20.0146 -19.9187 -19.8362 -19.7886 -19.7123
   -19.6586 -19.5869 -19.5063 -19.4533 -19.3655 -19.3381 -19.3091 -19.1865
   -19.1357 -19.0575 -18.9526 -18.8810 -18.7754 -18.5495 -18.4433 -18.4070
   -18.3057 -18.2164 -18.0938 -17.9779 -17.9329 -17.8718 -17.7663 -17.7004
   -17.6821 -17.5984 -17.5701 -17.4453 -17.3816 -17.3088 -17.1887 -17.0899
   -16.9425 -16.8228 -16.6898 -16.4968 -16.4013 -16.1376 -15.9182 -15.8747
   -15.6634 -15.5256 -15.3341 -15.1676 -15.0163 -14.7876 -13.9037 -13.1043
   -13.0784 -12.6092 -12.3885 -12.2773 -12.2121 -11.9927 -11.9100 -11.8580
   -11.6672 -11.4125 -11.3040 -11.1566 -10.9145 -10.5702 -10.4702 -10.2865
   -10.0849  -9.7811  -9.6150  -9.3995  -9.2365  -9.1403  -8.7849  -8.5516
    -8.3191  -7.5320  -7.2380  -7.1893  -7.0538

          k =-0.3333 0.3849 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4498 -33.3344 -33.2008 -32.8908
   -32.6764 -32.4660 -32.3592 -32.2369 -32.1033 -31.9215 -31.8094 -31.5905
   -31.1875 -31.0338 -30.8552 -30.6648 -30.5064 -30.4472 -30.3018 -30.1126
   -30.0011 -29.8166 -29.7371 -29.5601 -29.3048 -29.1945 -28.9306 -28.7410
   -28.4331 -28.3519 -28.2385 -28.0884 -27.9178 -27.8626 -27.5965 -27.2985
   -27.0260 -26.9231 -26.7947 -26.5801 -26.4569 -26.3582 -26.2042 -26.0542
   -25.9457 -25.6616 -25.5186 -25.3732 -25.2051 -25.1099 -24.5647 -24.3434
   -24.1931 -24.0847 -23.9892 -23.9489 -23.8423 -23.6321 -23.4956 -23.4155
   -23.3653 -23.3237 -23.1369 -23.0370 -22.8805 -22.6014 -22.3755 -22.1830
   -22.0741 -21.9495 -21.8838 -21.7297 -21.5455 -21.4199 -21.2980 -21.2369
   -21.1374 -21.0826 -21.0503 -21.0131 -20.9559 -20.9266 -20.9132 -20.8062
   -20.7682 -20.7443 -20.6307 -20.5782 -20.5422 -20.4903 -20.4409 -20.4070
   -20.3093 -20.1731 -20.1151 -20.0114 -19.9195 -19.8373 -19.7890 -19.7141
   -19.6610 -19.5875 -19.5092 -19.4466 -19.3661 -19.3395 -19.3102 -19.1849
   -19.1345 -19.0563 -18.9505 -18.8823 -18.7765 -18.5470 -18.4446 -18.4074
   -18.3055 -18.2187 -18.0934 -17.9789 -17.9343 -17.8723 -17.7657 -17.7017
   -17.6801 -17.5980 -17.5694 -17.4472 -17.3805 -17.3085 -17.1887 -17.0894
   -16.9429 -16.8226 -16.6901 -16.4983 -16.3999 -16.1373 -15.9170 -15.8731
   -15.6641 -15.5260 -15.3355 -15.1680 -15.0157 -14.7876 -13.9045 -13.1004
   -13.0816 -12.6092 -12.3882 -12.2789 -12.2120 -11.9925 -11.9080 -11.8573
   -11.6651 -11.4126 -11.3077 -11.1564 -10.9158 -10.5689 -10.4707 -10.2880
   -10.0847  -9.7813  -9.6128  -9.3986  -9.2392  -9.1384  -8.7846  -8.5526
    -8.3174  -7.5308  -7.2383  -7.1901  -7.0539

          k = 0.5000 0.0962 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4502 -33.3336 -33.2010 -32.8918
   -32.6755 -32.4658 -32.3605 -32.2375 -32.1005 -31.9209 -31.8108 -31.5906
   -31.1898 -31.0347 -30.8526 -30.6635 -30.5072 -30.4476 -30.3018 -30.1121
   -30.0015 -29.8156 -29.7370 -29.5597 -29.3032 -29.1958 -28.9323 -28.7433
   -28.4358 -28.3497 -28.2386 -28.0853 -27.9178 -27.8638 -27.5960 -27.2961
   -27.0255 -26.9232 -26.7948 -26.5799 -26.4586 -26.3598 -26.2040 -26.0535
   -25.9451 -25.6623 -25.5174 -25.3746 -25.2062 -25.1104 -24.5640 -24.3465
   -24.1935 -24.0836 -23.9863 -23.9484 -23.8428 -23.6313 -23.4953 -23.4142
   -23.3624 -23.3210 -23.1373 -23.0389 -22.8835 -22.6018 -22.3772 -22.1864
   -22.0733 -21.9489 -21.8843 -21.7318 -21.5438 -21.4148 -21.3011 -21.2348
   -21.1373 -21.0868 -21.0517 -21.0125 -20.9558 -20.9260 -20.9122 -20.8041
   -20.7681 -20.7399 -20.6300 -20.5789 -20.5407 -20.4930 -20.4409 -20.4088
   -20.3108 -20.1734 -20.1160 -20.0140 -19.9198 -19.8365 -19.7877 -19.7121
   -19.6606 -19.5871 -19.5060 -19.4522 -19.3647 -19.3404 -19.3075 -19.1853
   -19.1348 -19.0574 -18.9517 -18.8819 -18.7756 -18.5502 -18.4434 -18.4072
   -18.3059 -18.2167 -18.0935 -17.9785 -17.9322 -17.8727 -17.7667 -17.7004
   -17.6829 -17.5979 -17.5698 -17.4454 -17.3812 -17.3078 -17.1881 -17.0902
   -16.9425 -16.8227 -16.6900 -16.4969 -16.4012 -16.1384 -15.9179 -15.8740
   -15.6638 -15.5254 -15.3340 -15.1679 -15.0166 -14.7875 -13.9036 -13.1048
   -13.0782 -12.6091 -12.3875 -12.2778 -12.2122 -11.9934 -11.9096 -11.8580
   -11.6662 -11.4131 -11.3037 -11.1568 -10.9149 -10.5699 -10.4703 -10.2871
   -10.0849  -9.7825  -9.6141  -9.3991  -9.2367  -9.1388  -8.7858  -8.5506
    -8.3194  -7.5315  -7.2384  -7.1888  -7.0530

          k =-0.3333-0.3849 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4505 -33.3327 -33.2016 -32.8914
   -32.6772 -32.4654 -32.3580 -32.2373 -32.1028 -31.9197 -31.8109 -31.5911
   -31.1891 -31.0347 -30.8551 -30.6652 -30.5061 -30.4452 -30.2999 -30.1131
   -29.9997 -29.8165 -29.7380 -29.5605 -29.3033 -29.1964 -28.9318 -28.7431
   -28.4345 -28.3524 -28.2406 -28.0864 -27.9142 -27.8614 -27.5960 -27.2989
   -27.0247 -26.9228 -26.7940 -26.5801 -26.4565 -26.3582 -26.2059 -26.0543
   -25.9465 -25.6638 -25.5181 -25.3752 -25.2055 -25.1098 -24.5645 -24.3439
   -24.1931 -24.0853 -23.9874 -23.9476 -23.8407 -23.6291 -23.4951 -23.4164
   -23.3631 -23.3231 -23.1382 -23.0361 -22.8827 -22.6021 -22.3751 -22.1846
   -22.0754 -21.9524 -21.8845 -21.7305 -21.5457 -21.4214 -21.2994 -21.2361
   -21.1365 -21.0805 -21.0504 -21.0127 -20.9543 -20.9242 -20.9114 -20.8041
   -20.7658 -20.7452 -20.6292 -20.5798 -20.5434 -20.4931 -20.4396 -20.4072
   -20.3105 -20.1736 -20.1178 -20.0124 -19.9193 -19.8354 -19.7867 -19.7132
   -19.6596 -19.5882 -19.5092 -19.4490 -19.3694 -19.3381 -19.3093 -19.1844
   -19.1392 -19.0539 -18.9514 -18.8807 -18.7741 -18.5504 -18.4449 -18.4082
   -18.3035 -18.2174 -18.0938 -17.9774 -17.9346 -17.8708 -17.7648 -17.7025
   -17.6818 -17.5983 -17.5697 -17.4460 -17.3810 -17.3077 -17.1882 -17.0889
   -16.9434 -16.8232 -16.6902 -16.4979 -16.4002 -16.1381 -15.9190 -15.8735
   -15.6637 -15.5253 -15.3352 -15.1673 -15.0155 -14.7875 -13.9042 -13.1012
   -13.0817 -12.6069 -12.3880 -12.2797 -12.2130 -11.9940 -11.9095 -11.8566
   -11.6661 -11.4116 -11.3069 -11.1555 -10.9155 -10.5687 -10.4710 -10.2854
   -10.0855  -9.7795  -9.6135  -9.4019  -9.2392  -9.1404  -8.7837  -8.5533
    -8.3163  -7.5305  -7.2384  -7.1904  -7.0538

          k = 0.5000-0.0962 0.0000 (190003 PWs)   bands (ev):

  -119.3081 -79.7637 -79.7271 -79.7066 -33.4497 -33.3347 -33.2006 -32.8908
   -32.6760 -32.4662 -32.3599 -32.2368 -32.1028 -31.9216 -31.8094 -31.5905
   -31.1876 -31.0336 -30.8547 -30.6644 -30.5068 -30.4480 -30.3021 -30.1125
   -30.0011 -29.8166 -29.7367 -29.5599 -29.3046 -29.1947 -28.9309 -28.7410
   -28.4333 -28.3510 -28.2380 -28.0885 -27.9183 -27.8639 -27.5961 -27.2983
   -27.0259 -26.9231 -26.7948 -26.5799 -26.4573 -26.3588 -26.2039 -26.0540
   -25.9452 -25.6615 -25.5186 -25.3728 -25.2053 -25.1100 -24.5646 -24.3438
   -24.1934 -24.0843 -23.9890 -23.9490 -23.8428 -23.6324 -23.4957 -23.4149
   -23.3652 -23.3232 -23.1368 -23.0376 -22.8808 -22.6012 -22.3760 -22.1838
   -22.0733 -21.9485 -21.8838 -21.7300 -21.5451 -21.4184 -21.2989 -21.2362
   -21.1373 -21.0842 -21.0504 -21.0129 -20.9564 -20.9267 -20.9134 -20.8062
   -20.7690 -20.7433 -20.6309 -20.5778 -20.5414 -20.4902 -20.4413 -20.4076
   -20.3091 -20.1725 -20.1162 -20.0111 -19.9204 -19.8382 -19.7881 -19.7133
   -19.6614 -19.5868 -19.5093 -19.4471 -19.3650 -19.3410 -19.3078 -19.1859
   -19.1343 -19.0570 -18.9500 -18.8826 -18.7762 -18.5478 -18.4441 -18.4068
   -18.3067 -18.2185 -18.0935 -17.9791 -17.9330 -17.8725 -17.7677 -17.7011
   -17.6806 -17.5976 -17.5691 -17.4459 -17.3798 -17.3093 -17.1887 -17.0897
   -16.9430 -16.8225 -16.6899 -16.4977 -16.4004 -16.1377 -15.9168 -15.8733
   -15.6642 -15.5256 -15.3353 -15.1683 -15.0160 -14.7875 -13.9042 -13.1018
   -13.0807 -12.6090 -12.3873 -12.2791 -12.2124 -11.9925 -11.9073 -11.8578
   -11.6650 -11.4134 -11.3075 -11.1562 -10.9156 -10.5687 -10.4701 -10.2887
   -10.0851  -9.7822  -9.6132  -9.3981  -9.2381  -9.1378  -8.7850  -8.5513
    -8.3188  -7.5315  -7.2383  -7.1891  -7.0534

     the Fermi energy is   -14.1222 ev

     WARNING: integrated charge=   294.76903202, expected=   302.00000000

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine electrons (1):
     charge is wrong
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...


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