[Pw_forum] Berry Phase calculation - THE INFLUENCE OF THE ATOMIC MODEL

Francesco Pelizza francesco.pelizza at strath.ac.uk
Mon Sep 7 17:00:59 CEST 2015


Hi dear Users,

I am experiencing the event where the total polarization of the material 
I am studying (PVDF), do not always give the same outcome if I change 
the number of atoms, switching from the normal cell to a super cell 
containing more atoms than the minimum.

Is always the same with the same atomic model, but is not if I change 
the model !!

Here attached you can find the input file and output file of the two 
atomistic models. The first is made with 12 atoms, the second with 24, 
but is always PVDF in the same crystal phase, the Beta one.

in the 12 atoms model I have  a result of  0.5231 C/M^2
in the 24 atoms model I have  a result of -0.1683 C/M^2


Actually, I am not fully sure if I get wrong with the berry phase 
calculation settings, or I am ignoring some important aspects of the 
software and or the calculation that justify this, and I have to learn 
how to interpret the results?

I tested QE on my machine with pervoskites and nothing goes wrong, the 
results of the essential atomic models fully agree with literature.

Can you give me a hand in understanding why this is happening?

Thank you very much to anyone !!!

Francesco Pelizza

PhD student, Starthclyde, Glasgow, Scotland


-------------- next part --------------
&control
prefix='bpvdf', calculation='nscf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE', outdir='/home/francesco/Z_temp/grgsrgvvsdv', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',   lberry= .true., gdir= 2, nppstr= 7,
/
&system    
ibrav= 8, celldm(1)= 16.913826200, celldm(2)= 0.558410881, celldm(3)= 0.577919715, nat= 24, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120, 
/
&electrons

/




ATOMIC_SPECIES
F  18.9984032 	F.pbe-n-rrkjus_psl.0.1.UPF
C  12.0107  	C.pbe-rrkjus.UPF
H  1.00794  	H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C        0.000000000   0.552858103   0.000000000
C        0.500000000   0.052857646   0.000000000
C        0.000000000   0.387509246   0.250000002
C        0.500000000   0.887509005   0.249999987
F        0.123609249   0.722148412   0.000000000
F        0.876390751   0.722148412   0.000000000
F        0.623609300   0.222147919   0.000000000
F        0.376390700   0.222147919   0.000000000
H        0.098872510   0.257668524   0.250000061
H        0.901127490   0.257668524   0.250000061
H        0.401127455   0.757668244   0.249999935
H        0.598872545   0.757668244   0.249999935
C        0.000000000   0.552858000   0.500000000
C        0.500000000   0.052857665   0.500000000
C        0.000000000   0.387509246   0.749999998
C        0.500000000   0.887509005   0.750000013
F        0.123609299   0.722148182   0.500000000
F        0.876390701   0.722148182   0.500000000
F        0.623609278   0.222147994   0.500000000
F        0.376390722   0.222147994   0.500000000
H        0.098872510   0.257668524   0.749999939
H        0.901127490   0.257668524   0.749999939
H        0.401127455   0.757668244   0.750000065
H        0.598872545   0.757668244   0.750000065
K_POINTS automatic
2 7 3 0 0 0
-------------- next part --------------

     Program PWSCF v.5.1 starts on 24Apr2015 at 12:13:51 

     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

     Serial version
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Atomic positions and unit cell read from directory:
     /home/francesco/Z_temp/grgsrgvvsdv/bpvdf.save/

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
     Found symmetry operation: I + ( -0.5000  0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10185    4061   1185               596625   151027   23771



     bravais-lattice index     =            8
     lattice parameter (alat)  =      16.9138  a.u.
     unit-cell volume          =    1561.5179 (a.u.)^3
     number of atoms/cell      =           24
     number of atomic types    =            3
     number of electrons       =        96.00
     number of Kohn-Sham states=          120
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     800.0000  Ry
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)

     celldm(1)=  16.913826  celldm(2)=   0.558411  celldm(3)=   0.577920
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.558411   0.000000 )  
               a(3) = (   0.000000   0.000000   0.577920 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.790796  0.000000 )  
               b(3) = (  0.000000  0.000000  1.730344 )  


     PseudoPot. # 1 for  F read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 04c7599644978b7d0345d67c6032d20f
     Pseudo is Ultrasoft + core correction, Zval =  7.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1105 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for H  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        F              7.00    18.99840      F( 1.00)
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.3087220   0.0000000  )
         2           C   tau(   2) = (   0.5000000   0.0295163   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.2163894   0.1444799  )
         4           C   tau(   4) = (   0.5000000   0.4955947   0.1444799  )
         5           F   tau(   5) = (   0.1236092   0.4032555   0.0000000  )
         6           F   tau(   6) = (   0.8763908   0.4032555   0.0000000  )
         7           F   tau(   7) = (   0.6236093   0.1240498   0.0000000  )
         8           F   tau(   8) = (   0.3763907   0.1240498   0.0000000  )
         9           H   tau(   9) = (   0.0988725   0.1438849   0.1444800  )
        10           H   tau(  10) = (   0.9011275   0.1438849   0.1444800  )
        11           H   tau(  11) = (   0.4011275   0.4230902   0.1444799  )
        12           H   tau(  12) = (   0.5988725   0.4230902   0.1444799  )
        13           C   tau(  13) = (   0.0000000   0.3087219   0.2889599  )
        14           C   tau(  14) = (   0.5000000   0.0295163   0.2889599  )
        15           C   tau(  15) = (   0.0000000   0.2163894   0.4334398  )
        16           C   tau(  16) = (   0.5000000   0.4955947   0.4334398  )
        17           F   tau(  17) = (   0.1236093   0.4032554   0.2889599  )
        18           F   tau(  18) = (   0.8763907   0.4032554   0.2889599  )
        19           F   tau(  19) = (   0.6236093   0.1240499   0.2889599  )
        20           F   tau(  20) = (   0.3763907   0.1240499   0.2889599  )
        21           H   tau(  21) = (   0.0988725   0.1438849   0.4334398  )
        22           H   tau(  22) = (   0.9011275   0.1438849   0.4334398  )
        23           H   tau(  23) = (   0.4011275   0.4230902   0.4334398  )
        24           H   tau(  24) = (   0.5988725   0.4230902   0.4334398  )

     number of k points=    28
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0476190
        k(    2) = (   0.0000000   0.2984660   0.0000000), wk =   0.0476190
        k(    3) = (   0.0000000   0.5969320   0.0000000), wk =   0.0476190
        k(    4) = (   0.0000000   0.8953980   0.0000000), wk =   0.0476190
        k(    5) = (   0.0000000   1.1938640   0.0000000), wk =   0.0476190
        k(    6) = (   0.0000000   1.4923300   0.0000000), wk =   0.0476190
        k(    7) = (   0.0000000   1.7907961   0.0000000), wk =   0.0476190
        k(    8) = (   0.0000000   0.0000000   0.5767814), wk =   0.0952381
        k(    9) = (   0.0000000   0.2984660   0.5767814), wk =   0.0952381
        k(   10) = (   0.0000000   0.5969320   0.5767814), wk =   0.0952381
        k(   11) = (   0.0000000   0.8953980   0.5767814), wk =   0.0952381
        k(   12) = (   0.0000000   1.1938640   0.5767814), wk =   0.0952381
        k(   13) = (   0.0000000   1.4923300   0.5767814), wk =   0.0952381
        k(   14) = (   0.0000000   1.7907961   0.5767814), wk =   0.0952381
        k(   15) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0476190
        k(   16) = (  -0.5000000   0.2984660   0.0000000), wk =   0.0476190
        k(   17) = (  -0.5000000   0.5969320   0.0000000), wk =   0.0476190
        k(   18) = (  -0.5000000   0.8953980   0.0000000), wk =   0.0476190
        k(   19) = (  -0.5000000   1.1938640   0.0000000), wk =   0.0476190
        k(   20) = (  -0.5000000   1.4923300   0.0000000), wk =   0.0476190
        k(   21) = (  -0.5000000   1.7907961   0.0000000), wk =   0.0476190
        k(   22) = (  -0.5000000   0.0000000   0.5767814), wk =   0.0952381
        k(   23) = (  -0.5000000   0.2984660   0.5767814), wk =   0.0952381
        k(   24) = (  -0.5000000   0.5969320   0.5767814), wk =   0.0952381
        k(   25) = (  -0.5000000   0.8953980   0.5767814), wk =   0.0952381
        k(   26) = (  -0.5000000   1.1938640   0.5767814), wk =   0.0952381
        k(   27) = (  -0.5000000   1.4923300   0.5767814), wk =   0.0952381
        k(   28) = (  -0.5000000   1.7907961   0.5767814), wk =   0.0952381

     Dense  grid:   596625 G-vectors     FFT dimensions: ( 160,  90,  90)

     Smooth grid:   151027 G-vectors     FFT dimensions: ( 100,  54,  60)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        34.60 Mb     (   18896,  120)
        NL pseudopotentials            41.52 Mb     (   18896,  144)
        Each V/rho on FFT grid         19.78 Mb     ( 1296000)
        Each G-vector array             4.55 Mb     (  596625)
        G-vector shells                 0.59 Mb     (   77940)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       138.40 Mb     (   18896,  480)
        Each subspace H/S matrix        3.52 Mb     (     480,  480)
        Each <psi_i|beta_j> matrix      0.26 Mb     (     144,  120)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     The potential is recalculated from file :
     /home/francesco/Z_temp/grgsrgvvsdv/bpvdf.save/charge-density.dat

     Starting wfc are   72 randomized atomic wfcs +   48 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  1.04E-09,  avg # of iterations = 16.5

     total cpu time spent up to now is     3206.5 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 ( 18857 PWs)   bands (ev):

   -24.5214 -24.4959 -24.0167 -23.9986 -22.9516 -22.9167 -22.6098 -22.5848
   -13.8358 -13.7588 -11.3046 -11.2633 -10.2642 -10.2184  -8.6780  -8.2969
    -7.0545  -6.7822  -6.5004  -6.3026  -6.0884  -6.0349  -5.7677  -5.6469
    -4.8134  -4.5662  -4.4271  -4.2050  -4.1991  -4.1823  -4.0997  -3.3664
    -2.9903  -2.8539  -2.4752  -2.4409  -2.2230  -2.2101  -2.2061  -2.1507
    -2.1010  -2.0523  -2.0480  -1.8464  -1.8251  -1.8097  -0.0578  -0.0477
     5.8140   7.3571   7.5879   8.2965   8.4685   8.6396   8.7349   8.8592
     9.4183   9.4190   9.6062   9.9973  10.6817  10.7709  11.0699  11.1181
    11.4270  11.4709  11.5210  12.1638  12.3243  12.3693  12.4296  12.8140
    13.3156  13.4006  13.8742  14.0270  14.2581  14.8923  15.3987  15.5384
    15.5786  16.2140  16.5271  17.2591  17.3257  17.5738  17.6185  17.9094
    18.0010  18.2912  18.7823  19.2097  19.3179  20.1726  20.1835  20.2366
    20.8442  20.8606  21.2067  21.4088  21.7106  21.8895  21.9347  22.2050
    22.5792  23.0317  23.1192  23.1524  23.4362  23.5708  23.7097  23.7516
    24.1155  24.2141  24.3805  24.8270  24.9462  25.6044  25.8098  26.0227

          k = 0.0000 0.2985 0.0000 ( 18855 PWs)   bands (ev):

   -24.5190 -24.4969 -24.0153 -23.9996 -22.9490 -22.9188 -22.6081 -22.5864
   -13.8473 -13.7811 -11.2941 -11.2581 -10.2688 -10.2292  -8.6269  -8.2932
    -7.0712  -6.8437  -6.4888  -6.3174  -6.0882  -6.0418  -5.8110  -5.7092
    -4.7227  -4.4871  -4.3886  -4.1964  -4.1819  -4.1078  -4.0977  -3.3921
    -2.9541  -2.8346  -2.4961  -2.3696  -2.3169  -2.2702  -2.2105  -2.2074
    -2.1556  -2.0774  -1.9662  -1.8449  -1.8264  -1.7617  -0.0609  -0.0521
     5.9912   7.3342   7.7008   8.0732   8.1149   8.3314   8.6825   8.8130
     9.1647   9.3764   9.9636  10.3025  10.7951  10.9284  11.0375  11.2338
    11.3820  11.5583  11.9889  12.2893  12.3547  12.3777  12.4301  12.8332
    13.1610  13.3466  13.9148  14.1117  14.4169  14.5136  15.4418  15.4633
    15.4898  15.9352  16.5862  16.9407  16.9965  17.2554  17.5531  17.8065
    18.3977  18.6240  18.6919  19.0252  19.6008  19.6226  19.8761  20.8838
    21.0033  21.0658  21.2552  21.5126  21.5339  21.6940  21.7344  22.3110
    22.6847  22.7476  22.8997  22.9540  23.2442  23.7178  24.0216  24.0408
    24.1185  24.4417  24.6270  24.7566  24.8949  25.0249  25.8076  25.8387

          k = 0.0000 0.5969 0.0000 ( 18843 PWs)   bands (ev):

   -24.5128 -24.5000 -24.0115 -24.0025 -22.9421 -22.9246 -22.6033 -22.5908
   -13.8664 -13.8287 -11.2708 -11.2498 -10.2757 -10.2528  -8.5051  -8.3083
    -7.0924  -6.9694  -6.4558  -6.3567  -6.0849  -6.0581  -5.8893  -5.8334
    -4.4844  -4.3125  -4.2903  -4.1902  -4.1818  -4.1130  -3.8864  -3.4852
    -2.8740  -2.8033  -2.5756  -2.5554  -2.5222  -2.3822  -2.2059  -2.1987
    -2.1685  -2.0407  -1.8408  -1.8301  -1.7966  -1.6801  -0.0666  -0.0615
     6.4200   7.2050   7.4541   7.4698   7.9783   8.3652   8.7173   8.8033
     8.8312   9.1854  10.0789  10.6257  10.8747  11.2276  11.2362  11.5042
    11.6189  11.7173  12.2038  12.3976  12.4280  12.4445  12.8058  12.8647
    12.8911  13.5445  13.8092  13.9223  13.9995  15.1458  15.2949  15.4502
    15.5333  15.5703  15.8961  16.2247  16.3207  17.2579  17.4724  18.2835
    18.3418  18.3542  18.3806  19.3426  19.3648  19.6582  20.1533  20.9482
    21.1268  21.1944  21.3816  21.4496  21.5177  21.7067  21.8400  21.8401
    22.6254  22.7190  23.0805  23.2613  23.6128  23.6686  23.8328  24.0988
    24.2417  24.3132  24.6773  24.7158  24.7634  24.8334  24.9819  26.0013

          k = 0.0000 0.8954 0.0000 ( 18814 PWs)   bands (ev):

   -24.5057 -24.5057 -24.0068 -24.0068 -22.9331 -22.9331 -22.5970 -22.5969
   -13.8640 -13.8639 -11.2523 -11.2523 -10.2719 -10.2719  -8.3808  -8.3808
    -7.0656  -7.0656  -6.4077  -6.4077  -6.0748  -6.0748  -5.9101  -5.9101
    -4.2661  -4.2661  -4.1844  -4.1844  -4.1804  -4.1804  -3.6567  -3.6567
    -2.8107  -2.8107  -2.7436  -2.7436  -2.4871  -2.4871  -2.1847  -2.1847
    -2.0708  -2.0708  -1.8354  -1.8354  -1.6774  -1.6774  -0.0678  -0.0678
     6.8846   6.8847   7.2103   7.2103   8.2539   8.2539   8.6854   8.6854
     8.9758   8.9758  10.3254  10.3254  11.0258  11.0258  11.7250  11.7250
    12.0240  12.0240  12.0274  12.0274  12.4172  12.4172  12.7498  12.7498
    13.5330  13.5330  13.6618  13.6618  14.6213  14.6213  15.0649  15.0649
    15.6699  15.6699  15.8309  15.8309  16.8945  16.8945  17.6430  17.6430
    17.8806  17.8806  19.3954  19.3954  19.5362  19.5362  20.3528  20.3528
    21.1785  21.1785  21.5079  21.5079  21.8808  21.8808  21.8893  21.8893
    22.3888  22.3888  23.2240  23.2240  23.6950  23.6950  24.0618  24.0618
    24.1965  24.1965  24.4336  24.4336  25.2291  25.2291  25.5407  25.5407

          k = 0.0000 1.1939 0.0000 ( 18843 PWs)   bands (ev):

   -24.5128 -24.5000 -24.0115 -24.0025 -22.9421 -22.9246 -22.6033 -22.5908
   -13.8664 -13.8287 -11.2708 -11.2498 -10.2757 -10.2528  -8.5051  -8.3083
    -7.0924  -6.9694  -6.4558  -6.3567  -6.0849  -6.0581  -5.8893  -5.8334
    -4.4844  -4.3125  -4.2903  -4.1902  -4.1818  -4.1130  -3.8864  -3.4852
    -2.8740  -2.8033  -2.5756  -2.5554  -2.5222  -2.3822  -2.2059  -2.1987
    -2.1685  -2.0407  -1.8408  -1.8301  -1.7966  -1.6801  -0.0666  -0.0615
     6.4200   7.2050   7.4541   7.4698   7.9783   8.3652   8.7173   8.8033
     8.8312   9.1854  10.0789  10.6257  10.8747  11.2276  11.2362  11.5042
    11.6189  11.7173  12.2038  12.3976  12.4280  12.4445  12.8058  12.8647
    12.8911  13.5445  13.8092  13.9223  13.9995  15.1458  15.2949  15.4502
    15.5333  15.5703  15.8961  16.2247  16.3207  17.2579  17.4724  18.2835
    18.3418  18.3542  18.3806  19.3426  19.3648  19.6582  20.1533  20.9482
    21.1268  21.1944  21.3816  21.4496  21.5177  21.7067  21.8400  21.8401
    22.6254  22.7190  23.0805  23.2613  23.6128  23.6686  23.8328  24.0988
    24.2417  24.3132  24.6773  24.7158  24.7634  24.8334  24.9819  26.0013

          k = 0.0000 1.4923 0.0000 ( 18855 PWs)   bands (ev):

   -24.5190 -24.4969 -24.0153 -23.9996 -22.9490 -22.9188 -22.6081 -22.5864
   -13.8473 -13.7811 -11.2941 -11.2581 -10.2688 -10.2292  -8.6269  -8.2932
    -7.0712  -6.8437  -6.4888  -6.3174  -6.0882  -6.0418  -5.8110  -5.7092
    -4.7227  -4.4871  -4.3886  -4.1964  -4.1819  -4.1078  -4.0977  -3.3921
    -2.9541  -2.8346  -2.4961  -2.3696  -2.3169  -2.2702  -2.2105  -2.2074
    -2.1556  -2.0774  -1.9662  -1.8449  -1.8264  -1.7617  -0.0609  -0.0521
     5.9912   7.3342   7.7008   8.0732   8.1149   8.3314   8.6825   8.8130
     9.1647   9.3764   9.9636  10.3025  10.7951  10.9284  11.0375  11.2338
    11.3820  11.5583  11.9889  12.2893  12.3547  12.3777  12.4301  12.8332
    13.1610  13.3466  13.9148  14.1117  14.4169  14.5136  15.4418  15.4633
    15.4898  15.9352  16.5862  16.9407  16.9965  17.2554  17.5531  17.8065
    18.3977  18.6240  18.6919  19.0252  19.6008  19.6226  19.8761  20.8838
    21.0033  21.0658  21.2552  21.5126  21.5339  21.6940  21.7344  22.3110
    22.6847  22.7476  22.8997  22.9540  23.2442  23.7178  24.0216  24.0408
    24.1185  24.4417  24.6270  24.7566  24.8949  25.0249  25.8076  25.8387

          k = 0.0000 1.7908 0.0000 ( 18857 PWs)   bands (ev):

   -24.5214 -24.4959 -24.0167 -23.9986 -22.9516 -22.9167 -22.6098 -22.5848
   -13.8358 -13.7588 -11.3046 -11.2633 -10.2642 -10.2184  -8.6780  -8.2969
    -7.0545  -6.7822  -6.5004  -6.3026  -6.0884  -6.0349  -5.7677  -5.6469
    -4.8134  -4.5662  -4.4271  -4.2050  -4.1991  -4.1823  -4.0997  -3.3664
    -2.9903  -2.8539  -2.4752  -2.4409  -2.2230  -2.2101  -2.2061  -2.1507
    -2.1010  -2.0523  -2.0480  -1.8464  -1.8251  -1.8097  -0.0578  -0.0477
     5.8140   7.3571   7.5879   8.2965   8.4685   8.6396   8.7349   8.8592
     9.4183   9.4190   9.6062   9.9973  10.6817  10.7709  11.0699  11.1181
    11.4270  11.4709  11.5210  12.1638  12.3243  12.3693  12.4296  12.8140
    13.3156  13.4006  13.8742  14.0270  14.2581  14.8923  15.3987  15.5384
    15.5786  16.2140  16.5271  17.2591  17.3257  17.5738  17.6185  17.9094
    18.0010  18.2912  18.7823  19.2097  19.3179  20.1726  20.1835  20.2366
    20.8442  20.8606  21.2067  21.4088  21.7106  21.8895  21.9347  22.2050
    22.5792  23.0317  23.1192  23.1524  23.4362  23.5708  23.7097  23.7516
    24.1155  24.2141  24.3805  24.8270  24.9462  25.6044  25.8098  26.0227

          k = 0.0000 0.0000 0.5768 ( 18866 PWs)   bands (ev):

   -24.4016 -24.3778 -24.1497 -24.1295 -22.8689 -22.8363 -22.6981 -22.6704
   -13.4809 -13.4129 -12.4630 -12.4264  -8.9177  -8.8057  -8.5431  -8.2063
    -6.8362  -6.7466  -6.6142  -6.6041  -6.3566  -6.2309  -5.4151  -5.3968
    -5.0580  -4.9260  -4.7544  -4.5294  -4.1946  -4.1110  -3.7563  -3.3779
    -2.9240  -2.7903  -2.5632  -2.5212  -2.3611  -2.2990  -2.2699  -2.2106
    -2.2075  -2.1495  -1.9893  -1.9828  -1.7413  -1.5728  -0.9829  -0.9477
     6.7050   8.2972   8.4884   8.7735   8.8118   8.8417   9.0630   9.0733
     9.3745   9.6079   9.6254   9.8094  10.1293  10.2793  10.4473  10.8389
    11.0913  11.2453  11.4240  12.2368  12.2631  12.4870  13.6529  13.8228
    13.8463  13.9199  14.1301  14.5177  14.6611  14.9988  15.0468  15.1062
    15.3586  15.9763  16.1764  16.2211  16.3996  17.5524  17.8329  18.2747
    18.4091  18.6347  18.9044  19.1247  19.6037  19.9703  20.2373  20.3613
    20.3703  20.4852  20.6496  20.7363  21.1631  21.2379  21.3861  21.4033
    22.1035  22.1150  22.4530  23.2360  23.3028  23.7281  23.8660  23.9888
    24.1044  24.2118  24.5704  25.0008  25.1206  25.1613  25.4710  25.6640

          k = 0.0000 0.2985 0.5768 ( 18890 PWs)   bands (ev):

   -24.3994 -24.3787 -24.1479 -24.1305 -22.8665 -22.8382 -22.6961 -22.6721
   -13.4907 -13.4321 -12.4676 -12.4359  -8.8977  -8.7996  -8.4973  -8.2019
    -6.8496  -6.7508  -6.6547  -6.6389  -6.3617  -6.2546  -5.4248  -5.4163
    -5.0589  -4.9468  -4.6735  -4.4699  -4.1407  -4.0266  -3.7548  -3.3948
    -2.9095  -2.7964  -2.5809  -2.5637  -2.3510  -2.3394  -2.2987  -2.2685
    -2.1830  -2.1736  -1.9924  -1.9718  -1.6909  -1.5490  -0.9612  -0.9368
     6.8692   8.2915   8.4071   8.4226   8.4345   8.7651   8.8098   8.9604
     9.5071   9.8023   9.8168  10.1283  10.2611  10.4049  10.4069  10.8934
    11.0501  11.4638  11.5789  11.9806  12.2582  12.5135  13.6831  13.7589
    13.7851  13.8156  13.9103  14.6381  14.9623  15.0118  15.0472  15.0977
    15.1595  15.7250  16.1760  16.2467  16.8405  17.4081  17.9182  18.3595
    18.3611  18.6316  19.1481  19.2306  19.6956  19.7901  19.9796  20.3182
    20.3915  20.4655  20.5726  20.6312  20.9761  21.2667  21.5186  21.5337
    21.8917  22.1436  22.8743  22.9600  23.0133  23.2956  23.6273  23.8183
    23.8443  23.9220  24.5218  24.8044  25.2342  25.2875  25.3379  25.3762

          k = 0.0000 0.5969 0.5768 ( 18859 PWs)   bands (ev):

   -24.3938 -24.3819 -24.1435 -24.1334 -22.8600 -22.8437 -22.6908 -22.6769
   -13.5067 -13.4734 -12.4749 -12.4566  -8.8510  -8.7929  -8.3877  -8.2128
    -6.8660  -6.7597  -6.7545  -6.6932  -6.3660  -6.3061  -5.4443  -5.4426
    -5.0580  -4.9960  -4.4898  -4.3558  -4.0085  -3.8298  -3.7772  -3.4688
    -2.8670  -2.8031  -2.6290  -2.6206  -2.5250  -2.5046  -2.3098  -2.2978
    -2.1061  -2.0992  -2.0087  -1.9626  -1.5931  -1.5142  -0.9301  -0.9206
     7.3148   7.8534   7.9134   8.3230   8.3862   8.5339   8.6001   8.7327
     9.4534   9.7494  10.1977  10.4863  10.5478  10.6268  10.9287  10.9304
    10.9612  11.5332  11.5601  11.8894  12.2875  12.4760  13.4199  13.5035
    13.6459  13.7204  14.0775  14.6650  14.6953  14.8556  14.9786  15.0041
    15.6382  16.1414  16.1614  16.5495  16.9340  17.4723  17.9529  18.3055
    18.6121  18.7078  19.0226  19.4040  19.4983  19.7214  19.9508  20.1015
    20.2041  20.2065  20.3780  20.5020  20.8181  21.0025  21.2923  21.6777
    22.0957  22.3886  22.5296  23.0248  23.0664  23.1337  23.8203  23.9038
    23.9332  23.9899  24.0243  24.5486  24.7289  24.7599  24.9562  25.0770

          k = 0.0000 0.8954 0.5768 ( 18832 PWs)   bands (ev):

   -24.3872 -24.3872 -24.1381 -24.1381 -22.8517 -22.8517 -22.6837 -22.6837
   -13.5042 -13.5042 -12.4727 -12.4727  -8.8083  -8.8083  -8.2760  -8.2760
    -6.8417  -6.8417  -6.7385  -6.7385  -6.3497  -6.3497  -5.4526  -5.4526
    -5.0402  -5.0402  -4.3410  -4.3410  -3.8657  -3.8656  -3.6214  -3.6213
    -2.8219  -2.8219  -2.6487  -2.6487  -2.6233  -2.6233  -2.2991  -2.2991
    -2.0471  -2.0471  -2.0029  -2.0029  -1.5239  -1.5238  -0.9168  -0.9168
     7.6741   7.6742   7.9273   7.9273   8.4344   8.4344   8.5041   8.5041
     9.6118   9.6118  10.5466  10.5466  10.7136  10.7137  10.8074  10.8074
    11.4970  11.4970  11.6159  11.6159  12.3569  12.3569  13.3505  13.3506
    13.5726  13.5726  14.5004  14.5004  14.6730  14.6730  14.8768  14.8768
    16.2075  16.2075  16.4123  16.4123  17.2596  17.2596  18.3435  18.3435
    18.5365  18.5365  19.3789  19.3789  19.6250  19.6250  19.6594  19.6594
    19.9517  19.9517  19.9978  19.9978  20.9259  20.9259  22.1089  22.1089
    22.4774  22.4774  22.5425  22.5425  22.9021  22.9021  23.9858  23.9858
    24.1616  24.1616  24.3290  24.3290  24.5029  24.5029  24.8580  24.8580

          k = 0.0000 1.1939 0.5768 ( 18859 PWs)   bands (ev):

   -24.3938 -24.3819 -24.1435 -24.1334 -22.8600 -22.8437 -22.6908 -22.6769
   -13.5067 -13.4734 -12.4749 -12.4566  -8.8510  -8.7929  -8.3877  -8.2128
    -6.8660  -6.7597  -6.7545  -6.6932  -6.3660  -6.3061  -5.4443  -5.4426
    -5.0580  -4.9960  -4.4898  -4.3558  -4.0085  -3.8298  -3.7772  -3.4688
    -2.8670  -2.8031  -2.6290  -2.6206  -2.5250  -2.5046  -2.3098  -2.2978
    -2.1061  -2.0992  -2.0087  -1.9626  -1.5931  -1.5142  -0.9301  -0.9206
     7.3148   7.8534   7.9134   8.3230   8.3862   8.5339   8.6001   8.7327
     9.4534   9.7494  10.1977  10.4863  10.5478  10.6268  10.9287  10.9304
    10.9612  11.5332  11.5601  11.8894  12.2875  12.4760  13.4199  13.5035
    13.6459  13.7204  14.0775  14.6650  14.6953  14.8556  14.9786  15.0041
    15.6382  16.1414  16.1614  16.5495  16.9340  17.4723  17.9529  18.3055
    18.6121  18.7078  19.0226  19.4040  19.4983  19.7214  19.9508  20.1015
    20.2041  20.2065  20.3780  20.5020  20.8181  21.0025  21.2923  21.6777
    22.0957  22.3886  22.5296  23.0248  23.0664  23.1337  23.8203  23.9038
    23.9332  23.9899  24.0243  24.5486  24.7289  24.7599  24.9562  25.0770

          k = 0.0000 1.4923 0.5768 ( 18890 PWs)   bands (ev):

   -24.3994 -24.3787 -24.1479 -24.1305 -22.8665 -22.8382 -22.6961 -22.6721
   -13.4907 -13.4321 -12.4676 -12.4359  -8.8977  -8.7996  -8.4973  -8.2019
    -6.8496  -6.7508  -6.6547  -6.6389  -6.3617  -6.2546  -5.4248  -5.4163
    -5.0589  -4.9468  -4.6735  -4.4699  -4.1407  -4.0266  -3.7548  -3.3948
    -2.9095  -2.7964  -2.5809  -2.5637  -2.3510  -2.3394  -2.2987  -2.2685
    -2.1830  -2.1736  -1.9924  -1.9718  -1.6909  -1.5490  -0.9612  -0.9368
     6.8692   8.2915   8.4071   8.4226   8.4345   8.7651   8.8098   8.9604
     9.5071   9.8023   9.8168  10.1283  10.2611  10.4049  10.4069  10.8934
    11.0501  11.4638  11.5789  11.9806  12.2582  12.5135  13.6831  13.7589
    13.7851  13.8156  13.9103  14.6381  14.9623  15.0118  15.0472  15.0977
    15.1595  15.7250  16.1760  16.2467  16.8405  17.4081  17.9182  18.3595
    18.3611  18.6316  19.1481  19.2306  19.6956  19.7901  19.9796  20.3182
    20.3915  20.4655  20.5726  20.6312  20.9761  21.2667  21.5186  21.5337
    21.8917  22.1436  22.8743  22.9600  23.0133  23.2956  23.6273  23.8183
    23.8443  23.9220  24.5218  24.8044  25.2342  25.2875  25.3379  25.3762

          k = 0.0000 1.7908 0.5768 ( 18866 PWs)   bands (ev):

   -24.4016 -24.3778 -24.1497 -24.1295 -22.8689 -22.8363 -22.6981 -22.6704
   -13.4809 -13.4129 -12.4630 -12.4264  -8.9177  -8.8057  -8.5431  -8.2063
    -6.8362  -6.7466  -6.6142  -6.6041  -6.3566  -6.2309  -5.4151  -5.3968
    -5.0580  -4.9260  -4.7544  -4.5294  -4.1946  -4.1110  -3.7563  -3.3779
    -2.9240  -2.7903  -2.5632  -2.5212  -2.3611  -2.2990  -2.2699  -2.2106
    -2.2075  -2.1495  -1.9893  -1.9828  -1.7413  -1.5728  -0.9829  -0.9477
     6.7050   8.2972   8.4884   8.7735   8.8118   8.8417   9.0630   9.0733
     9.3745   9.6079   9.6254   9.8094  10.1293  10.2793  10.4473  10.8389
    11.0913  11.2453  11.4240  12.2368  12.2631  12.4870  13.6529  13.8228
    13.8463  13.9199  14.1301  14.5177  14.6611  14.9988  15.0468  15.1062
    15.3586  15.9763  16.1764  16.2211  16.3996  17.5524  17.8329  18.2747
    18.4091  18.6347  18.9044  19.1247  19.6037  19.9703  20.2373  20.3613
    20.3703  20.4852  20.6496  20.7363  21.1631  21.2379  21.3861  21.4033
    22.1035  22.1150  22.4530  23.2360  23.3028  23.7281  23.8660  23.9888
    24.1044  24.2118  24.5704  25.0008  25.1206  25.1613  25.4710  25.6640

          k =-0.5000 0.0000 0.0000 ( 18896 PWs)   bands (ev):

   -24.5088 -24.5088 -24.0078 -24.0078 -22.9340 -22.9340 -22.5972 -22.5972
   -13.7976 -13.7976 -11.2841 -11.2841 -10.2414 -10.2414  -8.5016  -8.5016
    -6.9185  -6.9185  -6.4111  -6.4111  -6.0532  -6.0531  -5.7094  -5.7094
    -4.7081  -4.7081  -4.2706  -4.2706  -4.1907  -4.1907  -3.7601  -3.7601
    -2.9261  -2.9261  -2.3613  -2.3613  -2.2918  -2.2918  -2.1740  -2.1740
    -2.1148  -2.1148  -1.9069  -1.9069  -1.8357  -1.8357  -0.0528  -0.0528
     6.5475   6.5475   7.8630   7.8630   8.6620   8.6620   8.6824   8.6824
     9.1331   9.1332  10.0617  10.0617  10.8258  10.8258  11.4947  11.4947
    11.5237  11.5237  11.5717  11.5717  12.3993  12.3993  12.6544  12.6544
    13.0153  13.0153  13.9518  13.9518  14.7544  14.7544  15.9728  15.9728
    15.9774  15.9774  16.3515  16.3516  17.4398  17.4398  17.4668  17.4668
    17.7035  17.7035  18.8874  18.8874  19.5982  19.5982  20.5429  20.5429
    20.5752  20.5752  22.0867  22.0867  22.2053  22.2053  22.3248  22.3248
    22.7450  22.7450  23.2326  23.2327  23.9199  23.9199  23.9702  23.9702
    24.4779  24.4779  24.5953  24.5953  24.7163  24.7163  25.4083  25.4083

          k =-0.5000 0.2985 0.0000 ( 18840 PWs)   bands (ev):

   -24.5080 -24.5080 -24.0075 -24.0075 -22.9338 -22.9338 -22.5972 -22.5972
   -13.8143 -13.8143 -11.2762 -11.2762 -10.2490 -10.2490  -8.4758  -8.4758
    -6.9476  -6.9476  -6.4152  -6.4152  -6.0532  -6.0532  -5.7630  -5.7630
    -4.6222  -4.6222  -4.2441  -4.2441  -4.1892  -4.1892  -3.7347  -3.7347
    -2.8980  -2.8979  -2.4027  -2.4027  -2.3157  -2.3156  -2.1767  -2.1767
    -2.1735  -2.1734  -1.8404  -1.8404  -1.8356  -1.8356  -0.0565  -0.0565
     6.5854   6.5854   7.9281   7.9281   8.2210   8.2210   8.8252   8.8252
     9.0622   9.0623  10.1983  10.1983  10.9197  10.9197  11.5793  11.5793
    11.5808  11.5809  11.6026  11.6026  12.4038  12.4038  12.7562  12.7562
    13.1412  13.1412  13.8488  13.8488  14.4649  14.4649  15.7359  15.7359
    15.9751  15.9751  16.4364  16.4364  17.2082  17.2082  17.7173  17.7173
    17.8298  17.8298  19.0725  19.0725  19.8353  19.8353  20.0861  20.0861
    20.4870  20.4870  21.7183  21.7183  22.1249  22.1249  22.1430  22.1430
    22.4370  22.4370  23.3953  23.3953  23.8577  23.8578  24.2479  24.2479
    24.3459  24.3459  24.9018  24.9018  24.9698  24.9698  25.7309  25.7309

          k =-0.5000 0.5969 0.0000 ( 18874 PWs)   bands (ev):

   -24.5065 -24.5065 -24.0070 -24.0070 -22.9333 -22.9333 -22.5970 -22.5970
   -13.8472 -13.8472 -11.2603 -11.2603 -10.2640 -10.2640  -8.4261  -8.4261
    -7.0014  -7.0014  -6.4234  -6.4234  -6.0532  -6.0532  -5.8654  -5.8654
    -4.4195  -4.4195  -4.1889  -4.1889  -4.1860  -4.1860  -3.6897  -3.6897
    -2.8414  -2.8414  -2.5615  -2.5615  -2.4855  -2.4855  -2.1822  -2.1822
    -2.1157  -2.1157  -1.8355  -1.8355  -1.7138  -1.7138  -0.0641  -0.0640
     6.5775   6.5775   7.8183   7.8183   8.0559   8.0559   8.9457   8.9457
     8.9615   8.9615  10.2576  10.2576  11.1011  11.1011  11.5831  11.5831
    11.6058  11.6058  11.7432  11.7432  12.4127  12.4127  13.0420  13.0420
    13.1871  13.1871  13.9110  13.9110  14.1254  14.1254  15.2868  15.2868
    16.0260  16.0260  16.6680  16.6680  16.7274  16.7274  17.7512  17.7512
    18.1113  18.1113  18.9595  18.9595  19.8212  19.8212  20.0049  20.0049
    20.9264  20.9264  21.1893  21.1893  22.1037  22.1037  22.1893  22.1893
    22.3995  22.3995  22.6145  22.6145  23.7414  23.7414  23.8258  23.8258
    24.4943  24.4943  24.8185  24.8185  25.3178  25.3178  25.5960  25.5960

          k =-0.5000 0.8954 0.0000 ( 18852 PWs)   bands (ev):

   -24.5057 -24.5057 -24.0068 -24.0068 -22.9331 -22.9331 -22.5970 -22.5969
   -13.8634 -13.8634 -11.2523 -11.2523 -10.2715 -10.2715  -8.4024  -8.4024
    -7.0261  -7.0261  -6.4275  -6.4275  -6.0532  -6.0532  -5.9147  -5.9147
    -4.2927  -4.2926  -4.1844  -4.1844  -4.1600  -4.1600  -3.6706  -3.6706
    -2.8130  -2.8130  -2.7230  -2.7230  -2.5278  -2.5278  -2.1851  -2.1850
    -2.0692  -2.0692  -1.8354  -1.8354  -1.6528  -1.6528  -0.0678  -0.0678
     6.5184   6.5184   7.7265   7.7265   8.1153   8.1153   8.9029   8.9029
     9.0370   9.0370  10.2918  10.2918  11.1808  11.1808  11.4115  11.4115
    11.6301  11.6301  11.8282  11.8282  12.4171  12.4171  13.2586  13.2586
    13.2629  13.2629  13.6385  13.6385  14.3439  14.3439  15.0112  15.0112
    16.0637  16.0637  16.3828  16.3828  17.3256  17.3256  17.4800  17.4800
    17.7787  17.7787  18.8447  18.8447  19.9341  19.9341  20.4908  20.4909
    20.5606  20.5606  21.3929  21.3929  21.8238  21.8238  22.2480  22.2480
    22.5972  22.5972  22.6514  22.6514  23.2771  23.2771  23.6867  23.6867
    24.5493  24.5493  24.5526  24.5526  25.2553  25.2553  25.4835  25.4835

          k =-0.5000 1.1939 0.0000 ( 18874 PWs)   bands (ev):

   -24.5065 -24.5065 -24.0070 -24.0070 -22.9333 -22.9333 -22.5970 -22.5970
   -13.8472 -13.8472 -11.2603 -11.2603 -10.2640 -10.2640  -8.4261  -8.4261
    -7.0014  -7.0014  -6.4234  -6.4234  -6.0532  -6.0532  -5.8654  -5.8654
    -4.4195  -4.4195  -4.1889  -4.1889  -4.1860  -4.1860  -3.6897  -3.6897
    -2.8414  -2.8414  -2.5615  -2.5615  -2.4855  -2.4855  -2.1822  -2.1822
    -2.1157  -2.1157  -1.8355  -1.8355  -1.7138  -1.7138  -0.0641  -0.0640
     6.5775   6.5775   7.8183   7.8183   8.0559   8.0559   8.9457   8.9457
     8.9615   8.9615  10.2576  10.2576  11.1011  11.1011  11.5831  11.5831
    11.6058  11.6058  11.7432  11.7432  12.4127  12.4127  13.0420  13.0420
    13.1871  13.1871  13.9110  13.9110  14.1254  14.1254  15.2868  15.2868
    16.0260  16.0260  16.6680  16.6680  16.7274  16.7274  17.7512  17.7512
    18.1113  18.1113  18.9595  18.9595  19.8212  19.8212  20.0049  20.0049
    20.9264  20.9264  21.1893  21.1893  22.1037  22.1037  22.1893  22.1893
    22.3995  22.3995  22.6145  22.6145  23.7414  23.7414  23.8258  23.8258
    24.4943  24.4943  24.8185  24.8185  25.3178  25.3178  25.5960  25.5960

          k =-0.5000 1.4923 0.0000 ( 18840 PWs)   bands (ev):

   -24.5080 -24.5080 -24.0075 -24.0075 -22.9338 -22.9338 -22.5972 -22.5972
   -13.8143 -13.8143 -11.2762 -11.2762 -10.2490 -10.2490  -8.4758  -8.4758
    -6.9476  -6.9476  -6.4152  -6.4152  -6.0532  -6.0532  -5.7630  -5.7630
    -4.6222  -4.6222  -4.2441  -4.2441  -4.1892  -4.1892  -3.7347  -3.7347
    -2.8980  -2.8979  -2.4027  -2.4027  -2.3157  -2.3156  -2.1767  -2.1767
    -2.1735  -2.1734  -1.8404  -1.8404  -1.8356  -1.8356  -0.0565  -0.0565
     6.5854   6.5854   7.9281   7.9281   8.2210   8.2210   8.8252   8.8252
     9.0622   9.0623  10.1983  10.1983  10.9197  10.9197  11.5793  11.5793
    11.5808  11.5809  11.6026  11.6026  12.4038  12.4038  12.7562  12.7562
    13.1412  13.1412  13.8488  13.8488  14.4649  14.4649  15.7359  15.7359
    15.9751  15.9751  16.4364  16.4364  17.2082  17.2082  17.7173  17.7173
    17.8298  17.8298  19.0725  19.0725  19.8353  19.8353  20.0861  20.0861
    20.4870  20.4870  21.7183  21.7183  22.1249  22.1249  22.1430  22.1430
    22.4370  22.4370  23.3953  23.3953  23.8577  23.8578  24.2479  24.2479
    24.3459  24.3459  24.9018  24.9018  24.9698  24.9698  25.7309  25.7309

          k =-0.5000 1.7908 0.0000 ( 18896 PWs)   bands (ev):

   -24.5088 -24.5088 -24.0078 -24.0078 -22.9340 -22.9340 -22.5972 -22.5972
   -13.7976 -13.7976 -11.2841 -11.2841 -10.2414 -10.2414  -8.5016  -8.5016
    -6.9185  -6.9185  -6.4111  -6.4111  -6.0532  -6.0531  -5.7094  -5.7094
    -4.7081  -4.7081  -4.2706  -4.2706  -4.1907  -4.1907  -3.7601  -3.7601
    -2.9261  -2.9261  -2.3613  -2.3613  -2.2918  -2.2918  -2.1740  -2.1740
    -2.1148  -2.1148  -1.9069  -1.9069  -1.8357  -1.8357  -0.0528  -0.0528
     6.5475   6.5475   7.8630   7.8630   8.6620   8.6620   8.6824   8.6824
     9.1331   9.1332  10.0617  10.0617  10.8258  10.8258  11.4947  11.4947
    11.5237  11.5237  11.5717  11.5717  12.3993  12.3993  12.6544  12.6544
    13.0153  13.0153  13.9518  13.9518  14.7544  14.7544  15.9728  15.9728
    15.9774  15.9774  16.3515  16.3516  17.4398  17.4398  17.4668  17.4668
    17.7035  17.7035  18.8874  18.8874  19.5982  19.5982  20.5429  20.5429
    20.5752  20.5752  22.0867  22.0867  22.2053  22.2053  22.3248  22.3248
    22.7450  22.7450  23.2326  23.2327  23.9199  23.9199  23.9702  23.9702
    24.4779  24.4779  24.5953  24.5953  24.7163  24.7163  25.4083  25.4083

          k =-0.5000 0.0000 0.5768 ( 18888 PWs)   bands (ev):

   -24.3898 -24.3898 -24.1397 -24.1397 -22.8525 -22.8525 -22.6842 -22.6842
   -13.4471 -13.4471 -12.4447 -12.4447  -8.8631  -8.8631  -8.3860  -8.3860
    -6.7199  -6.7199  -6.6891  -6.6891  -6.2864  -6.2864  -5.4055  -5.4054
    -4.9991  -4.9991  -4.6568  -4.6567  -3.9744  -3.9744  -3.7262  -3.7262
    -2.8633  -2.8633  -2.5219  -2.5219  -2.2981  -2.2981  -2.2148  -2.2148
    -2.1280  -2.1280  -2.1191  -2.1190  -1.6449  -1.6449  -0.9610  -0.9610
     7.4873   7.4873   8.3789   8.3789   8.8811   8.8811   9.2131   9.2131
     9.4657   9.4657   9.6831   9.6831  10.2333  10.2333  10.6655  10.6655
    11.3120  11.3120  11.7931  11.7931  12.1577  12.1577  13.7403  13.7403
    13.9974  13.9974  14.2943  14.2943  14.8474  14.8474  15.4721  15.4721
    16.0465  16.0465  16.4246  16.4246  16.9961  16.9962  17.1792  17.1792
    18.0098  18.0098  18.4408  18.4409  19.4584  19.4584  20.0725  20.0725
    20.3454  20.3454  20.9396  20.9396  21.4675  21.4675  22.6660  22.6660
    22.7615  22.7615  23.6058  23.6058  23.7550  23.7550  23.9471  23.9471
    24.0951  24.0951  24.4060  24.4060  24.9695  24.9695  25.0991  25.0991

          k =-0.5000 0.2985 0.5768 ( 18892 PWs)   bands (ev):

   -24.3892 -24.3892 -24.1393 -24.1393 -22.8523 -22.8523 -22.6841 -22.6840
   -13.4615 -13.4614 -12.4517 -12.4517  -8.8500  -8.8500  -8.3618  -8.3618
    -6.7446  -6.7446  -6.7057  -6.7057  -6.2962  -6.2962  -5.4194  -5.4194
    -5.0110  -5.0110  -4.5882  -4.5882  -3.9429  -3.9429  -3.6961  -3.6961
    -2.8582  -2.8582  -2.5553  -2.5553  -2.3496  -2.3496  -2.2579  -2.2579
    -2.1078  -2.1078  -2.1035  -2.1035  -1.6054  -1.6054  -0.9459  -0.9459
     7.5054   7.5054   8.3495   8.3495   8.6482   8.6483   9.0392   9.0392
     9.6210   9.6210   9.6765   9.6765  10.4589  10.4589  10.7890  10.7890
    11.3035  11.3035  11.7665  11.7665  12.2813  12.2814  13.6209  13.6209
    13.8005  13.8005  14.2996  14.2996  14.7734  14.7734  15.3452  15.3452
    16.0182  16.0182  16.5815  16.5815  17.0111  17.0111  17.3674  17.3674
    18.2908  18.2908  18.5801  18.5801  19.4912  19.4912  20.1764  20.1764
    20.2075  20.2075  21.1823  21.1823  21.2036  21.2036  22.0249  22.0249
    22.2036  22.2036  23.4975  23.4975  23.5282  23.5282  24.0492  24.0492
    24.1738  24.1738  24.4027  24.4027  24.8282  24.8282  25.4753  25.4753

          k =-0.5000 0.5969 0.5768 ( 18872 PWs)   bands (ev):

   -24.3879 -24.3879 -24.1385 -24.1385 -22.8519 -22.8519 -22.6838 -22.6838
   -13.4898 -13.4897 -12.4655 -12.4655  -8.8234  -8.8234  -8.3144  -8.3144
    -6.7907  -6.7907  -6.7387  -6.7387  -6.3162  -6.3162  -5.4437  -5.4437
    -5.0366  -5.0366  -4.4446  -4.4446  -3.8776  -3.8776  -3.6364  -3.6364
    -2.8394  -2.8394  -2.6204  -2.6204  -2.5250  -2.5250  -2.2860  -2.2860
    -2.0886  -2.0886  -2.0439  -2.0439  -1.5346  -1.5346  -0.9231  -0.9231
     7.4074   7.4074   8.3290   8.3290   8.5888   8.5888   8.8236   8.8236
     9.4021   9.4021   9.9570   9.9570  10.6195  10.6195  11.0047  11.0047
    11.4758  11.4758  11.7316  11.7316  12.3778  12.3778  13.3734  13.3734
    13.4533  13.4533  14.4139  14.4139  14.5776  14.5776  15.1819  15.1819
    16.1774  16.1774  16.7145  16.7145  16.9864  16.9864  17.8493  17.8493
    18.3819  18.3819  19.4160  19.4160  19.5672  19.5672  19.8856  19.8856
    20.6193  20.6193  20.7365  20.7365  20.7466  20.7466  21.4643  21.4643
    21.9624  21.9624  22.6568  22.6568  23.2068  23.2068  23.9074  23.9074
    24.2256  24.2256  24.2396  24.2396  24.8339  24.8339  25.1060  25.1060

          k =-0.5000 0.8954 0.5768 ( 18892 PWs)   bands (ev):

   -24.3872 -24.3872 -24.1381 -24.1381 -22.8517 -22.8517 -22.6837 -22.6837
   -13.5037 -13.5037 -12.4724 -12.4724  -8.8098  -8.8098  -8.2913  -8.2913
    -6.8121  -6.8121  -6.7551  -6.7551  -6.3263  -6.3263  -5.4545  -5.4545
    -5.0503  -5.0503  -4.3671  -4.3671  -3.8435  -3.8435  -3.6058  -3.6058
    -2.8260  -2.8260  -2.6529  -2.6529  -2.6270  -2.6270  -2.2919  -2.2919
    -2.0806  -2.0805  -2.0133  -2.0133  -1.5026  -1.5026  -0.9145  -0.9145
     7.3013   7.3013   8.3425   8.3426   8.7205   8.7206   8.7826   8.7826
     9.1595   9.1595  10.0822  10.0822  10.6589  10.6589  11.0839  11.0839
    11.5925  11.5925  11.7486  11.7486  12.3506  12.3506  13.2249  13.2249
    13.3341  13.3341  14.4646  14.4646  14.4889  14.4889  15.1771  15.1771
    16.2581  16.2581  16.5699  16.5699  17.3031  17.3031  18.1122  18.1122
    18.3782  18.3782  19.5553  19.5553  19.6074  19.6074  19.9308  19.9308
    20.0089  20.0089  20.9923  20.9923  21.1834  21.1834  21.3941  21.3941
    21.6487  21.6487  22.2283  22.2283  22.7216  22.7216  23.7871  23.7871
    24.0157  24.0157  24.4076  24.4076  24.7233  24.7233  24.9087  24.9087

          k =-0.5000 1.1939 0.5768 ( 18872 PWs)   bands (ev):

   -24.3879 -24.3879 -24.1385 -24.1385 -22.8519 -22.8519 -22.6838 -22.6838
   -13.4898 -13.4897 -12.4655 -12.4655  -8.8234  -8.8234  -8.3144  -8.3144
    -6.7907  -6.7907  -6.7387  -6.7387  -6.3162  -6.3162  -5.4437  -5.4437
    -5.0366  -5.0366  -4.4446  -4.4446  -3.8776  -3.8776  -3.6364  -3.6364
    -2.8394  -2.8394  -2.6204  -2.6204  -2.5250  -2.5250  -2.2860  -2.2860
    -2.0886  -2.0886  -2.0439  -2.0439  -1.5346  -1.5346  -0.9231  -0.9231
     7.4074   7.4074   8.3290   8.3290   8.5888   8.5888   8.8236   8.8236
     9.4021   9.4021   9.9570   9.9570  10.6195  10.6195  11.0047  11.0047
    11.4758  11.4758  11.7316  11.7316  12.3778  12.3778  13.3734  13.3734
    13.4533  13.4533  14.4139  14.4139  14.5776  14.5776  15.1819  15.1819
    16.1774  16.1774  16.7145  16.7145  16.9864  16.9864  17.8493  17.8493
    18.3819  18.3819  19.4160  19.4160  19.5672  19.5672  19.8856  19.8856
    20.6193  20.6193  20.7365  20.7365  20.7466  20.7466  21.4643  21.4643
    21.9624  21.9624  22.6568  22.6568  23.2068  23.2068  23.9074  23.9074
    24.2256  24.2256  24.2396  24.2396  24.8339  24.8339  25.1060  25.1060

          k =-0.5000 1.4923 0.5768 ( 18892 PWs)   bands (ev):

   -24.3892 -24.3892 -24.1393 -24.1393 -22.8523 -22.8523 -22.6841 -22.6840
   -13.4615 -13.4614 -12.4517 -12.4517  -8.8500  -8.8500  -8.3618  -8.3618
    -6.7446  -6.7446  -6.7057  -6.7057  -6.2962  -6.2962  -5.4194  -5.4194
    -5.0110  -5.0110  -4.5882  -4.5882  -3.9429  -3.9429  -3.6961  -3.6961
    -2.8582  -2.8582  -2.5553  -2.5553  -2.3496  -2.3496  -2.2579  -2.2579
    -2.1078  -2.1078  -2.1035  -2.1035  -1.6054  -1.6054  -0.9459  -0.9459
     7.5054   7.5054   8.3495   8.3495   8.6482   8.6483   9.0392   9.0392
     9.6210   9.6210   9.6765   9.6765  10.4589  10.4589  10.7890  10.7890
    11.3035  11.3035  11.7665  11.7665  12.2813  12.2814  13.6209  13.6209
    13.8005  13.8005  14.2996  14.2996  14.7734  14.7734  15.3452  15.3452
    16.0182  16.0182  16.5815  16.5815  17.0111  17.0111  17.3674  17.3674
    18.2908  18.2908  18.5801  18.5801  19.4912  19.4912  20.1764  20.1764
    20.2075  20.2075  21.1823  21.1823  21.2036  21.2036  22.0249  22.0249
    22.2036  22.2036  23.4975  23.4975  23.5282  23.5282  24.0492  24.0492
    24.1738  24.1738  24.4027  24.4027  24.8282  24.8282  25.4753  25.4753

          k =-0.5000 1.7908 0.5768 ( 18888 PWs)   bands (ev):

   -24.3898 -24.3898 -24.1397 -24.1397 -22.8525 -22.8525 -22.6842 -22.6842
   -13.4471 -13.4471 -12.4447 -12.4447  -8.8631  -8.8631  -8.3860  -8.3860
    -6.7199  -6.7199  -6.6891  -6.6891  -6.2864  -6.2864  -5.4055  -5.4054
    -4.9991  -4.9991  -4.6568  -4.6567  -3.9744  -3.9744  -3.7262  -3.7262
    -2.8633  -2.8633  -2.5219  -2.5219  -2.2981  -2.2981  -2.2148  -2.2148
    -2.1280  -2.1280  -2.1191  -2.1190  -1.6449  -1.6449  -0.9610  -0.9610
     7.4873   7.4873   8.3789   8.3789   8.8811   8.8811   9.2131   9.2131
     9.4657   9.4657   9.6831   9.6831  10.2333  10.2333  10.6655  10.6655
    11.3120  11.3120  11.7931  11.7931  12.1577  12.1577  13.7403  13.7403
    13.9974  13.9974  14.2943  14.2943  14.8474  14.8474  15.4721  15.4721
    16.0465  16.0465  16.4246  16.4246  16.9961  16.9962  17.1792  17.1792
    18.0098  18.0098  18.4408  18.4409  19.4584  19.4584  20.0725  20.0725
    20.3454  20.3454  20.9396  20.9396  21.4675  21.4675  22.6660  22.6660
    22.7615  22.7615  23.6058  23.6058  23.7550  23.7550  23.9471  23.9471
    24.0951  24.0951  24.4060  24.4060  24.9695  24.9695  25.0991  25.0991

     highest occupied, lowest unoccupied level (ev):    -0.0477    5.8140



               ==================================================
                            POLARIZATION CALCULATION
                         !!! NOT THOROUGHLY TESTED !!!
               --------------------------------------------------


                     K-POINTS STRINGS USED IN CALCULATIONS
                     ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

       G-vector along string (2 pi/a):  0.00000  1.79080  0.00000
       Modulus of the vector (1/bohr):  0.66525
       Number of k-points per string:   7
       Number of different strings  :   4


                               IONIC POLARIZATION
                               ~~~~~~~~~~~~~~~~~~

        Note: (mod 1) means that the phases (angles ranging from
        -pi to pi) have been mapped to the interval [-1/2,+1/2) by
        dividing by 2*pi; (mod 2) refers to the interval [-1,+1)

  ============================================================================
    Ion    Species    Charge              Position                Phase
  ----------------------------------------------------------------------------
     1        C        4.000       0.0000  0.3087  0.0000     0.21143 (mod 2)
     2        C        4.000       0.5000  0.0295  0.0000     0.21143 (mod 2)
     3        C        4.000       0.0000  0.2164  0.1445    -0.44996 (mod 2)
     4        C        4.000       0.5000  0.4956  0.1445    -0.44996 (mod 2)
     5        F        7.000       0.1236  0.4033  0.0000     0.05504 (mod 1)
     6        F        7.000       0.8764  0.4033  0.0000     0.05504 (mod 1)
     7        F        7.000       0.6236  0.1240  0.0000    -0.44496 (mod 1)
     8        F        7.000       0.3764  0.1240  0.0000    -0.44496 (mod 1)
     9        H        1.000       0.0989  0.1439  0.1445     0.25767 (mod 1)
    10        H        1.000       0.9011  0.1439  0.1445     0.25767 (mod 1)
    11        H        1.000       0.4011  0.4231  0.1445    -0.24233 (mod 1)
    12        H        1.000       0.5989  0.4231  0.1445    -0.24233 (mod 1)
    13        C        4.000       0.0000  0.3087  0.2890     0.21143 (mod 2)
    14        C        4.000       0.5000  0.0295  0.2890     0.21143 (mod 2)
    15        C        4.000       0.0000  0.2164  0.4334    -0.44996 (mod 2)
    16        C        4.000       0.5000  0.4956  0.4334    -0.44996 (mod 2)
    17        F        7.000       0.1236  0.4033  0.2890     0.05504 (mod 1)
    18        F        7.000       0.8764  0.4033  0.2890     0.05504 (mod 1)
    19        F        7.000       0.6236  0.1240  0.2890    -0.44496 (mod 1)
    20        F        7.000       0.3764  0.1240  0.2890    -0.44496 (mod 1)
    21        H        1.000       0.0989  0.1439  0.4334     0.25767 (mod 1)
    22        H        1.000       0.9011  0.1439  0.4334     0.25767 (mod 1)
    23        H        1.000       0.4011  0.4231  0.4334    -0.24233 (mod 1)
    24        H        1.000       0.5989  0.4231  0.4334    -0.24233 (mod 1)
  ----------------------------------------------------------------------------
                                               IONIC PHASE:  -0.45249 (mod 1)
  ============================================================================


                            ELECTRONIC POLARIZATION
                            ~~~~~~~~~~~~~~~~~~~~~~~

        Note: (mod 1) means that the phases (angles ranging from
        -pi to pi) have been mapped to the interval [-1/2,+1/2) by
        dividing by 2*pi; (mod 2) refers to the interval [-1,+1)

  ============================================================================
   Spin    String     Weight      First k-point in string         Phase
  ----------------------------------------------------------------------------
    up        1      0.166667      0.0000  0.0000  0.0000    -0.02252 (mod 1)
    up        2      0.333333      0.0000  0.0000  0.5768    -0.01481 (mod 1)
    up        3      0.166667     -0.5000  0.0000  0.0000    -0.02202 (mod 1)
    up        4      0.333333     -0.5000  0.0000  0.5768    -0.01447 (mod 1)
  ----------------------------------------------------------------------------
   down       1      0.166667      0.0000  0.0000  0.0000    -0.02252 (mod 1)
   down       2      0.333333      0.0000  0.0000  0.5768    -0.01481 (mod 1)
   down       3      0.166667     -0.5000  0.0000  0.0000    -0.02202 (mod 1)
   down       4      0.333333     -0.5000  0.0000  0.5768    -0.01447 (mod 1)
  ----------------------------------------------------------------------------
                                        Average phase (up):  -0.01718 (mod 1)
                                      Average phase (down):  -0.01718 (mod 1)
                                          ELECTRONIC PHASE:  -0.03437 (mod 2)
  ============================================================================


                               SUMMARY OF PHASES
                               ~~~~~~~~~~~~~~~~~

                          Ionic Phase: -0.45249 (mod 1)
                     Electronic Phase: -0.03437 (mod 2)
                          TOTAL PHASE: -0.48685 (mod 1)


                             VALUES OF POLARIZATION
                             ~~~~~~~~~~~~~~~~~~~~~~

        The calculation of phases done along the direction of vector 2
        of the reciprocal lattice gives the following contribution to
        the polarization vector (in different units, and being Omega
        the volume of the unit cell):

           P =  -4.5982682  (mod   9.4448646)  (e/Omega).bohr

           P =  -0.0029447  (mod   0.0060485)  e/bohr^2

           P =  -0.1683560  (mod   0.3458040)  C/m^2

        The polarization direction is:  ( 0.00000 , 1.00000 , 0.00000 )


               ==================================================



     Writing output data file bpvdf.save

     init_run     :     16.05s CPU     16.12s WALL (       1 calls)
     electrons    :   3415.13s CPU   3429.10s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      1.43s CPU      1.46s WALL (       1 calls)

     Called by electrons:
     c_bands      :   3182.66s CPU   3190.21s WALL (       1 calls)
     v_of_rho     :      1.24s CPU      1.27s WALL (       1 calls)
     newd         :      5.08s CPU      5.08s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      1.29s CPU      1.39s WALL (      76 calls)
     cegterg      :   2995.35s CPU   3000.55s WALL (      28 calls)

     Called by *egterg:
     h_psi        :   1039.64s CPU   1040.41s WALL (     519 calls)
     s_psi        :    217.61s CPU    217.65s WALL (     519 calls)
     g_psi        :      3.67s CPU      3.67s WALL (     463 calls)
     cdiaghg      :     77.11s CPU     77.12s WALL (     491 calls)

     Called by h_psi:
     add_vuspsi   :    217.44s CPU    217.49s WALL (     519 calls)

     General routines
     calbec       :    241.88s CPU    241.89s WALL (     567 calls)
     fft          :      0.69s CPU      0.69s WALL (      13 calls)
     ffts         :      0.01s CPU      0.01s WALL (       1 calls)
     fftw         :    442.22s CPU    442.63s WALL (   68446 calls)
     interpolate  :      0.08s CPU      0.08s WALL (       1 calls)
     davcio       :      0.08s CPU      7.28s WALL (      76 calls)


     PWSCF        : 57m11.41s CPU    57m25.74s WALL


   This run was terminated on:  13:11:17  24Apr2015            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='scf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE', outdir='/home/francesco/Z_temp/grgsrgvvsdv', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',   
/
&system    
ibrav= 8, celldm(1)= 16.913826200, celldm(2)= 0.558410881, celldm(3)= 0.577919715, nat= 24, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120, 
/
&electrons

/




ATOMIC_SPECIES
F  18.9984032 	F.pbe-n-rrkjus_psl.0.1.UPF
C  12.0107  	C.pbe-rrkjus.UPF
H  1.00794  	H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C        0.000000000   0.552858103   0.000000000
C        0.500000000   0.052857646   0.000000000
C        0.000000000   0.387509246   0.250000002
C        0.500000000   0.887509005   0.249999987
F        0.123609249   0.722148412   0.000000000
F        0.876390751   0.722148412   0.000000000
F        0.623609300   0.222147919   0.000000000
F        0.376390700   0.222147919   0.000000000
H        0.098872510   0.257668524   0.250000061
H        0.901127490   0.257668524   0.250000061
H        0.401127455   0.757668244   0.249999935
H        0.598872545   0.757668244   0.249999935
C        0.000000000   0.552858000   0.500000000
C        0.500000000   0.052857665   0.500000000
C        0.000000000   0.387509246   0.749999998
C        0.500000000   0.887509005   0.750000013
F        0.123609299   0.722148182   0.500000000
F        0.876390701   0.722148182   0.500000000
F        0.623609278   0.222147994   0.500000000
F        0.376390722   0.222147994   0.500000000
H        0.098872510   0.257668524   0.749999939
H        0.901127490   0.257668524   0.749999939
H        0.401127455   0.757668244   0.750000065
H        0.598872545   0.757668244   0.750000065
K_POINTS automatic
2 4 3 0 0 0
-------------- next part --------------

     Program PWSCF v.5.1 starts on 24Apr2015 at 11:30:14 

     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

     Serial version
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
     Found symmetry operation: I + ( -0.5000  0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10185    4061   1115               596625   151027   21783



     bravais-lattice index     =            8
     lattice parameter (alat)  =      16.9138  a.u.
     unit-cell volume          =    1561.5179 (a.u.)^3
     number of atoms/cell      =           24
     number of atomic types    =            3
     number of electrons       =        96.00
     number of Kohn-Sham states=          120
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     800.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)

     celldm(1)=  16.913826  celldm(2)=   0.558411  celldm(3)=   0.577920
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.558411   0.000000 )  
               a(3) = (   0.000000   0.000000   0.577920 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.790796  0.000000 )  
               b(3) = (  0.000000  0.000000  1.730344 )  


     PseudoPot. # 1 for  F read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 04c7599644978b7d0345d67c6032d20f
     Pseudo is Ultrasoft + core correction, Zval =  7.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1105 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for H  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Z_Polar-US-PBE-24-Atoms/PseudoPBE/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        F              7.00    18.99840      F( 1.00)
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.3087220   0.0000000  )
         2           C   tau(   2) = (   0.5000000   0.0295163   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.2163894   0.1444799  )
         4           C   tau(   4) = (   0.5000000   0.4955947   0.1444799  )
         5           F   tau(   5) = (   0.1236092   0.4032555   0.0000000  )
         6           F   tau(   6) = (   0.8763908   0.4032555   0.0000000  )
         7           F   tau(   7) = (   0.6236093   0.1240498   0.0000000  )
         8           F   tau(   8) = (   0.3763907   0.1240498   0.0000000  )
         9           H   tau(   9) = (   0.0988725   0.1438849   0.1444800  )
        10           H   tau(  10) = (   0.9011275   0.1438849   0.1444800  )
        11           H   tau(  11) = (   0.4011275   0.4230902   0.1444799  )
        12           H   tau(  12) = (   0.5988725   0.4230902   0.1444799  )
        13           C   tau(  13) = (   0.0000000   0.3087219   0.2889599  )
        14           C   tau(  14) = (   0.5000000   0.0295163   0.2889599  )
        15           C   tau(  15) = (   0.0000000   0.2163894   0.4334398  )
        16           C   tau(  16) = (   0.5000000   0.4955947   0.4334398  )
        17           F   tau(  17) = (   0.1236093   0.4032554   0.2889599  )
        18           F   tau(  18) = (   0.8763907   0.4032554   0.2889599  )
        19           F   tau(  19) = (   0.6236093   0.1240499   0.2889599  )
        20           F   tau(  20) = (   0.3763907   0.1240499   0.2889599  )
        21           H   tau(  21) = (   0.0988725   0.1438849   0.4334398  )
        22           H   tau(  22) = (   0.9011275   0.1438849   0.4334398  )
        23           H   tau(  23) = (   0.4011275   0.4230902   0.4334398  )
        24           H   tau(  24) = (   0.5988725   0.4230902   0.4334398  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0833333
        k(    2) = (   0.0000000   0.0000000   0.5767814), wk =   0.1666667
        k(    3) = (   0.0000000   0.4476990   0.0000000), wk =   0.1666667
        k(    4) = (   0.0000000   0.4476990   0.5767814), wk =   0.3333333
        k(    5) = (   0.0000000  -0.8953980   0.0000000), wk =   0.0833333
        k(    6) = (   0.0000000  -0.8953980   0.5767814), wk =   0.1666667
        k(    7) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0833333
        k(    8) = (  -0.5000000   0.0000000   0.5767814), wk =   0.1666667
        k(    9) = (  -0.5000000   0.4476990   0.0000000), wk =   0.1666667
        k(   10) = (  -0.5000000   0.4476990   0.5767814), wk =   0.3333333
        k(   11) = (  -0.5000000  -0.8953980   0.0000000), wk =   0.0833333
        k(   12) = (  -0.5000000  -0.8953980   0.5767814), wk =   0.1666667

     Dense  grid:   596625 G-vectors     FFT dimensions: ( 160,  90,  90)

     Smooth grid:   151027 G-vectors     FFT dimensions: ( 100,  54,  60)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        34.60 Mb     (   18896,  120)
        NL pseudopotentials            41.52 Mb     (   18896,  144)
        Each V/rho on FFT grid         19.78 Mb     ( 1296000)
        Each G-vector array             4.55 Mb     (  596625)
        G-vector shells                 0.59 Mb     (   77940)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       138.40 Mb     (   18896,  480)
        Each subspace H/S matrix        3.52 Mb     (     480,  480)
        Each <psi_i|beta_j> matrix      0.26 Mb     (     144,  120)
        Arrays for rho mixing         158.20 Mb     ( 1296000,    8)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge   95.22994, renormalised to   96.00000
     Starting wfc are   72 randomized atomic wfcs +   48 random wfc

     total cpu time spent up to now is      105.2 secs

     per-process dynamical memory:   343.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.1

     total cpu time spent up to now is      659.4 secs

     total energy              =    -495.78407545 Ry
     Harris-Foulkes estimate   =    -498.94562127 Ry
     estimated scf accuracy    <       4.49511976 Ry

     iteration #  2     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-03,  avg # of iterations =  2.9

     total cpu time spent up to now is      977.0 secs

     total energy              =    -496.80645163 Ry
     Harris-Foulkes estimate   =    -497.78480532 Ry
     estimated scf accuracy    <       1.80180801 Ry

     iteration #  3     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-03,  avg # of iterations =  1.4

     total cpu time spent up to now is     1231.9 secs

     total energy              =    -497.20130686 Ry
     Harris-Foulkes estimate   =    -497.22830085 Ry
     estimated scf accuracy    <       0.05095631 Ry

     iteration #  4     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.31E-05,  avg # of iterations =  3.7

     total cpu time spent up to now is     1555.1 secs

     total energy              =    -497.21242665 Ry
     Harris-Foulkes estimate   =    -497.22156789 Ry
     estimated scf accuracy    <       0.01837218 Ry

     iteration #  5     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-05,  avg # of iterations =  2.4

     total cpu time spent up to now is     1828.2 secs

     total energy              =    -497.21655232 Ry
     Harris-Foulkes estimate   =    -497.21667322 Ry
     estimated scf accuracy    <       0.00040991 Ry

     iteration #  6     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.27E-07,  avg # of iterations =  5.2

     total cpu time spent up to now is     2131.4 secs

     total energy              =    -497.21664447 Ry
     Harris-Foulkes estimate   =    -497.21664602 Ry
     estimated scf accuracy    <       0.00001461 Ry

     iteration #  7     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.52E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is     2377.5 secs

     total energy              =    -497.21664805 Ry
     Harris-Foulkes estimate   =    -497.21664818 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration #  8     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-09,  avg # of iterations =  1.9

     total cpu time spent up to now is     2617.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 18857 PWs)   bands (ev):

   -24.5210 -24.4955 -24.0163 -23.9982 -22.9512 -22.9163 -22.6094 -22.5844
   -13.8355 -13.7585 -11.3043 -11.2630 -10.2639 -10.2181  -8.6778  -8.2967
    -7.0542  -6.7819  -6.5001  -6.3023  -6.0881  -6.0346  -5.7676  -5.6467
    -4.8132  -4.5660  -4.4269  -4.2050  -4.1986  -4.1819  -4.0994  -3.3664
    -2.9899  -2.8536  -2.4751  -2.4406  -2.2229  -2.2098  -2.2059  -2.1503
    -2.1007  -2.0520  -2.0477  -1.8460  -1.8247  -1.8094  -0.0575  -0.0473
     5.8140   7.3574   7.5881   8.2967   8.4686   8.6397   8.7348   8.8594
     9.4182   9.4192   9.6062   9.9972  10.6817  10.7707  11.0698  11.1180
    11.4269  11.4708  11.5208  12.1639  12.3244  12.3696  12.4299  12.8142
    13.3156  13.4006  13.8741  14.0268  14.2580  14.8922  15.3985  15.5385
    15.5786  16.2141  16.5270  17.2589  17.3256  17.5739  17.6185  17.9092
    18.0007  18.2910  18.7822  19.2096  19.3178  20.1724  20.1834  20.2364
    20.8440  20.8606  21.2068  21.4087  21.7105  21.8894  21.9345  22.2050
    22.5792  23.0318  23.1190  23.1523  23.4361  23.5709  23.7095  23.7516
    24.1156  24.2141  24.3802  24.8269  24.9462  25.6044  25.8098  26.0226

          k = 0.0000 0.0000 0.5768 ( 18866 PWs)   bands (ev):

   -24.4012 -24.3774 -24.1493 -24.1291 -22.8685 -22.8359 -22.6977 -22.6700
   -13.4806 -13.4126 -12.4628 -12.4262  -8.9175  -8.8054  -8.5429  -8.2061
    -6.8360  -6.7463  -6.6139  -6.6038  -6.3563  -6.2306  -5.4147  -5.3964
    -5.0578  -4.9258  -4.7542  -4.5291  -4.1944  -4.1109  -3.7561  -3.3778
    -2.9237  -2.7900  -2.5629  -2.5211  -2.3607  -2.2986  -2.2696  -2.2103
    -2.2072  -2.1492  -1.9891  -1.9825  -1.7410  -1.5725  -0.9825  -0.9473
     6.7049   8.2974   8.4883   8.7737   8.8121   8.8419   9.0632   9.0734
     9.3744   9.6078   9.6255   9.8095  10.1292  10.2794  10.4473  10.8388
    11.0913  11.2453  11.4241  12.2370  12.2630  12.4871  13.6530  13.8228
    13.8464  13.9197  14.1303  14.5176  14.6608  14.9987  15.0469  15.1062
    15.3587  15.9763  16.1765  16.2209  16.3995  17.5523  17.8328  18.2747
    18.4090  18.6347  18.9043  19.1246  19.6035  19.9701  20.2371  20.3610
    20.3703  20.4851  20.6495  20.7361  21.1630  21.2378  21.3860  21.4033
    22.1034  22.1149  22.4527  23.2360  23.3026  23.7280  23.8660  23.9889
    24.1043  24.2117  24.5705  25.0007  25.1207  25.1611  25.4707  25.6640

          k = 0.0000 0.4477 0.0000 ( 18843 PWs)   bands (ev):

   -24.5158 -24.4978 -24.0132 -24.0004 -22.9456 -22.9209 -22.6056 -22.5879
   -13.8575 -13.8039 -11.2828 -11.2532 -10.2725 -10.2401  -8.5707  -8.2952
    -7.0845  -6.9049  -6.4744  -6.3343  -6.0869  -6.0490  -5.8517  -5.7708
    -4.6160  -4.4017  -4.3443  -4.1931  -4.1812  -4.1004  -4.0046  -3.4288
    -2.9156  -2.8168  -2.5130  -2.4381  -2.3770  -2.3219  -2.2922  -2.2035
    -2.1610  -2.0558  -1.8831  -1.8427  -1.8276  -1.7173  -0.0635  -0.0563
     6.1870   7.2902   7.7457   7.7508   7.8276   8.3578   8.7345   8.7656
     8.9812   9.2946   9.9946  10.7780  10.7845  10.8268  11.3178  11.3347
    11.3601  11.6423  12.2523  12.3186  12.3872  12.4301  12.5862  12.8312
    13.0013  13.4216  13.8745  13.9623  14.1986  14.9286  15.3282  15.4542
    15.4944  15.6353  16.4560  16.4963  16.6345  17.2254  17.3905  18.0416
    18.4645  18.7284  18.8608  19.0327  19.0526  19.7515  19.8996  20.9431
    21.1752  21.2087  21.2950  21.3936  21.5132  21.6815  22.0249  22.0781
    22.2695  22.8534  22.9457  23.2689  23.3497  23.6890  23.9288  24.0007
    24.1757  24.3098  24.5844  24.6528  24.8572  25.1200  25.4625  25.9076

          k = 0.0000 0.4477 0.5768 ( 18891 PWs)   bands (ev):

   -24.3965 -24.3796 -24.1456 -24.1313 -22.8633 -22.8402 -22.6934 -22.6738
   -13.4993 -13.4518 -12.4715 -12.4456  -8.8757  -8.7945  -8.4467  -8.2025
    -6.8601  -6.7535  -6.7055  -6.6645  -6.3650  -6.2789  -5.4335  -5.4315
    -5.0591  -4.9695  -4.5871  -4.4108  -4.0805  -3.9356  -3.7596  -3.4223
    -2.8907  -2.7997  -2.5995  -2.5990  -2.4351  -2.3862  -2.3220  -2.2979
    -2.1477  -2.1399  -1.9979  -1.9636  -1.6420  -1.5285  -0.9437  -0.9275
     7.0629   8.0912   8.1573   8.2982   8.3879   8.6873   8.7332   8.8542
     9.4425   9.7853  10.0009  10.3974  10.4215  10.5253  10.5581  10.9259
    11.0011  11.5027  11.7488  11.7975  12.2737  12.5103  13.5397  13.6449
    13.7266  13.7760  13.9513  14.6463  14.7707  14.9701  15.0171  15.2005
    15.4863  15.5856  16.1492  16.4404  17.1566  17.2034  17.9950  18.2984
    18.4915  18.6238  19.1651  19.3508  19.5170  19.6968  20.0942  20.2030
    20.4228  20.4412  20.5265  20.5641  20.7618  21.3081  21.3369  21.4217
    21.9127  22.3004  22.6499  22.7054  23.2732  23.4738  23.4848  23.7989
    23.8073  23.8623  24.2266  24.6348  25.0365  25.1342  25.1780  25.2768

          k = 0.0000-0.8954 0.0000 ( 18814 PWs)   bands (ev):

   -24.5053 -24.5053 -24.0064 -24.0064 -22.9327 -22.9327 -22.5966 -22.5966
   -13.8637 -13.8637 -11.2521 -11.2521 -10.2715 -10.2715  -8.3806  -8.3806
    -7.0654  -7.0654  -6.4075  -6.4075  -6.0745  -6.0745  -5.9099  -5.9099
    -4.2659  -4.2659  -4.1840  -4.1840  -4.1802  -4.1802  -3.6566  -3.6566
    -2.8104  -2.8104  -2.7434  -2.7434  -2.4870  -2.4870  -2.1844  -2.1844
    -2.0705  -2.0705  -1.8350  -1.8350  -1.6771  -1.6771  -0.0675  -0.0675
     6.8848   6.8848   7.2103   7.2103   8.2541   8.2541   8.6855   8.6855
     8.9757   8.9757  10.3254  10.3254  11.0256  11.0256  11.7249  11.7249
    12.0242  12.0242  12.0274  12.0274  12.4175  12.4175  12.7500  12.7500
    13.5331  13.5331  13.6616  13.6616  14.6213  14.6213  15.0649  15.0649
    15.6697  15.6697  15.8307  15.8307  16.8943  16.8943  17.6429  17.6429
    17.8806  17.8806  19.3953  19.3953  19.5361  19.5361  20.3527  20.3527
    21.1784  21.1784  21.5078  21.5078  21.8809  21.8809  21.8892  21.8892
    22.3886  22.3886  23.2239  23.2239  23.6950  23.6950  24.0618  24.0618
    24.1964  24.1964  24.4335  24.4335  25.2291  25.2291  25.5405  25.5406

          k = 0.0000-0.8954 0.5768 ( 18832 PWs)   bands (ev):

   -24.3868 -24.3868 -24.1377 -24.1377 -22.8513 -22.8513 -22.6833 -22.6833
   -13.5040 -13.5040 -12.4725 -12.4725  -8.8080  -8.8080  -8.2758  -8.2758
    -6.8415  -6.8415  -6.7382  -6.7382  -6.3494  -6.3494  -5.4522  -5.4522
    -5.0400  -5.0400  -4.3408  -4.3408  -3.8654  -3.8654  -3.6212  -3.6212
    -2.8216  -2.8216  -2.6485  -2.6485  -2.6230  -2.6230  -2.2987  -2.2987
    -2.0468  -2.0468  -2.0027  -2.0027  -1.5235  -1.5235  -0.9165  -0.9165
     7.6742   7.6742   7.9274   7.9274   8.4346   8.4346   8.5041   8.5041
     9.6119   9.6119  10.5467  10.5467  10.7136  10.7136  10.8073  10.8073
    11.4970  11.4970  11.6159  11.6159  12.3571  12.3571  13.3507  13.3508
    13.5726  13.5726  14.5003  14.5003  14.6731  14.6732  14.8767  14.8767
    16.2074  16.2074  16.4121  16.4121  17.2593  17.2593  18.3433  18.3433
    18.5364  18.5364  19.3788  19.3788  19.6249  19.6249  19.6593  19.6594
    19.9516  19.9516  19.9977  19.9977  20.9259  20.9259  22.1088  22.1088
    22.4773  22.4774  22.5424  22.5424  22.9021  22.9021  23.9858  23.9858
    24.1616  24.1616  24.3290  24.3290  24.5028  24.5028  24.8579  24.8579

          k =-0.5000 0.0000 0.0000 ( 18896 PWs)   bands (ev):

   -24.5084 -24.5084 -24.0074 -24.0074 -22.9337 -22.9337 -22.5969 -22.5969
   -13.7973 -13.7973 -11.2838 -11.2838 -10.2411 -10.2411  -8.5014  -8.5014
    -6.9182  -6.9182  -6.4108  -6.4108  -6.0529  -6.0529  -5.7093  -5.7093
    -4.7079  -4.7079  -4.2704  -4.2703  -4.1903  -4.1903  -3.7601  -3.7601
    -2.9258  -2.9258  -2.3612  -2.3612  -2.2915  -2.2915  -2.1737  -2.1736
    -2.1145  -2.1145  -1.9067  -1.9067  -1.8353  -1.8353  -0.0524  -0.0524
     6.5476   6.5476   7.8631   7.8631   8.6620   8.6620   8.6825   8.6825
     9.1333   9.1333  10.0616  10.0616  10.8257  10.8257  11.4948  11.4948
    11.5237  11.5237  11.5717  11.5717  12.3996  12.3996  12.6544  12.6544
    13.0152  13.0152  13.9517  13.9517  14.7543  14.7543  15.9727  15.9728
    15.9772  15.9772  16.3515  16.3515  17.4399  17.4399  17.4667  17.4668
    17.7033  17.7033  18.8872  18.8872  19.5980  19.5980  20.5428  20.5428
    20.5752  20.5752  22.0866  22.0867  22.2053  22.2053  22.3246  22.3246
    22.7450  22.7450  23.2326  23.2326  23.9199  23.9199  23.9702  23.9702
    24.4777  24.4777  24.5952  24.5952  24.7162  24.7162  25.4083  25.4083

          k =-0.5000 0.0000 0.5768 ( 18888 PWs)   bands (ev):

   -24.3894 -24.3894 -24.1393 -24.1393 -22.8521 -22.8521 -22.6838 -22.6838
   -13.4469 -13.4469 -12.4445 -12.4445  -8.8628  -8.8628  -8.3858  -8.3858
    -6.7196  -6.7196  -6.6888  -6.6888  -6.2861  -6.2861  -5.4051  -5.4051
    -4.9989  -4.9989  -4.6565  -4.6565  -3.9742  -3.9742  -3.7261  -3.7261
    -2.8630  -2.8630  -2.5217  -2.5217  -2.2977  -2.2977  -2.2145  -2.2145
    -2.1277  -2.1277  -2.1188  -2.1188  -1.6446  -1.6446  -0.9606  -0.9606
     7.4873   7.4873   8.3790   8.3790   8.8812   8.8812   9.2133   9.2133
     9.4657   9.4657   9.6833   9.6833  10.2332  10.2332  10.6655  10.6655
    11.3120  11.3120  11.7931  11.7931  12.1578  12.1578  13.7404  13.7404
    13.9976  13.9976  14.2941  14.2942  14.8472  14.8472  15.4722  15.4722
    16.0464  16.0464  16.4245  16.4245  16.9960  16.9960  17.1791  17.1791
    18.0097  18.0098  18.4408  18.4408  19.4583  19.4583  20.0723  20.0723
    20.3453  20.3453  20.9395  20.9395  21.4674  21.4674  22.6659  22.6659
    22.7614  22.7614  23.6057  23.6057  23.7549  23.7549  23.9471  23.9471
    24.0951  24.0951  24.4059  24.4059  24.9693  24.9693  25.0991  25.0991

          k =-0.5000 0.4477 0.0000 ( 18880 PWs)   bands (ev):

   -24.5069 -24.5069 -24.0069 -24.0069 -22.9332 -22.9332 -22.5967 -22.5967
   -13.8306 -13.8306 -11.2681 -11.2681 -10.2562 -10.2562  -8.4504  -8.4504
    -6.9750  -6.9750  -6.4191  -6.4191  -6.0529  -6.0529  -5.8147  -5.8147
    -4.5270  -4.5270  -4.2167  -4.2167  -4.1872  -4.1872  -3.7111  -3.7111
    -2.8694  -2.8694  -2.4438  -2.4438  -2.4222  -2.4222  -2.1791  -2.1791
    -2.1555  -2.1555  -1.8352  -1.8352  -1.7759  -1.7759  -0.0599  -0.0599
     6.5983   6.5983   7.9779   7.9779   7.9929   7.9929   8.8919   8.8919
     8.9997   8.9997  10.2400  10.2400  11.0123  11.0123  11.5910  11.5910
    11.6394  11.6394  11.6614  11.6614  12.4085  12.4086  12.8817  12.8817
    13.1673  13.1673  13.9356  13.9356  14.1846  14.1846  15.5149  15.5149
    15.9953  15.9953  16.5439  16.5439  16.9479  16.9479  17.7318  17.7318
    18.0977  18.0977  19.0592  19.0592  19.7968  19.7968  19.9749  19.9749
    20.7263  20.7263  21.3014  21.3014  22.1137  22.1137  22.1852  22.1852
    22.3291  22.3291  23.0757  23.0757  23.7984  23.7984  24.1371  24.1371
    24.3996  24.3996  24.9711  24.9711  25.1220  25.1220  25.6772  25.6772

          k =-0.5000 0.4477 0.5768 ( 18866 PWs)   bands (ev):

   -24.3881 -24.3881 -24.1385 -24.1385 -22.8517 -22.8517 -22.6836 -22.6836
   -13.4754 -13.4754 -12.4584 -12.4584  -8.8366  -8.8366  -8.3377  -8.3377
    -6.7680  -6.7680  -6.7219  -6.7219  -6.3059  -6.3059  -5.4317  -5.4317
    -5.0233  -5.0233  -4.5176  -4.5176  -3.9104  -3.9104  -3.6662  -3.6662
    -2.8498  -2.8498  -2.5877  -2.5877  -2.4308  -2.4308  -2.2764  -2.2764
    -2.0974  -2.0974  -2.0738  -2.0738  -1.5684  -1.5684  -0.9331  -0.9331
     7.4798   7.4798   8.3327   8.3327   8.5577   8.5577   8.9252   8.9252
     9.5332   9.5332   9.8251   9.8251  10.5656  10.5656  10.9034  10.9034
    11.3701  11.3701  11.7429  11.7429  12.3536  12.3536  13.5018  13.5018
    13.6116  13.6116  14.3482  14.3482  14.6838  14.6838  15.2372  15.2372
    16.0868  16.0868  16.7607  16.7607  16.8685  16.8685  17.6155  17.6155
    18.3627  18.3627  18.9560  18.9560  19.5456  19.5456  20.0519  20.0519
    20.3611  20.3611  20.9411  20.9411  21.1396  21.1396  21.7670  21.7670
    21.7966  21.7966  23.2001  23.2001  23.4084  23.4084  23.9723  23.9723
    24.1456  24.1456  24.5263  24.5263  24.6515  24.6515  25.3082  25.3082

          k =-0.5000-0.8954 0.0000 ( 18852 PWs)   bands (ev):

   -24.5053 -24.5053 -24.0064 -24.0064 -22.9327 -22.9327 -22.5966 -22.5966
   -13.8632 -13.8632 -11.2520 -11.2520 -10.2712 -10.2712  -8.4022  -8.4022
    -7.0259  -7.0259  -6.4272  -6.4272  -6.0529  -6.0529  -5.9145  -5.9145
    -4.2924  -4.2924  -4.1840  -4.1840  -4.1597  -4.1597  -3.6705  -3.6705
    -2.8127  -2.8126  -2.7228  -2.7228  -2.5277  -2.5277  -2.1847  -2.1847
    -2.0689  -2.0689  -1.8350  -1.8350  -1.6525  -1.6525  -0.0674  -0.0674
     6.5184   6.5184   7.7267   7.7267   8.1155   8.1155   8.9030   8.9030
     9.0368   9.0368  10.2917  10.2917  11.1806  11.1806  11.4115  11.4115
    11.6300  11.6300  11.8283  11.8283  12.4174  12.4175  13.2587  13.2587
    13.2630  13.2630  13.6384  13.6384  14.3439  14.3439  15.0112  15.0112
    16.0636  16.0636  16.3827  16.3827  17.3255  17.3255  17.4800  17.4800
    17.7787  17.7787  18.8446  18.8446  19.9339  19.9339  20.4908  20.4908
    20.5604  20.5604  21.3928  21.3928  21.8238  21.8238  22.2481  22.2481
    22.5970  22.5971  22.6513  22.6513  23.2770  23.2770  23.6867  23.6867
    24.5493  24.5493  24.5525  24.5526  25.2552  25.2552  25.4835  25.4835

          k =-0.5000-0.8954 0.5768 ( 18892 PWs)   bands (ev):

   -24.3868 -24.3868 -24.1377 -24.1377 -22.8513 -22.8513 -22.6833 -22.6833
   -13.5035 -13.5035 -12.4722 -12.4722  -8.8095  -8.8095  -8.2911  -8.2911
    -6.8119  -6.8119  -6.7548  -6.7548  -6.3260  -6.3260  -5.4541  -5.4541
    -5.0501  -5.0501  -4.3669  -4.3669  -3.8433  -3.8433  -3.6057  -3.6057
    -2.8257  -2.8257  -2.6527  -2.6527  -2.6268  -2.6268  -2.2915  -2.2915
    -2.0803  -2.0803  -2.0131  -2.0131  -1.5023  -1.5023  -0.9142  -0.9142
     7.3013   7.3013   8.3427   8.3427   8.7206   8.7206   8.7827   8.7827
     9.1595   9.1595  10.0822  10.0822  10.6589  10.6589  11.0840  11.0840
    11.5926  11.5926  11.7485  11.7485  12.3508  12.3508  13.2248  13.2248
    13.3342  13.3343  14.4647  14.4647  14.4888  14.4888  15.1770  15.1770
    16.2580  16.2580  16.5698  16.5698  17.3029  17.3029  18.1120  18.1120
    18.3782  18.3782  19.5552  19.5552  19.6074  19.6074  19.9307  19.9307
    20.0088  20.0088  20.9923  20.9923  21.1833  21.1833  21.3940  21.3940
    21.6485  21.6485  22.2281  22.2282  22.7216  22.7216  23.7870  23.7870
    24.0156  24.0156  24.4076  24.4076  24.7233  24.7233  24.9086  24.9086

     highest occupied, lowest unoccupied level (ev):    -0.0473    5.8140

!    total energy              =    -497.21664833 Ry
     Harris-Foulkes estimate   =    -497.21664831 Ry
     estimated scf accuracy    <       0.00000003 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -364.86760007 Ry
     hartree contribution      =     224.89584151 Ry
     xc contribution           =    -118.69302696 Ry
     ewald contribution        =    -238.55186281 Ry

     convergence has been achieved in   8 iterations

     Writing output data file bpvdf.save

     init_run     :    104.55s CPU    105.06s WALL (       1 calls)
     electrons    :   2502.81s CPU   2512.22s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     84.27s CPU     84.65s WALL (       1 calls)
     potinit      :      5.85s CPU      5.93s WALL (       1 calls)

     Called by electrons:
     c_bands      :   2188.03s CPU   2195.90s WALL (       8 calls)
     sum_band     :    263.61s CPU    264.79s WALL (       8 calls)
     v_of_rho     :     11.07s CPU     11.24s WALL (       9 calls)
     newd         :     44.08s CPU     44.20s WALL (       9 calls)
     mix_rho      :      1.15s CPU      1.23s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      4.09s CPU      4.28s WALL (     204 calls)
     cegterg      :   2181.28s CPU   2186.54s WALL (      96 calls)

     Called by *egterg:
     h_psi        :    989.61s CPU    990.15s WALL (     403 calls)
     s_psi        :    219.37s CPU    219.37s WALL (     403 calls)
     g_psi        :      2.10s CPU      2.10s WALL (     295 calls)
     cdiaghg      :     34.25s CPU     34.24s WALL (     391 calls)

     Called by h_psi:
     add_vuspsi   :    219.44s CPU    219.46s WALL (     403 calls)

     General routines
     calbec       :    295.92s CPU    295.89s WALL (     499 calls)
     fft          :      6.99s CPU      6.99s WALL (     140 calls)
     ffts         :      0.19s CPU      0.19s WALL (      17 calls)
     fftw         :    468.00s CPU    468.39s WALL (   68560 calls)
     interpolate  :      1.24s CPU      1.24s WALL (      17 calls)
     davcio       :      0.20s CPU      3.96s WALL (     368 calls)


     PWSCF        : 43m27.59s CPU    43m37.53s WALL


   This run was terminated on:  12:13:51  24Apr2015            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='nscf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE', outdir='/home/francesco/Z_temp/fvdsgdfgsgdfgdf', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',   lberry= .true., gdir= 2, nppstr= 12,
/
&system    
ibrav= 8, celldm(1)= 16.916882271, celldm(2)= 0.558096490, celldm(3)= 0.289060330, nat= 12, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120, 
/
&electrons

/




ATOMIC_SPECIES
F  18.9984032 	F.pbe-n-rrkjus_psl.0.1.UPF
C  12.0107  	C.pbe-rrkjus.UPF
H  1.00794  	H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C        0.000000000   0.552768203   0.000000000
C        0.500000000   0.052768558   0.000000000
C        0.000000000   0.387642434   0.500000000
C        0.500000000   0.887642667   0.500000000
F        0.123594822   0.722174127   0.000000000
F        0.876405178   0.722174127  -0.000000000
F        0.623594806   0.222174443  -0.000000000
F        0.376405194   0.222174443   0.000000000
H        0.098819069   0.257620145   0.500000000
H        0.901180931   0.257620145   0.500000000
H        0.401180975   0.757620354   0.500000000
H        0.598819025   0.757620354   0.500000000
K_POINTS automatic
2 12 4 0 0 0
-------------- next part --------------

     Program PWSCF v.5.1 starts on 22Apr2015 at 14:49:32 

     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

     Serial version
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     Atomic positions and unit cell read from directory:
     /home/francesco/Z_temp/fvdsgdfgsgdfgdf/bpvdf.save/

               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10181    4061   1237               298301    75463   12799



     bravais-lattice index     =            8
     lattice parameter (alat)  =      16.9169  a.u.
     unit-cell volume          =     781.0139 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=          120
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     800.0000  Ry
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)

     celldm(1)=  16.916882  celldm(2)=   0.558096  celldm(3)=   0.289060
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.558096   0.000000 )  
               a(3) = (   0.000000   0.000000   0.289060 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.791805  0.000000 )  
               b(3) = (  0.000000  0.000000  3.459485 )  


     PseudoPot. # 1 for  F read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 04c7599644978b7d0345d67c6032d20f
     Pseudo is Ultrasoft + core correction, Zval =  7.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1105 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for H  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        F              7.00    18.99840      F( 1.00)
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.3084980   0.0000000  )
         2           C   tau(   2) = (   0.5000000   0.0294499   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.2163419   0.1445302  )
         4           C   tau(   4) = (   0.5000000   0.4953903   0.1445302  )
         5           F   tau(   5) = (   0.1235948   0.4030428   0.0000000  )
         6           F   tau(   6) = (   0.8764052   0.4030428   0.0000000  )
         7           F   tau(   7) = (   0.6235948   0.1239948   0.0000000  )
         8           F   tau(   8) = (   0.3764052   0.1239948   0.0000000  )
         9           H   tau(   9) = (   0.0988191   0.1437769   0.1445302  )
        10           H   tau(  10) = (   0.9011809   0.1437769   0.1445302  )
        11           H   tau(  11) = (   0.4011810   0.4228253   0.1445302  )
        12           H   tau(  12) = (   0.5988190   0.4228253   0.1445302  )

     number of k points=    72
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0208333
        k(    2) = (   0.0000000   0.1628914   0.0000000), wk =   0.0208333
        k(    3) = (   0.0000000   0.3257827   0.0000000), wk =   0.0208333
        k(    4) = (   0.0000000   0.4886741   0.0000000), wk =   0.0208333
        k(    5) = (   0.0000000   0.6515654   0.0000000), wk =   0.0208333
        k(    6) = (   0.0000000   0.8144568   0.0000000), wk =   0.0208333
        k(    7) = (   0.0000000   0.9773481   0.0000000), wk =   0.0208333
        k(    8) = (   0.0000000   1.1402395   0.0000000), wk =   0.0208333
        k(    9) = (   0.0000000   1.3031308   0.0000000), wk =   0.0208333
        k(   10) = (   0.0000000   1.4660222   0.0000000), wk =   0.0208333
        k(   11) = (   0.0000000   1.6289135   0.0000000), wk =   0.0208333
        k(   12) = (   0.0000000   1.7918049   0.0000000), wk =   0.0208333
        k(   13) = (   0.0000000   0.0000000   0.8648714), wk =   0.0416667
        k(   14) = (   0.0000000   0.1628914   0.8648714), wk =   0.0416667
        k(   15) = (   0.0000000   0.3257827   0.8648714), wk =   0.0416667
        k(   16) = (   0.0000000   0.4886741   0.8648714), wk =   0.0416667
        k(   17) = (   0.0000000   0.6515654   0.8648714), wk =   0.0416667
        k(   18) = (   0.0000000   0.8144568   0.8648714), wk =   0.0416667
        k(   19) = (   0.0000000   0.9773481   0.8648714), wk =   0.0416667
        k(   20) = (   0.0000000   1.1402395   0.8648714), wk =   0.0416667
        k(   21) = (   0.0000000   1.3031308   0.8648714), wk =   0.0416667
        k(   22) = (   0.0000000   1.4660222   0.8648714), wk =   0.0416667
        k(   23) = (   0.0000000   1.6289135   0.8648714), wk =   0.0416667
        k(   24) = (   0.0000000   1.7918049   0.8648714), wk =   0.0416667
        k(   25) = (   0.0000000   0.0000000  -1.7297427), wk =   0.0208333
        k(   26) = (   0.0000000   0.1628914  -1.7297427), wk =   0.0208333
        k(   27) = (   0.0000000   0.3257827  -1.7297427), wk =   0.0208333
        k(   28) = (   0.0000000   0.4886741  -1.7297427), wk =   0.0208333
        k(   29) = (   0.0000000   0.6515654  -1.7297427), wk =   0.0208333
        k(   30) = (   0.0000000   0.8144568  -1.7297427), wk =   0.0208333
        k(   31) = (   0.0000000   0.9773481  -1.7297427), wk =   0.0208333
        k(   32) = (   0.0000000   1.1402395  -1.7297427), wk =   0.0208333
        k(   33) = (   0.0000000   1.3031308  -1.7297427), wk =   0.0208333
        k(   34) = (   0.0000000   1.4660222  -1.7297427), wk =   0.0208333
        k(   35) = (   0.0000000   1.6289135  -1.7297427), wk =   0.0208333
        k(   36) = (   0.0000000   1.7918049  -1.7297427), wk =   0.0208333
        k(   37) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0208333
        k(   38) = (  -0.5000000   0.1628914   0.0000000), wk =   0.0208333
        k(   39) = (  -0.5000000   0.3257827   0.0000000), wk =   0.0208333
        k(   40) = (  -0.5000000   0.4886741   0.0000000), wk =   0.0208333
        k(   41) = (  -0.5000000   0.6515654   0.0000000), wk =   0.0208333
        k(   42) = (  -0.5000000   0.8144568   0.0000000), wk =   0.0208333
        k(   43) = (  -0.5000000   0.9773481   0.0000000), wk =   0.0208333
        k(   44) = (  -0.5000000   1.1402395   0.0000000), wk =   0.0208333
        k(   45) = (  -0.5000000   1.3031308   0.0000000), wk =   0.0208333
        k(   46) = (  -0.5000000   1.4660222   0.0000000), wk =   0.0208333
        k(   47) = (  -0.5000000   1.6289135   0.0000000), wk =   0.0208333
        k(   48) = (  -0.5000000   1.7918049   0.0000000), wk =   0.0208333
        k(   49) = (  -0.5000000   0.0000000   0.8648714), wk =   0.0416667
        k(   50) = (  -0.5000000   0.1628914   0.8648714), wk =   0.0416667
        k(   51) = (  -0.5000000   0.3257827   0.8648714), wk =   0.0416667
        k(   52) = (  -0.5000000   0.4886741   0.8648714), wk =   0.0416667
        k(   53) = (  -0.5000000   0.6515654   0.8648714), wk =   0.0416667
        k(   54) = (  -0.5000000   0.8144568   0.8648714), wk =   0.0416667
        k(   55) = (  -0.5000000   0.9773481   0.8648714), wk =   0.0416667
        k(   56) = (  -0.5000000   1.1402395   0.8648714), wk =   0.0416667
        k(   57) = (  -0.5000000   1.3031308   0.8648714), wk =   0.0416667
        k(   58) = (  -0.5000000   1.4660222   0.8648714), wk =   0.0416667
        k(   59) = (  -0.5000000   1.6289135   0.8648714), wk =   0.0416667
        k(   60) = (  -0.5000000   1.7918049   0.8648714), wk =   0.0416667
        k(   61) = (  -0.5000000   0.0000000  -1.7297427), wk =   0.0208333
        k(   62) = (  -0.5000000   0.1628914  -1.7297427), wk =   0.0208333
        k(   63) = (  -0.5000000   0.3257827  -1.7297427), wk =   0.0208333
        k(   64) = (  -0.5000000   0.4886741  -1.7297427), wk =   0.0208333
        k(   65) = (  -0.5000000   0.6515654  -1.7297427), wk =   0.0208333
        k(   66) = (  -0.5000000   0.8144568  -1.7297427), wk =   0.0208333
        k(   67) = (  -0.5000000   0.9773481  -1.7297427), wk =   0.0208333
        k(   68) = (  -0.5000000   1.1402395  -1.7297427), wk =   0.0208333
        k(   69) = (  -0.5000000   1.3031308  -1.7297427), wk =   0.0208333
        k(   70) = (  -0.5000000   1.4660222  -1.7297427), wk =   0.0208333
        k(   71) = (  -0.5000000   1.6289135  -1.7297427), wk =   0.0208333
        k(   72) = (  -0.5000000   1.7918049  -1.7297427), wk =   0.0208333

     Dense  grid:   298301 G-vectors     FFT dimensions: ( 160,  90,  45)

     Smooth grid:    75463 G-vectors     FFT dimensions: ( 100,  54,  27)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        17.42 Mb     (    9516,  120)
        NL pseudopotentials            10.45 Mb     (    9516,   72)
        Each V/rho on FFT grid          9.89 Mb     (  648000)
        Each G-vector array             2.28 Mb     (  298301)
        G-vector shells                 0.30 Mb     (   39618)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        69.70 Mb     (    9516,  480)
        Each subspace H/S matrix        3.52 Mb     (     480,  480)
        Each <psi_i|beta_j> matrix      0.13 Mb     (      72,  120)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     The potential is recalculated from file :
     /home/francesco/Z_temp/fvdsgdfgsgdfgdf/bpvdf.save/charge-density.dat

     Starting wfc are   36 randomized atomic wfcs +   84 random wfc

     Band Structure Calculation
     Davidson diagonalization with overlap

     ethr =  2.08E-09,  avg # of iterations = 15.6

     total cpu time spent up to now is    10217.7 secs

     End of band structure calculation

          k = 0.0000 0.0000 0.0000 (  9399 PWs)   bands (ev):

   -24.5160 -24.4904 -22.9474 -22.9124 -13.8355 -13.7587  -8.6738  -8.2931
    -7.0517  -6.7798  -4.8095  -4.5629  -4.2058  -4.2018  -4.1890  -3.3637
    -2.4384  -2.2025  -2.0992  -2.0486  -1.8470  -1.8256  -0.0667  -0.0566
     5.8089   7.3422   8.4679   8.6241   8.7322   9.4158   9.6048   9.9991
    11.0716  11.5196  12.3780  12.4385  12.8127  13.3987  13.8745  14.0244
    15.5685  17.3232  17.6119  19.2044  19.3138  20.1716  20.8339  21.4038
    21.7091  23.1151  23.1528  23.4322  23.5765  23.7296  24.0942  24.2234
    24.8210  26.0173  26.1752  26.2233  26.3755  28.1681  28.2369  28.5829
    28.8624  28.9325  29.3467  29.5406  30.0385  30.0797  30.4769  30.7501
    31.4376  31.6220  33.2753  33.5164  34.0075  34.5558  34.5577  34.9718
    35.0099  35.1449  35.2953  35.6738  35.6751  35.7738  36.3726  37.4017
    37.5489  37.8831  38.0754  38.1624  38.5332  38.8334  39.2400  39.3509
    39.8596  40.9537  41.2052  41.6531  41.8189  43.0273  43.1166  43.1604
    43.5931  43.8788  43.8865  44.0581  44.6998  44.8566  45.8350  46.3031
    46.7060  46.9072  47.3246  47.4627  47.4966  48.2903  48.5866  48.8592

          k = 0.0000 0.1629 0.0000 (  9401 PWs)   bands (ev):

   -24.5152 -24.4907 -22.9466 -22.9131 -13.8393 -13.7658  -8.6580  -8.2914
    -7.0574  -6.7995  -4.7821  -4.5383  -4.2049  -4.1889  -4.1713  -3.3708
    -2.4163  -2.2367  -2.0981  -2.0915  -1.8465  -1.8260  -0.0677  -0.0580
     5.8635   7.3367   8.3310   8.4709   8.6373   9.4083   9.8878   9.9795
    11.0264  11.6830  12.3806  12.4387  12.8212  13.3009  13.9843  14.0655
    15.5334  17.2968  17.6682  19.1598  19.4018  20.0022  20.9036  21.4402
    21.4880  22.9969  23.1904  23.2089  23.7184  23.7973  24.0641  24.5894
    24.8565  25.9606  26.2308  26.2544  26.3774  27.9836  27.9921  28.0083
    28.6493  28.9264  29.6158  30.1195  30.1394  30.1532  30.4476  30.7408
    31.4171  32.3790  33.1710  33.2641  34.1680  34.4195  34.6737  34.7189
    35.0040  35.0193  35.5329  35.5760  35.5912  35.9754  36.3284  37.2214
    37.3369  37.8179  38.2324  38.2366  38.2706  38.7670  39.5576  39.6838
    39.8156  40.9674  41.4633  41.4839  41.7659  43.0241  43.0249  43.3532
    43.8122  43.8694  44.0828  44.2298  44.3561  44.9557  45.4439  45.9818
    46.2316  46.3732  47.0091  47.4466  47.6987  47.8213  48.7921  48.8054

          k = 0.0000 0.3258 0.0000 (  9395 PWs)   bands (ev):

   -24.5131 -24.4916 -22.9443 -22.9149 -13.8489 -13.7849  -8.6136  -8.2892
    -7.0712  -6.8518  -4.7020  -4.4696  -4.2026  -4.1885  -4.0876  -3.3945
    -2.3546  -2.3332  -2.2347  -2.0716  -1.8452  -1.8272  -0.0703  -0.0618
     6.0171   7.3137   8.0136   8.0415   8.6762   9.3650   9.9635  10.3869
    10.9059  12.0532  12.3879  12.4390  12.8334  13.1297  13.8988  14.5021
    15.4329  17.2433  17.8357  18.9770  19.5256  19.6469  21.0951  21.2249
    21.5544  22.6315  22.8985  23.2500  23.6905  23.9844  24.1715  24.8903
    25.0894  25.7567  26.2502  26.3804  26.5614  27.2219  27.4098  27.7440
    28.8517  28.9777  29.8314  29.9709  30.2480  30.4173  30.8106  31.3622
    31.8372  32.7453  32.9516  33.6688  33.8371  34.0156  34.3404  34.9398
    35.0048  35.0180  35.0798  35.4461  36.2328  36.4500  36.5125  36.8134
    37.2441  37.5957  38.1276  38.3407  38.5048  38.5986  38.8627  40.0504
    40.5550  40.9285  41.0443  41.5828  42.4014  42.8011  42.8510  43.2457
    43.5667  43.8019  44.0123  44.3210  44.8724  45.1225  45.3832  45.4870
    45.4923  46.0963  46.9982  47.2370  47.3989  47.8684  48.1872  48.7483

          k = 0.0000 0.4887 0.0000 (  9403 PWs)   bands (ev):

   -24.5099 -24.4931 -22.9407 -22.9178 -13.8603 -13.8109  -8.5492  -8.2936
    -7.0853  -6.9207  -4.5779  -4.3730  -4.1993  -4.1883  -3.9698  -3.4391
    -2.4723  -2.4236  -2.2665  -2.0487  -1.8431  -1.8290  -0.0736  -0.0670
     6.2417   7.2571   7.6547   7.6659   8.7389   9.2668  10.0108  10.7429
    10.9033  12.3774  12.3985  12.4384  12.8255  12.9586  13.8859  15.0869
    15.2747  17.2216  18.1174  18.6224  18.8535  19.9816  21.2353  21.3527
    21.7239  21.8871  22.9788  23.2697  23.6600  23.8803  24.3246  24.8239
    25.0542  25.3366  26.2756  26.3789  26.7680  26.9316  27.0984  27.8119
    29.1964  29.2657  30.0137  30.1595  30.4852  30.7944  31.0021  31.3454
    31.9810  32.7153  32.9025  33.2761  33.4037  34.4777  34.4932  34.6085
    34.6611  35.1191  35.3282  35.8175  36.2631  36.7579  37.0274  37.2424
    37.2510  37.7946  37.9116  38.1365  38.2510  38.3645  38.6975  40.2213
    40.2999  40.3106  41.0769  41.1982  42.2046  42.3802  42.8328  43.4690
    43.5917  43.7060  44.5335  44.5702  44.9166  45.2876  45.5542  45.8549
    46.1142  46.3329  46.5437  46.7050  46.7678  47.3585  47.4923  48.0198

          k = 0.0000 0.6516 0.0000 (  9383 PWs)   bands (ev):

   -24.5061 -24.4954 -22.9363 -22.9217 -13.8682 -13.8370  -8.4764  -8.3125
    -7.0901  -6.9890  -4.4308  -4.2815  -4.1957  -4.1887  -3.8390  -3.5074
    -2.6198  -2.6104  -2.1730  -2.0365  -1.8404  -1.8315  -0.0763  -0.0721
     6.5007   7.1489   7.3712   7.3866   8.8212   9.1435  10.1161  10.5687
    11.3919  12.4103  12.4188  12.4357  12.7916  12.8244  14.0902  15.0596
    15.7708  17.2844  18.0994  18.1922  18.5276  20.1575  21.3113  21.4758
    21.5692  21.8873  23.1322  23.2511  23.6435  23.7788  24.2881  24.6013
    24.6432  24.8119  26.3022  26.3689  26.5809  26.6943  27.6032  27.9778
    29.6852  29.9864  30.1740  30.5540  30.8402  31.1181  31.2897  31.3594
    31.4288  31.9855  32.5140  32.7000  34.1000  34.1551  34.2703  34.6476
    34.6929  34.9627  35.7592  36.4970  36.7836  36.9464  37.2908  37.2912
    37.3683  37.5804  37.7080  38.0330  38.4317  38.4620  38.4902  39.5901
    40.0740  40.5715  40.6071  40.7708  41.6107  42.3632  42.6509  43.2743
    44.0939  44.2598  44.4234  44.6648  44.7017  45.5847  45.6868  45.9020
    45.9329  46.0939  46.4168  46.6652  47.5362  47.6157  47.6974  47.7204

          k = 0.0000 0.8145 0.0000 (  9396 PWs)   bands (ev):

   -24.5021 -24.4985 -22.9313 -22.9264 -13.8679 -13.8573  -8.4069  -8.3504
    -7.0777  -7.0437  -4.3020  -4.2453  -4.1924  -4.1900  -3.7118  -3.5992
    -2.7268  -2.7242  -2.0957  -2.0494  -1.8374  -1.8344  -0.0772  -0.0757
     6.7571   6.9801   7.2244   7.2306   8.9176   9.0249  10.2509  10.4024
    11.8309  12.1938  12.4213  12.4301  12.7550  12.7561  14.4392  14.7806
    16.5142  17.2582  17.5270  17.7974  19.0762  19.7179  21.3779  21.5907
    21.7792  21.9418  23.2204  23.2246  23.6545  23.7000  24.2040  24.2482
    24.4607  24.4732  26.3277  26.3508  26.5502  26.5912  27.8862  27.9931
    30.3098  30.4369  30.8283  30.8461  30.9393  31.0011  31.1803  31.3420
    31.4624  31.7223  32.0120  32.2704  34.1893  34.2187  34.4178  34.5509
    34.5630  34.7093  36.1231  36.2530  36.4457  36.5341  37.5459  37.5994
    37.6995  37.7353  38.0279  38.0643  38.4404  38.7607  38.9607  39.7547
    39.7741  40.0631  40.1553  40.5247  41.9774  41.9902  42.4473  42.8800
    43.9384  44.0024  44.3543  44.6805  44.8383  44.8588  45.8834  45.9186
    46.5179  46.5370  46.6555  46.8778  47.4595  47.8630  47.8695  48.1179

          k = 0.0000 0.9773 0.0000 (  9396 PWs)   bands (ev):

   -24.5021 -24.4985 -22.9313 -22.9264 -13.8679 -13.8573  -8.4069  -8.3504
    -7.0777  -7.0437  -4.3020  -4.2453  -4.1924  -4.1900  -3.7118  -3.5992
    -2.7268  -2.7242  -2.0957  -2.0494  -1.8374  -1.8344  -0.0772  -0.0757
     6.7571   6.9801   7.2244   7.2306   8.9176   9.0249  10.2509  10.4024
    11.8309  12.1938  12.4213  12.4301  12.7550  12.7561  14.4392  14.7806
    16.5142  17.2582  17.5270  17.7974  19.0762  19.7179  21.3779  21.5907
    21.7792  21.9418  23.2204  23.2246  23.6545  23.7000  24.2040  24.2482
    24.4607  24.4732  26.3277  26.3508  26.5502  26.5912  27.8862  27.9931
    30.3098  30.4369  30.8283  30.8461  30.9393  31.0011  31.1803  31.3420
    31.4624  31.7223  32.0120  32.2704  34.1893  34.2187  34.4178  34.5509
    34.5630  34.7093  36.1231  36.2530  36.4457  36.5341  37.5459  37.5994
    37.6995  37.7353  38.0279  38.0643  38.4404  38.7607  38.9607  39.7547
    39.7741  40.0631  40.1553  40.5247  41.9774  41.9902  42.4473  42.8800
    43.9384  44.0024  44.3543  44.6805  44.8383  44.8588  45.8834  45.9186
    46.5179  46.5370  46.6555  46.8778  47.4595  47.8630  47.8695  48.1179

          k = 0.0000 1.1402 0.0000 (  9383 PWs)   bands (ev):

   -24.5061 -24.4954 -22.9363 -22.9217 -13.8682 -13.8370  -8.4764  -8.3125
    -7.0901  -6.9890  -4.4308  -4.2815  -4.1957  -4.1887  -3.8390  -3.5074
    -2.6198  -2.6104  -2.1730  -2.0365  -1.8404  -1.8315  -0.0763  -0.0721
     6.5007   7.1489   7.3712   7.3866   8.8212   9.1435  10.1161  10.5687
    11.3919  12.4103  12.4188  12.4357  12.7916  12.8244  14.0902  15.0596
    15.7708  17.2844  18.0994  18.1922  18.5276  20.1575  21.3113  21.4758
    21.5692  21.8873  23.1322  23.2511  23.6435  23.7788  24.2881  24.6013
    24.6432  24.8119  26.3022  26.3689  26.5809  26.6943  27.6032  27.9778
    29.6852  29.9864  30.1740  30.5540  30.8402  31.1181  31.2897  31.3594
    31.4288  31.9855  32.5140  32.7000  34.1000  34.1551  34.2703  34.6476
    34.6929  34.9627  35.7592  36.4970  36.7836  36.9464  37.2908  37.2912
    37.3683  37.5804  37.7080  38.0330  38.4317  38.4620  38.4902  39.5901
    40.0740  40.5715  40.6071  40.7708  41.6107  42.3632  42.6509  43.2743
    44.0939  44.2598  44.4234  44.6648  44.7017  45.5847  45.6868  45.9020
    45.9329  46.0939  46.4168  46.6652  47.5362  47.6157  47.6974  47.7204

          k = 0.0000 1.3031 0.0000 (  9403 PWs)   bands (ev):

   -24.5099 -24.4931 -22.9407 -22.9178 -13.8603 -13.8109  -8.5492  -8.2936
    -7.0853  -6.9207  -4.5779  -4.3730  -4.1993  -4.1883  -3.9698  -3.4391
    -2.4723  -2.4236  -2.2665  -2.0487  -1.8431  -1.8290  -0.0736  -0.0670
     6.2417   7.2571   7.6547   7.6659   8.7389   9.2668  10.0108  10.7429
    10.9033  12.3774  12.3985  12.4384  12.8255  12.9586  13.8859  15.0869
    15.2747  17.2216  18.1174  18.6224  18.8535  19.9816  21.2353  21.3527
    21.7239  21.8871  22.9788  23.2697  23.6600  23.8803  24.3246  24.8239
    25.0542  25.3366  26.2756  26.3789  26.7680  26.9316  27.0984  27.8119
    29.1964  29.2657  30.0137  30.1595  30.4852  30.7944  31.0021  31.3454
    31.9810  32.7153  32.9025  33.2761  33.4037  34.4777  34.4932  34.6085
    34.6611  35.1191  35.3282  35.8175  36.2631  36.7579  37.0274  37.2424
    37.2510  37.7946  37.9116  38.1365  38.2510  38.3645  38.6975  40.2213
    40.2999  40.3106  41.0769  41.1982  42.2046  42.3802  42.8328  43.4690
    43.5917  43.7060  44.5335  44.5702  44.9166  45.2876  45.5542  45.8549
    46.1142  46.3329  46.5437  46.7050  46.7678  47.3585  47.4923  48.0198

          k = 0.0000 1.4660 0.0000 (  9395 PWs)   bands (ev):

   -24.5131 -24.4916 -22.9443 -22.9149 -13.8489 -13.7849  -8.6136  -8.2892
    -7.0712  -6.8518  -4.7020  -4.4696  -4.2026  -4.1885  -4.0876  -3.3945
    -2.3546  -2.3332  -2.2347  -2.0716  -1.8452  -1.8272  -0.0703  -0.0618
     6.0171   7.3137   8.0136   8.0415   8.6762   9.3650   9.9635  10.3869
    10.9059  12.0532  12.3879  12.4390  12.8334  13.1297  13.8988  14.5021
    15.4329  17.2433  17.8357  18.9770  19.5256  19.6469  21.0951  21.2249
    21.5544  22.6315  22.8985  23.2500  23.6905  23.9844  24.1715  24.8903
    25.0894  25.7567  26.2502  26.3804  26.5614  27.2219  27.4098  27.7440
    28.8517  28.9777  29.8314  29.9709  30.2480  30.4173  30.8106  31.3622
    31.8372  32.7453  32.9516  33.6688  33.8371  34.0156  34.3404  34.9398
    35.0048  35.0180  35.0798  35.4461  36.2328  36.4500  36.5125  36.8134
    37.2441  37.5957  38.1276  38.3407  38.5048  38.5986  38.8627  40.0504
    40.5550  40.9285  41.0443  41.5828  42.4014  42.8011  42.8510  43.2457
    43.5667  43.8019  44.0123  44.3210  44.8724  45.1225  45.3832  45.4870
    45.4923  46.0963  46.9982  47.2370  47.3989  47.8684  48.1872  48.7483

          k = 0.0000 1.6289 0.0000 (  9401 PWs)   bands (ev):

   -24.5152 -24.4907 -22.9466 -22.9131 -13.8393 -13.7658  -8.6580  -8.2914
    -7.0574  -6.7995  -4.7821  -4.5383  -4.2049  -4.1889  -4.1713  -3.3708
    -2.4163  -2.2367  -2.0981  -2.0915  -1.8465  -1.8260  -0.0677  -0.0580
     5.8635   7.3367   8.3310   8.4709   8.6373   9.4083   9.8878   9.9795
    11.0264  11.6830  12.3806  12.4387  12.8212  13.3009  13.9843  14.0655
    15.5334  17.2968  17.6682  19.1598  19.4018  20.0022  20.9036  21.4402
    21.4880  22.9969  23.1904  23.2089  23.7184  23.7973  24.0641  24.5894
    24.8565  25.9606  26.2308  26.2544  26.3774  27.9836  27.9921  28.0083
    28.6493  28.9264  29.6158  30.1195  30.1394  30.1532  30.4476  30.7408
    31.4171  32.3790  33.1710  33.2641  34.1680  34.4195  34.6737  34.7189
    35.0040  35.0193  35.5329  35.5760  35.5912  35.9754  36.3284  37.2214
    37.3369  37.8179  38.2324  38.2366  38.2706  38.7670  39.5576  39.6838
    39.8156  40.9674  41.4633  41.4839  41.7659  43.0241  43.0249  43.3532
    43.8122  43.8694  44.0828  44.2298  44.3561  44.9557  45.4439  45.9818
    46.2316  46.3732  47.0091  47.4466  47.6987  47.8213  48.7921  48.8054

          k = 0.0000 1.7918 0.0000 (  9399 PWs)   bands (ev):

   -24.5160 -24.4904 -22.9474 -22.9124 -13.8355 -13.7587  -8.6738  -8.2931
    -7.0517  -6.7798  -4.8095  -4.5629  -4.2058  -4.2018  -4.1890  -3.3637
    -2.4384  -2.2025  -2.0992  -2.0486  -1.8470  -1.8256  -0.0667  -0.0566
     5.8089   7.3422   8.4679   8.6241   8.7322   9.4158   9.6048   9.9991
    11.0716  11.5196  12.3780  12.4385  12.8127  13.3987  13.8745  14.0244
    15.5685  17.3232  17.6119  19.2044  19.3138  20.1716  20.8339  21.4038
    21.7091  23.1151  23.1528  23.4322  23.5765  23.7296  24.0942  24.2234
    24.8210  26.0173  26.1752  26.2233  26.3755  28.1681  28.2369  28.5829
    28.8624  28.9325  29.3467  29.5406  30.0385  30.0797  30.4769  30.7501
    31.4376  31.6220  33.2753  33.5164  34.0075  34.5558  34.5577  34.9718
    35.0099  35.1449  35.2953  35.6738  35.6751  35.7738  36.3726  37.4017
    37.5489  37.8831  38.0754  38.1624  38.5332  38.8334  39.2400  39.3509
    39.8596  40.9537  41.2052  41.6531  41.8189  43.0273  43.1166  43.1604
    43.5931  43.8788  43.8865  44.0581  44.6998  44.8566  45.8350  46.3031
    46.7060  46.9072  47.3246  47.4627  47.4966  48.2903  48.5866  48.8592

          k = 0.0000 0.0000 0.8649 (  9444 PWs)   bands (ev):

   -24.2731 -24.2510 -22.7807 -22.7505 -13.0485 -12.9928  -8.5289  -8.2758
    -6.6020  -6.4181  -6.3104  -6.2570  -4.8005  -4.6168  -4.0882  -3.4980
    -2.6205  -2.5235  -2.4930  -2.4455  -2.2811  -1.9740  -1.4509  -1.3453
     7.5192   8.8879   8.9756   9.2790   9.5444   9.6797   9.8492  10.8656
    11.3029  11.3778  13.1268  13.3117  14.1578  14.5041  14.7530  14.9087
    15.3561  16.6249  16.9186  17.8156  18.4707  18.5360  19.6963  20.3990
    20.5784  20.6173  20.9223  21.6716  21.7894  22.9615  23.6842  23.9449
    24.1587  24.4686  24.7990  25.4039  25.8349  26.0286  27.7752  27.9026
    27.9314  28.0582  28.4840  29.5223  30.0196  30.6585  30.7444  31.1089
    31.6415  32.0362  32.2564  32.3131  33.5798  33.6208  34.4644  34.8789
    35.1611  36.0798  36.3622  36.4558  36.7516  37.3139  37.5736  37.8682
    38.6507  38.9915  39.9209  40.4611  40.7624  41.1600  41.4597  41.6687
    41.7954  41.8104  41.9199  42.4554  43.0293  43.5014  43.5292  43.9402
    44.4997  44.9899  45.0526  45.2777  45.8309  45.8962  46.0914  46.8970
    47.0213  47.7267  47.9114  48.1588  48.4620  48.5514  48.6932  48.8003

          k = 0.0000 0.1629 0.8649 (  9452 PWs)   bands (ev):

   -24.2725 -24.2513 -22.7801 -22.7511 -13.0510 -12.9976  -8.5173  -8.2733
    -6.6053  -6.4302  -6.3138  -6.2643  -4.7866  -4.6089  -4.0664  -3.4987
    -2.6316  -2.5267  -2.5141  -2.4651  -2.2562  -1.9716  -1.4390  -1.3405
     7.5471   8.7459   8.8929   9.2288   9.7158   9.7294   9.8690  10.9359
    11.3017  11.3108  13.1433  13.2917  14.1671  14.4567  14.6580  14.9047
    15.4940  16.6041  16.9978  17.8112  18.5147  18.5259  19.7419  20.3762
    20.5579  20.6289  20.7451  21.7220  21.8523  22.9175  23.7795  23.7823
    23.9285  24.2533  24.9136  25.2931  26.0263  26.3876  27.6002  27.8331
    27.8941  28.0476  28.4960  29.6659  29.8374  30.6333  30.7626  31.2853
    31.3368  32.1717  32.2926  32.4808  33.7186  33.9390  34.6232  34.8729
    34.9884  36.1354  36.2796  36.6665  36.7952  37.3014  37.7937  37.8286
    38.5771  38.7878  39.6447  40.4533  40.6872  41.2690  41.5376  41.6017
    41.9527  42.1291  42.1975  42.2603  43.0218  43.2633  43.4013  44.0891
    44.2161  44.9002  45.0553  45.1304  45.6878  45.7091  45.8227  46.6335
    47.0893  47.5584  47.6936  48.4333  48.4843  48.5188  48.8606  49.1494

          k = 0.0000 0.3258 0.8649 (  9443 PWs)   bands (ev):

   -24.2708 -24.2521 -22.7781 -22.7527 -13.0574 -13.0107  -8.4847  -8.2680
    -6.6131  -6.4628  -6.3230  -6.2835  -4.7485  -4.5893  -4.0055  -3.5041
    -2.6604  -2.5679  -2.5354  -2.5027  -2.2023  -1.9667  -1.4099  -1.3291
     7.6309   8.5074   8.6964   9.1050   9.8415   9.9222  10.0412  11.0862
    11.1605  11.2961  13.1548  13.2246  14.2042  14.3388  14.4840  14.8902
    15.8205  16.5964  17.1955  17.8049  18.4653  18.6175  19.7132  20.3534
    20.4864  20.5123  20.6596  21.8271  21.9484  22.8325  23.0006  23.8565
    24.0043  24.3694  24.7620  25.0244  26.0025  26.9201  27.2551  27.9751
    27.9938  28.0154  28.4828  29.5055  29.9990  30.5839  30.8672  31.0169
    31.6224  32.2226  32.5569  32.6910  34.0497  34.3759  34.6409  34.8277
    35.2900  35.9637  36.4906  36.8661  37.1106  37.2418  37.7160  38.2443
    38.3291  38.3927  39.5295  40.4445  41.0259  41.1965  41.2017  41.5857
    41.7239  42.0704  42.4991  42.5160  42.7182  43.0040  43.1828  44.0373
    44.0960  44.2026  45.0430  45.1550  45.4752  45.9210  46.0212  46.1176
    46.9413  47.4888  48.1668  48.4920  48.6049  48.6371  48.7759  49.1090

          k = 0.0000 0.4887 0.8649 (  9436 PWs)   bands (ev):

   -24.2681 -24.2536 -22.7751 -22.7553 -13.0648 -13.0287  -8.4372  -8.2656
    -6.6207  -6.5067  -6.3347  -6.3081  -4.6956  -4.5678  -3.9170  -3.5227
    -2.6955  -2.6331  -2.5473  -2.5368  -2.1406  -1.9647  -1.3762  -1.3177
     7.7702   8.3025   8.4730   8.9279   9.9676   9.9925  10.3860  11.0243
    11.2108  11.2782  13.1071  13.1127  14.2135  14.2857  14.3254  14.8574
    16.2610  16.6688  17.4342  17.8137  18.3900  18.6415  19.5697  19.9210
    20.3432  20.5927  20.9370  21.7324  22.0083  22.7014  22.8763  23.6788
    24.2170  24.4127  24.4848  24.7126  25.8036  26.4429  26.9646  27.7370
    28.4874  28.5213  29.0770  29.4006  30.3302  30.4118  30.9658  31.1486
    31.7284  32.0843  32.7947  33.1193  34.1356  34.3565  34.7650  35.1141
    35.7079  35.7204  36.8560  36.9527  37.1148  37.6238  37.9410  38.0400
    38.1092  38.7417  39.6817  39.8656  40.4984  40.6001  41.5956  41.7435
    41.8216  41.8389  42.2948  42.4122  42.4531  42.9641  43.1191  43.3493
    44.0961  44.3042  45.0393  45.4654  45.5027  45.5957  46.6244  47.0660
    47.1531  47.2156  48.0085  48.2187  48.5059  48.6556  48.7662  48.9531

          k = 0.0000 0.6516 0.8649 (  9444 PWs)   bands (ev):

   -24.2650 -24.2558 -22.7713 -22.7588 -13.0698 -13.0470  -8.3838  -8.2731
    -6.6221  -6.5514  -6.3449  -6.3304  -4.6400  -4.5565  -3.8153  -3.5627
    -2.7242  -2.6898  -2.5594  -2.5591  -2.0811  -1.9719  -1.3472  -1.3120
     7.9612   8.1680   8.2826   8.7039  10.0592  10.0671  10.7053  10.9776
    11.2315  11.2407  12.9789  13.0239  14.1337  14.2081  14.4132  14.7955
    16.7194  16.8162  17.6828  17.8589  18.2641  18.5666  19.5211  19.5696
    20.1233  20.1603  21.5170  21.6311  22.2053  22.6148  23.2390  23.3356
    24.1315  24.3370  24.4365  24.4693  25.4371  25.8207  26.8381  27.3802
    28.6012  29.3502  29.4816  30.1879  30.2140  30.5874  31.0670  31.4807
    31.5412  32.0042  33.0061  33.4840  33.5550  34.4184  34.9992  35.4129
    35.5375  36.0183  36.8940  37.0249  37.1944  37.6887  38.0098  38.1541
    38.6801  38.8191  38.8496  39.5300  40.4505  40.4719  41.4135  41.4910
    41.6414  41.8844  42.1811  42.3796  42.5904  43.0224  43.0665  43.2052
    44.3547  44.5423  44.9759  45.6804  45.6942  45.9384  46.5389  47.0653
    47.3889  47.4029  47.4453  47.9329  48.5363  48.7293  48.8069  49.0185

          k = 0.0000 0.8145 0.8649 (  9426 PWs)   bands (ev):

   -24.2616 -24.2585 -22.7671 -22.7628 -13.0691 -13.0613  -8.3339  -8.2957
    -6.6121  -6.5882  -6.3495  -6.3450  -4.5932  -4.5641  -3.7149  -3.6278
    -2.7364  -2.7257  -2.5690  -2.5676  -2.0303  -1.9932  -1.3265  -1.3148
     8.1187   8.1588   8.1939   8.4502  10.1037  10.1115  10.9705  11.0354
    11.1426  11.1566  12.9117  12.9373  14.1101  14.1362  14.5614  14.6960
    16.9680  16.9866  17.9556  18.0144  18.1016  18.3680  19.4252  19.6337
    19.6355  19.8632  21.8061  22.0561  22.1645  22.8034  22.9594  23.3971
    23.9875  24.3202  24.3648  24.3725  25.1988  25.3613  26.8800  27.0680
    28.8670  29.2393  30.2230  30.4809  30.6494  30.8250  31.0032  31.0701
    31.8322  31.9968  33.3294  33.3720  33.5941  34.0736  35.1993  35.3650
    35.5343  35.7454  36.9444  36.9948  37.5715  37.6455  38.0800  38.1861
    38.5406  39.0168  39.1350  39.3248  39.9962  40.5765  40.7752  41.1258
    41.7783  42.0458  42.1817  42.3413  43.0069  43.1785  43.2108  43.7030
    43.8791  44.8531  45.2743  45.7165  45.8890  45.8899  46.3248  46.5832
    47.2165  47.4488  47.5324  48.0088  48.0438  48.3140  48.7418  49.0403

          k = 0.0000 0.9773 0.8649 (  9426 PWs)   bands (ev):

   -24.2616 -24.2585 -22.7671 -22.7628 -13.0691 -13.0613  -8.3339  -8.2957
    -6.6121  -6.5882  -6.3495  -6.3450  -4.5932  -4.5641  -3.7149  -3.6278
    -2.7364  -2.7257  -2.5690  -2.5676  -2.0303  -1.9932  -1.3265  -1.3148
     8.1187   8.1588   8.1939   8.4502  10.1037  10.1115  10.9705  11.0354
    11.1426  11.1566  12.9117  12.9373  14.1101  14.1362  14.5614  14.6960
    16.9680  16.9866  17.9556  18.0144  18.1016  18.3680  19.4252  19.6337
    19.6355  19.8632  21.8061  22.0561  22.1645  22.8034  22.9594  23.3971
    23.9875  24.3202  24.3648  24.3725  25.1988  25.3613  26.8800  27.0680
    28.8670  29.2393  30.2230  30.4809  30.6494  30.8250  31.0032  31.0701
    31.8322  31.9968  33.3294  33.3720  33.5941  34.0736  35.1993  35.3650
    35.5343  35.7454  36.9444  36.9948  37.5715  37.6455  38.0800  38.1861
    38.5406  39.0168  39.1350  39.3248  39.9962  40.5765  40.7752  41.1258
    41.7783  42.0458  42.1817  42.3413  43.0069  43.1785  43.2108  43.7030
    43.8791  44.8531  45.2743  45.7165  45.8890  45.8899  46.3248  46.5832
    47.2165  47.4488  47.5324  48.0088  48.0438  48.3140  48.7418  49.0403

          k = 0.0000 1.1402 0.8649 (  9444 PWs)   bands (ev):

   -24.2650 -24.2558 -22.7713 -22.7588 -13.0698 -13.0470  -8.3838  -8.2731
    -6.6221  -6.5514  -6.3449  -6.3304  -4.6400  -4.5565  -3.8153  -3.5627
    -2.7242  -2.6898  -2.5594  -2.5591  -2.0811  -1.9719  -1.3472  -1.3120
     7.9612   8.1680   8.2826   8.7039  10.0592  10.0671  10.7053  10.9776
    11.2315  11.2407  12.9789  13.0239  14.1337  14.2081  14.4132  14.7955
    16.7194  16.8162  17.6828  17.8589  18.2641  18.5666  19.5211  19.5696
    20.1233  20.1603  21.5170  21.6311  22.2053  22.6148  23.2390  23.3356
    24.1315  24.3370  24.4365  24.4693  25.4371  25.8207  26.8381  27.3802
    28.6012  29.3502  29.4816  30.1879  30.2140  30.5874  31.0670  31.4807
    31.5412  32.0042  33.0061  33.4840  33.5550  34.4184  34.9992  35.4129
    35.5375  36.0183  36.8940  37.0249  37.1944  37.6887  38.0098  38.1541
    38.6801  38.8191  38.8496  39.5300  40.4505  40.4719  41.4135  41.4910
    41.6414  41.8844  42.1811  42.3796  42.5904  43.0224  43.0665  43.2052
    44.3547  44.5423  44.9759  45.6804  45.6942  45.9384  46.5389  47.0653
    47.3889  47.4029  47.4453  47.9329  48.5363  48.7293  48.8069  49.0185

          k = 0.0000 1.3031 0.8649 (  9436 PWs)   bands (ev):

   -24.2681 -24.2536 -22.7751 -22.7553 -13.0648 -13.0287  -8.4372  -8.2656
    -6.6207  -6.5067  -6.3347  -6.3081  -4.6956  -4.5678  -3.9170  -3.5227
    -2.6955  -2.6331  -2.5473  -2.5368  -2.1406  -1.9647  -1.3762  -1.3177
     7.7702   8.3025   8.4730   8.9279   9.9676   9.9925  10.3860  11.0243
    11.2108  11.2782  13.1071  13.1127  14.2135  14.2857  14.3254  14.8574
    16.2610  16.6688  17.4342  17.8137  18.3900  18.6415  19.5697  19.9210
    20.3432  20.5927  20.9370  21.7324  22.0083  22.7014  22.8763  23.6788
    24.2170  24.4127  24.4848  24.7126  25.8036  26.4429  26.9646  27.7370
    28.4874  28.5213  29.0770  29.4006  30.3302  30.4118  30.9658  31.1486
    31.7284  32.0843  32.7947  33.1193  34.1356  34.3565  34.7650  35.1141
    35.7079  35.7204  36.8560  36.9527  37.1148  37.6238  37.9410  38.0400
    38.1092  38.7417  39.6817  39.8656  40.4984  40.6001  41.5956  41.7435
    41.8216  41.8389  42.2948  42.4122  42.4531  42.9641  43.1191  43.3493
    44.0961  44.3042  45.0393  45.4654  45.5027  45.5957  46.6244  47.0660
    47.1531  47.2156  48.0085  48.2187  48.5059  48.6556  48.7662  48.9531

          k = 0.0000 1.4660 0.8649 (  9443 PWs)   bands (ev):

   -24.2708 -24.2521 -22.7781 -22.7527 -13.0574 -13.0107  -8.4847  -8.2680
    -6.6131  -6.4628  -6.3230  -6.2835  -4.7485  -4.5893  -4.0055  -3.5041
    -2.6604  -2.5679  -2.5354  -2.5027  -2.2023  -1.9667  -1.4099  -1.3291
     7.6309   8.5074   8.6964   9.1050   9.8415   9.9222  10.0412  11.0862
    11.1605  11.2961  13.1548  13.2246  14.2042  14.3388  14.4840  14.8902
    15.8205  16.5964  17.1955  17.8049  18.4653  18.6175  19.7132  20.3534
    20.4864  20.5123  20.6596  21.8271  21.9484  22.8325  23.0006  23.8565
    24.0043  24.3694  24.7620  25.0244  26.0025  26.9201  27.2551  27.9751
    27.9938  28.0154  28.4828  29.5055  29.9990  30.5839  30.8672  31.0169
    31.6224  32.2226  32.5569  32.6910  34.0497  34.3759  34.6409  34.8277
    35.2900  35.9637  36.4906  36.8661  37.1106  37.2418  37.7160  38.2443
    38.3291  38.3927  39.5295  40.4445  41.0259  41.1965  41.2017  41.5857
    41.7239  42.0704  42.4991  42.5160  42.7182  43.0040  43.1828  44.0373
    44.0960  44.2026  45.0430  45.1550  45.4752  45.9210  46.0212  46.1176
    46.9413  47.4888  48.1668  48.4920  48.6049  48.6371  48.7759  49.1090

          k = 0.0000 1.6289 0.8649 (  9452 PWs)   bands (ev):

   -24.2725 -24.2513 -22.7801 -22.7511 -13.0510 -12.9976  -8.5173  -8.2733
    -6.6053  -6.4302  -6.3138  -6.2643  -4.7866  -4.6089  -4.0664  -3.4987
    -2.6316  -2.5267  -2.5141  -2.4651  -2.2562  -1.9716  -1.4390  -1.3405
     7.5471   8.7459   8.8929   9.2288   9.7158   9.7294   9.8690  10.9359
    11.3017  11.3108  13.1433  13.2917  14.1671  14.4567  14.6580  14.9047
    15.4940  16.6041  16.9978  17.8112  18.5147  18.5259  19.7419  20.3762
    20.5579  20.6289  20.7451  21.7220  21.8523  22.9175  23.7795  23.7823
    23.9285  24.2533  24.9136  25.2931  26.0263  26.3876  27.6002  27.8331
    27.8941  28.0476  28.4960  29.6659  29.8374  30.6333  30.7626  31.2853
    31.3368  32.1717  32.2926  32.4808  33.7186  33.9390  34.6232  34.8729
    34.9884  36.1354  36.2796  36.6665  36.7952  37.3014  37.7937  37.8286
    38.5771  38.7878  39.6447  40.4533  40.6872  41.2690  41.5376  41.6017
    41.9527  42.1291  42.1975  42.2603  43.0218  43.2633  43.4013  44.0891
    44.2161  44.9002  45.0553  45.1304  45.6878  45.7091  45.8227  46.6335
    47.0893  47.5584  47.6936  48.4333  48.4843  48.5188  48.8606  49.1494

          k = 0.0000 1.7918 0.8649 (  9444 PWs)   bands (ev):

   -24.2731 -24.2510 -22.7807 -22.7505 -13.0485 -12.9928  -8.5289  -8.2758
    -6.6020  -6.4181  -6.3104  -6.2570  -4.8005  -4.6168  -4.0882  -3.4980
    -2.6205  -2.5235  -2.4930  -2.4455  -2.2811  -1.9740  -1.4509  -1.3453
     7.5192   8.8879   8.9756   9.2790   9.5444   9.6797   9.8492  10.8656
    11.3029  11.3778  13.1268  13.3117  14.1578  14.5041  14.7530  14.9087
    15.3561  16.6249  16.9186  17.8156  18.4707  18.5360  19.6963  20.3990
    20.5784  20.6173  20.9223  21.6716  21.7894  22.9615  23.6842  23.9449
    24.1587  24.4686  24.7990  25.4039  25.8349  26.0286  27.7752  27.9026
    27.9314  28.0582  28.4840  29.5223  30.0196  30.6585  30.7444  31.1089
    31.6415  32.0362  32.2564  32.3131  33.5798  33.6208  34.4644  34.8789
    35.1611  36.0798  36.3622  36.4558  36.7516  37.3139  37.5736  37.8682
    38.6507  38.9915  39.9209  40.4611  40.7624  41.1600  41.4597  41.6687
    41.7954  41.8104  41.9199  42.4554  43.0293  43.5014  43.5292  43.9402
    44.4997  44.9899  45.0526  45.2777  45.8309  45.8962  46.0914  46.8970
    47.0213  47.7267  47.9114  48.1588  48.4620  48.5514  48.6932  48.8003

          k = 0.0000 0.0000-1.7297 (  9446 PWs)   bands (ev):

   -24.0128 -23.9946 -22.6068 -22.5817 -11.3079 -11.2667 -10.2673 -10.2215
    -6.4979  -6.2999  -6.0861  -6.0325  -5.7650  -5.6444  -4.4257  -4.0981
    -2.9897  -2.8532  -2.4729  -2.2208  -2.2089  -2.1492  -2.0459  -1.8077
     7.5819   8.2901   8.8613   9.4216  10.6797  10.7652  11.1100  11.4267
    11.4633  12.1661  12.3249  13.3132  14.2537  14.8907  15.3906  15.5392
    16.2222  16.5284  17.2569  17.5790  17.9067  17.9991  18.2828  18.7796
    20.1741  20.2314  20.8537  21.1986  21.8864  21.9299  22.2013  22.5734
    23.0197  23.7050  24.3748  24.9272  25.6063  25.8118  26.3781  26.4536
    26.7997  28.1964  28.5264  29.0347  29.1560  29.6029  30.7925  30.8835
    31.0026  31.4296  32.1271  32.5096  32.5397  33.2921  34.4243  34.6779
    34.8244  35.1940  36.0122  36.0287  36.0764  36.8490  36.8912  37.6850
    39.7118  40.1827  41.0058  41.3625  42.0016  42.0070  42.4617  42.4910
    42.5589  42.6696  43.1256  43.4263  44.3019  45.2326  45.3181  45.3460
    45.6245  45.8932  46.1851  46.3522  47.5041  48.7465  49.5912  49.9606
    50.0432  50.0565  51.0018  51.1398  51.5089  51.5342  51.5361  51.6162

          k = 0.0000 0.1629-1.7297 (  9454 PWs)   bands (ev):

   -24.0123 -23.9949 -22.6063 -22.5822 -11.3046 -11.2650 -10.2688 -10.2249
    -6.4944  -6.3044  -6.0861  -6.0346  -5.7790  -5.6644  -4.4139  -4.0970
    -2.9783  -2.8469  -2.4800  -2.2354  -2.2081  -2.1507  -2.0200  -1.7920
     7.6166   8.3019   8.8468   9.3281  10.7724  10.8046  11.1458  11.4141
    11.4912  12.2235  12.3139  13.3189  14.2075  14.7605  15.4037  15.5227
    16.1334  16.5564  17.1534  17.3883  17.8222  18.0684  18.4158  18.7288
    20.0199  20.4622  21.0998  21.1840  21.8437  21.9177  22.1991  22.4905
    22.9969  23.8544  24.3858  24.8584  25.2156  25.8157  26.3918  26.4505
    27.1020  28.5891  28.7389  28.9359  29.1906  29.6405  30.6083  30.7721
    30.8256  30.9348  32.2141  32.4394  32.9802  33.3008  33.4850  34.8991
    35.1198  35.2906  35.9977  36.5006  37.0427  37.0702  37.0764  37.4096
    39.7497  40.3174  40.7923  40.9025  41.4302  41.4579  41.9150  42.4826
    42.6813  42.7095  43.6196  44.3124  44.8043  44.9520  45.3058  45.4604
    45.7442  45.7543  46.0909  46.2821  47.5832  48.7593  49.0653  49.8829
    50.0111  50.0848  50.3712  50.6766  50.9614  51.4337  51.5648  51.6015

          k = 0.0000 0.3258-1.7297 (  9476 PWs)   bands (ev):

   -24.0111 -23.9958 -22.6047 -22.5836 -11.2956 -11.2607 -10.2726 -10.2342
    -6.4841  -6.3174  -6.0857  -6.0406  -5.8155  -5.7174  -4.3800  -4.0961
    -2.9471  -2.8307  -2.4973  -2.2766  -2.2056  -2.1551  -1.9501  -1.7517
     7.7153   8.3305   8.8071   9.1319  10.7944  11.0896  11.2462  11.3717
    11.5652  12.2842  12.3933  13.3549  14.0822  14.4543  15.4422  15.4827
    15.8921  16.5851  16.8857  16.9084  17.5032  18.4739  18.5949  18.7526
    19.8391  20.9724  20.9802  21.4274  21.6989  21.7958  22.2602  22.7928
    22.9255  24.0600  24.4546  24.5028  24.7133  25.8463  26.3694  26.4251
    27.8486  28.7142  28.7480  29.3234  29.6889  29.7876  29.8267  29.8268
    30.5477  31.3270  32.0106  32.2302  32.4733  33.7060  34.0052  34.9582
    34.9907  36.0000  36.2699  36.7937  37.5220  37.5748  37.5974  38.5858
    39.3781  39.8233  40.2722  40.5028  40.6317  41.5284  41.6707  41.7249
    43.0397  43.1077  43.1926  44.3582  44.6660  45.1617  45.4050  45.7147
    45.9190  46.3223  46.3887  46.6438  47.7462  47.8761  48.7129  48.9318
    49.8584  49.8672  49.9611  50.1343  50.9589  51.2365  51.3211  51.4217

          k = 0.0000 0.4887-1.7297 (  9446 PWs)   bands (ev):

   -24.0091 -23.9972 -22.6023 -22.5858 -11.2830 -11.2557 -10.2769 -10.2470
    -6.4674  -6.3375  -6.0844  -6.0493  -5.8606  -5.7864  -4.3288  -4.1010
    -2.9037  -2.8119  -2.5149  -2.3362  -2.2013  -2.1617  -1.8569  -1.7037
     7.8615   8.3566   8.7536   8.9372  10.8332  11.2937  11.3909  11.4155
    11.6574  12.2415  12.6665  13.4520  13.9146  14.1136  15.4479  15.5056
    15.5472  16.3051  16.4341  16.5442  17.3913  18.4144  18.9944  19.1441
    19.7124  20.9313  21.1147  21.4321  21.5212  21.9360  22.3985  22.8062
    23.5443  23.8525  24.1888  24.6240  24.6371  25.9306  26.2008  26.3263
    28.5295  28.5392  28.8051  28.9220  28.9598  29.5525  29.6218  30.1698
    30.6131  31.8560  31.8624  32.0890  32.9053  34.4915  34.7400  34.7992
    35.0923  36.0908  36.2092  37.1524  37.7445  37.9614  38.1463  39.2013
    39.3241  39.5832  39.7982  40.1170  40.4808  41.5075  41.7232  41.7577
    42.1597  42.8354  43.7674  43.7939  44.3772  44.9263  45.2125  45.4545
    46.3711  46.7334  46.8399  47.3919  47.4774  47.8812  48.5904  48.7399
    49.2316  49.6106  49.6737  50.2621  50.4331  50.5006  51.1750  51.2578

          k = 0.0000 0.6516-1.7297 (  9458 PWs)   bands (ev):

   -24.0067 -23.9992 -22.5992 -22.5888 -11.2699 -11.2524 -10.2793 -10.2603
    -6.4453  -6.3628  -6.0814  -6.0591  -5.8974  -5.8515  -4.2676  -4.1188
    -2.8587  -2.7997  -2.5202  -2.4024  -2.1953  -2.1700  -1.7650  -1.6685
     8.0291   8.3537   8.7046   8.7903  10.8919  11.1883  11.5472  11.7123
    11.7282  12.1832  13.0187  13.5919  13.7564  13.8384  15.1844  15.4625
    15.5985  15.7063  16.1083  16.2104  17.5350  18.2123  19.4069  19.5474
    19.6198  20.9617  21.0554  21.1814  21.5917  21.9671  22.5875  22.6518
    23.6170  24.2356  24.3794  24.7126  24.9414  25.8660  26.0336  26.0947
    27.8922  28.1606  28.5212  28.6545  29.2030  29.3850  29.3938  29.7159
    31.4322  32.1756  32.3660  32.9998  33.5098  34.7037  35.2524  35.2794
    35.4324  35.5883  36.6057  36.6626  37.4286  37.9324  38.5159  38.5876
    38.8409  39.4785  39.7500  40.0895  40.6974  41.0475  42.3111  42.4268
    42.6919  42.8986  43.4693  44.1122  44.1630  44.6778  44.7157  44.8399
    46.1834  46.5238  46.5973  47.6865  47.9366  48.1005  48.1443  48.6919
    49.0623  49.0791  49.7156  49.9908  50.2606  50.8230  50.9496  51.0836

          k = 0.0000 0.8145-1.7297 (  9466 PWs)   bands (ev):

   -24.0041 -24.0015 -22.5957 -22.5921 -11.2593 -11.2533 -10.2777 -10.2712
    -6.4191  -6.3908  -6.0761  -6.0684  -5.9120  -5.8964  -4.2061  -4.1542
    -2.8223  -2.8019  -2.5033  -2.4621  -2.1876  -2.1790  -1.6961  -1.6631
     8.1850   8.2986   8.6819   8.7059  10.9732  11.0753  11.6753  11.7400
    11.9409  12.0920  13.3891  13.6260  13.6636  13.6835  15.0066  15.2200
    15.5706  15.7348  15.7928  15.9351  17.7616  17.9943  19.5038  19.5539
    20.0902  20.5994  21.0800  21.2934  21.5974  22.1465  22.2679  22.4766
    23.9119  24.1597  25.0107  25.2241  25.3288  25.4351  25.7383  25.8866
    27.3926  27.5891  28.6021  28.7179  28.8116  29.0440  29.4559  29.6630
    32.4624  32.5594  32.6090  33.3479  34.2786  34.7180  34.9391  35.1452
    36.1027  36.4323  36.4394  36.9714  37.0615  37.4005  38.0264  38.3318
    38.4104  38.8594  38.9835  39.4856  41.5059  42.5545  42.5802  42.8711
    43.1068  43.3423  43.5698  43.8387  43.9037  44.5151  44.9928  45.2991
    45.5599  45.7356  45.8103  45.9188  48.5996  48.6372  48.6411  48.6520
    49.1183  49.3139  49.4300  49.9780  50.2942  50.3702  50.4679  50.4858

          k = 0.0000 0.9773-1.7297 (  9466 PWs)   bands (ev):

   -24.0041 -24.0015 -22.5957 -22.5921 -11.2593 -11.2533 -10.2777 -10.2712
    -6.4191  -6.3908  -6.0761  -6.0684  -5.9120  -5.8964  -4.2061  -4.1542
    -2.8223  -2.8019  -2.5033  -2.4621  -2.1876  -2.1790  -1.6961  -1.6631
     8.1850   8.2986   8.6819   8.7059  10.9732  11.0753  11.6753  11.7400
    11.9409  12.0920  13.3891  13.6260  13.6636  13.6835  15.0066  15.2200
    15.5706  15.7348  15.7928  15.9351  17.7616  17.9943  19.5038  19.5539
    20.0902  20.5994  21.0800  21.2934  21.5974  22.1465  22.2679  22.4766
    23.9119  24.1597  25.0107  25.2241  25.3288  25.4351  25.7383  25.8866
    27.3926  27.5891  28.6021  28.7179  28.8116  29.0440  29.4559  29.6630
    32.4624  32.5594  32.6090  33.3479  34.2786  34.7180  34.9391  35.1452
    36.1027  36.4323  36.4394  36.9714  37.0615  37.4005  38.0264  38.3318
    38.4104  38.8594  38.9835  39.4856  41.5059  42.5545  42.5802  42.8711
    43.1068  43.3423  43.5698  43.8387  43.9037  44.5151  44.9928  45.2991
    45.5599  45.7356  45.8103  45.9188  48.5996  48.6372  48.6411  48.6520
    49.1183  49.3139  49.4300  49.9780  50.2942  50.3702  50.4679  50.4858

          k = 0.0000 1.1402-1.7297 (  9458 PWs)   bands (ev):

   -24.0067 -23.9992 -22.5992 -22.5888 -11.2699 -11.2524 -10.2793 -10.2603
    -6.4453  -6.3628  -6.0814  -6.0591  -5.8974  -5.8515  -4.2676  -4.1188
    -2.8587  -2.7997  -2.5202  -2.4024  -2.1953  -2.1700  -1.7650  -1.6685
     8.0291   8.3537   8.7046   8.7903  10.8919  11.1883  11.5472  11.7123
    11.7282  12.1832  13.0187  13.5919  13.7564  13.8384  15.1844  15.4625
    15.5985  15.7063  16.1083  16.2104  17.5350  18.2123  19.4069  19.5474
    19.6198  20.9617  21.0554  21.1814  21.5917  21.9671  22.5875  22.6518
    23.6170  24.2356  24.3794  24.7126  24.9414  25.8660  26.0336  26.0947
    27.8922  28.1606  28.5212  28.6545  29.2030  29.3850  29.3938  29.7159
    31.4322  32.1756  32.3660  32.9998  33.5098  34.7037  35.2524  35.2794
    35.4324  35.5883  36.6057  36.6626  37.4286  37.9324  38.5159  38.5876
    38.8409  39.4785  39.7500  40.0895  40.6974  41.0475  42.3111  42.4268
    42.6919  42.8986  43.4693  44.1122  44.1630  44.6778  44.7157  44.8399
    46.1834  46.5238  46.5973  47.6865  47.9366  48.1005  48.1443  48.6919
    49.0623  49.0791  49.7156  49.9908  50.2606  50.8230  50.9496  51.0836

          k = 0.0000 1.3031-1.7297 (  9446 PWs)   bands (ev):

   -24.0091 -23.9972 -22.6023 -22.5858 -11.2830 -11.2557 -10.2769 -10.2470
    -6.4674  -6.3375  -6.0844  -6.0493  -5.8606  -5.7864  -4.3288  -4.1010
    -2.9037  -2.8119  -2.5149  -2.3362  -2.2013  -2.1617  -1.8569  -1.7037
     7.8615   8.3566   8.7536   8.9372  10.8332  11.2937  11.3909  11.4155
    11.6574  12.2415  12.6665  13.4520  13.9146  14.1136  15.4479  15.5056
    15.5472  16.3051  16.4341  16.5442  17.3913  18.4144  18.9944  19.1441
    19.7124  20.9313  21.1147  21.4321  21.5212  21.9360  22.3985  22.8062
    23.5443  23.8525  24.1888  24.6240  24.6371  25.9306  26.2008  26.3263
    28.5295  28.5392  28.8051  28.9220  28.9598  29.5525  29.6218  30.1698
    30.6131  31.8560  31.8624  32.0890  32.9053  34.4915  34.7400  34.7992
    35.0923  36.0908  36.2092  37.1524  37.7445  37.9614  38.1463  39.2013
    39.3241  39.5832  39.7982  40.1170  40.4808  41.5075  41.7232  41.7577
    42.1597  42.8354  43.7674  43.7939  44.3772  44.9263  45.2125  45.4545
    46.3711  46.7334  46.8399  47.3919  47.4774  47.8812  48.5904  48.7399
    49.2316  49.6106  49.6737  50.2621  50.4331  50.5006  51.1750  51.2578

          k = 0.0000 1.4660-1.7297 (  9476 PWs)   bands (ev):

   -24.0111 -23.9958 -22.6047 -22.5836 -11.2956 -11.2607 -10.2726 -10.2342
    -6.4841  -6.3174  -6.0857  -6.0406  -5.8155  -5.7174  -4.3800  -4.0961
    -2.9471  -2.8307  -2.4973  -2.2766  -2.2056  -2.1551  -1.9501  -1.7517
     7.7153   8.3305   8.8071   9.1319  10.7944  11.0896  11.2462  11.3717
    11.5652  12.2842  12.3933  13.3549  14.0822  14.4543  15.4422  15.4827
    15.8921  16.5851  16.8857  16.9084  17.5032  18.4739  18.5949  18.7526
    19.8391  20.9724  20.9802  21.4274  21.6989  21.7958  22.2602  22.7928
    22.9255  24.0600  24.4546  24.5028  24.7133  25.8463  26.3694  26.4251
    27.8486  28.7142  28.7480  29.3234  29.6889  29.7876  29.8267  29.8268
    30.5477  31.3270  32.0106  32.2302  32.4733  33.7060  34.0052  34.9582
    34.9907  36.0000  36.2699  36.7937  37.5220  37.5748  37.5974  38.5858
    39.3781  39.8233  40.2722  40.5028  40.6317  41.5284  41.6707  41.7249
    43.0397  43.1077  43.1926  44.3582  44.6660  45.1617  45.4050  45.7147
    45.9190  46.3223  46.3887  46.6438  47.7462  47.8761  48.7129  48.9318
    49.8584  49.8672  49.9611  50.1343  50.9589  51.2365  51.3211  51.4217

          k = 0.0000 1.6289-1.7297 (  9454 PWs)   bands (ev):

   -24.0123 -23.9949 -22.6063 -22.5822 -11.3046 -11.2650 -10.2688 -10.2249
    -6.4944  -6.3044  -6.0861  -6.0346  -5.7790  -5.6644  -4.4139  -4.0970
    -2.9783  -2.8469  -2.4800  -2.2354  -2.2081  -2.1507  -2.0200  -1.7920
     7.6166   8.3019   8.8468   9.3281  10.7724  10.8046  11.1458  11.4141
    11.4912  12.2235  12.3139  13.3189  14.2075  14.7605  15.4037  15.5227
    16.1334  16.5564  17.1534  17.3883  17.8222  18.0684  18.4158  18.7288
    20.0199  20.4622  21.0998  21.1840  21.8437  21.9177  22.1991  22.4905
    22.9969  23.8544  24.3858  24.8584  25.2156  25.8157  26.3918  26.4505
    27.1020  28.5891  28.7389  28.9359  29.1906  29.6405  30.6083  30.7721
    30.8256  30.9348  32.2141  32.4394  32.9802  33.3008  33.4850  34.8991
    35.1198  35.2906  35.9977  36.5006  37.0427  37.0702  37.0764  37.4096
    39.7497  40.3174  40.7923  40.9025  41.4302  41.4579  41.9150  42.4826
    42.6813  42.7095  43.6196  44.3124  44.8043  44.9520  45.3058  45.4604
    45.7442  45.7543  46.0909  46.2821  47.5832  48.7593  49.0653  49.8829
    50.0111  50.0848  50.3712  50.6766  50.9614  51.4337  51.5648  51.6015

          k = 0.0000 1.7918-1.7297 (  9446 PWs)   bands (ev):

   -24.0128 -23.9946 -22.6068 -22.5817 -11.3079 -11.2667 -10.2673 -10.2215
    -6.4979  -6.2999  -6.0861  -6.0325  -5.7650  -5.6444  -4.4257  -4.0981
    -2.9897  -2.8532  -2.4729  -2.2208  -2.2089  -2.1492  -2.0459  -1.8077
     7.5819   8.2901   8.8613   9.4216  10.6797  10.7652  11.1100  11.4267
    11.4633  12.1661  12.3249  13.3132  14.2537  14.8907  15.3906  15.5392
    16.2222  16.5284  17.2569  17.5790  17.9067  17.9991  18.2828  18.7796
    20.1741  20.2314  20.8537  21.1986  21.8864  21.9299  22.2013  22.5734
    23.0197  23.7050  24.3748  24.9272  25.6063  25.8118  26.3781  26.4536
    26.7997  28.1964  28.5264  29.0347  29.1560  29.6029  30.7925  30.8835
    31.0026  31.4296  32.1271  32.5096  32.5397  33.2921  34.4243  34.6779
    34.8244  35.1940  36.0122  36.0287  36.0764  36.8490  36.8912  37.6850
    39.7118  40.1827  41.0058  41.3625  42.0016  42.0070  42.4617  42.4910
    42.5589  42.6696  43.1256  43.4263  44.3019  45.2326  45.3181  45.3460
    45.6245  45.8932  46.1851  46.3522  47.5041  48.7465  49.5912  49.9606
    50.0432  50.0565  51.0018  51.1398  51.5089  51.5342  51.5361  51.6162

          k =-0.5000 0.0000 0.0000 (  9396 PWs)   bands (ev):

   -24.5033 -24.5033 -22.9298 -22.9298 -13.7974 -13.7974  -8.4976  -8.4976
    -6.9159  -6.9159  -4.7045  -4.7045  -4.1974  -4.1974  -3.7571  -3.7571
    -2.2895  -2.2895  -2.1113  -2.1113  -1.8362  -1.8362  -0.0616  -0.0616
     6.5397   6.5397   8.6538   8.6538   8.6775   8.6775  10.0634  10.0634
    11.5222  11.5222  12.4081  12.4081  13.0128  13.0128  13.9516  13.9516
    16.3461  16.3461  17.4605  17.4605  20.5385  20.5385  22.0832  22.0832
    22.3205  22.3205  23.2339  23.2339  23.8982  23.8982  24.4739  24.4739
    24.5905  24.5905  25.4144  25.4144  26.4150  26.4150  28.3344  28.3344
    29.1613  29.1613  29.6013  29.6013  31.1025  31.1025  31.4844  31.4844
    32.0353  32.0353  32.9994  32.9994  33.2540  33.2540  34.0964  34.0964
    35.1065  35.1065  35.7129  35.7129  36.0897  36.0897  36.8149  36.8149
    36.8311  36.8311  38.3796  38.3796  39.1734  39.1734  39.4585  39.4585
    40.2628  40.2628  41.6451  41.6451  42.9840  42.9840  43.0599  43.0599
    44.2065  44.2065  44.6215  44.6215  45.1579  45.1579  45.7283  45.7283
    45.8613  45.8613  46.8993  46.8993  47.2360  47.2361  47.4761  47.4761

          k =-0.5000 0.1629 0.0000 (  9394 PWs)   bands (ev):

   -24.5031 -24.5031 -22.9297 -22.9297 -13.8028 -13.8028  -8.4893  -8.4893
    -6.9254  -6.9254  -4.6780  -4.6780  -4.1969  -4.1969  -3.7488  -3.7488
    -2.2874  -2.2874  -2.1390  -2.1390  -1.8362  -1.8362  -0.0628  -0.0628
     6.5539   6.5539   8.4571   8.4571   8.7614   8.7614  10.1249  10.1249
    11.5473  11.5473  12.4095  12.4095  13.0654  13.0654  13.8969  13.8969
    16.3730  16.3730  17.5819  17.5819  20.3787  20.3787  22.0042  22.0042
    22.1747  22.1747  23.3519  23.3519  23.8782  23.8782  24.4350  24.4350
    24.6905  24.6905  25.5967  25.5967  26.4149  26.4149  28.4145  28.4145
    28.4286  28.4286  30.1841  30.1841  31.0662  31.0662  31.5247  31.5247
    32.1350  32.1350  33.0472  33.0472  33.2267  33.2267  34.1796  34.1796
    35.1084  35.1084  35.2667  35.2667  36.3133  36.3133  36.7492  36.7492
    37.0583  37.0583  38.5062  38.5062  38.9632  38.9632  39.4022  39.4022
    40.4043  40.4043  41.7219  41.7219  43.0209  43.0209  43.0781  43.0781
    44.0401  44.0401  44.5939  44.5939  44.9696  44.9696  45.3937  45.3937
    46.2300  46.2300  46.3766  46.3766  47.0702  47.0702  47.7313  47.7313

          k =-0.5000 0.3258 0.0000 (  9404 PWs)   bands (ev):

   -24.5024 -24.5024 -22.9295 -22.9295 -13.8170 -13.8170  -8.4674  -8.4674
    -6.9500  -6.9500  -4.6031  -4.6031  -4.1956  -4.1956  -3.7274  -3.7274
    -2.3265  -2.3265  -2.1715  -2.1715  -1.8362  -1.8361  -0.0661  -0.0661
     6.5818   6.5818   8.1676   8.1676   8.8291   8.8291  10.2110  10.2110
    11.6110  11.6110  12.4133  12.4133  13.1486  13.1486  13.8506  13.8506
    16.4467  16.4467  17.8797  17.8797  20.0196  20.0196  21.6410  21.6411
    22.1254  22.1254  23.3666  23.3666  23.8257  23.8257  24.3425  24.3425
    24.9377  24.9378  26.0766  26.0766  26.4146  26.4146  27.7656  27.7656
    28.6468  28.6468  30.0565  30.0565  31.2851  31.2851  31.6269  31.6269
    32.4626  32.4626  33.1839  33.1839  33.4706  33.4706  34.2693  34.2693
    34.4524  34.4524  35.0188  35.0188  36.5683  36.5683  36.9356  36.9356
    37.3396  37.3396  38.4639  38.4639  38.7015  38.7015  39.4812  39.4812
    40.6769  40.6769  41.8141  41.8141  42.6366  42.6366  43.1251  43.1252
    43.3115  43.3115  44.5958  44.5958  44.8613  44.8613  44.9630  44.9630
    46.5156  46.5156  46.7999  46.8000  46.9402  46.9402  48.0517  48.0517

          k =-0.5000 0.4887 0.0000 (  9438 PWs)   bands (ev):

   -24.5016 -24.5016 -22.9292 -22.9292 -13.8354 -13.8354  -8.4394  -8.4394
    -6.9806  -6.9806  -4.4941  -4.4941  -4.1938  -4.1938  -3.7016  -3.7016
    -2.4566  -2.4566  -2.1430  -2.1430  -1.8361  -1.8361  -0.0703  -0.0703
     6.5888   6.5888   7.9181   7.9181   8.9055   8.9055  10.2471  10.2471
    11.6309  11.6309  12.4183  12.4183  13.1671  13.1671  13.9816  13.9816
    16.5805  16.5805  18.1333  18.1333  19.7590  19.7590  21.1875  21.1875
    22.2018  22.2018  22.9414  22.9414  23.7600  23.7600  24.4287  24.4287
    25.1745  25.1745  26.4139  26.4139  26.5072  26.5072  27.4388  27.4388
    29.0101  29.0101  29.8000  29.8000  31.5440  31.5440  31.7132  31.7132
    32.4089  32.4089  33.3468  33.3468  33.7056  33.7056  34.0637  34.0637
    34.4238  34.4238  35.0156  35.0156  36.5494  36.5494  37.3100  37.3100
    37.5255  37.5255  38.0276  38.0276  38.7889  38.7889  39.7988  39.7988
    40.8610  40.8610  40.9442  40.9442  42.3586  42.3586  42.7120  42.7120
    43.6749  43.6749  44.6102  44.6102  44.8268  44.8268  44.8818  44.8818
    46.0726  46.0726  47.3135  47.3135  47.3805  47.3805  47.8157  47.8157

          k =-0.5000 0.6516 0.0000 (  9412 PWs)   bands (ev):

   -24.5008 -24.5008 -22.9290 -22.9290 -13.8522 -13.8522  -8.4145  -8.4145
    -7.0071  -7.0071  -4.3784  -4.3784  -4.1922  -4.1922  -3.6803  -3.6803
    -2.6060  -2.6060  -2.0993  -2.0993  -1.8360  -1.8360  -0.0741  -0.0741
     6.5568   6.5568   7.7743   7.7743   8.9809   8.9809  10.2657  10.2657
    11.5385  11.5385  12.4229  12.4229  13.2009  13.2009  14.1893  14.1893
    16.8161  16.8161  18.0260  18.0260  19.9255  19.9255  20.8104  20.8104
    22.0702  22.0702  22.5470  22.5470  23.7022  23.7022  24.5178  24.5178
    25.3692  25.3692  26.4125  26.4125  26.6483  26.6483  27.2645  27.2645
    29.4662  29.4662  29.9762  29.9762  31.6009  31.6009  31.7913  31.7913
    32.3946  32.3946  33.0275  33.0275  33.7607  33.7607  33.9107  33.9107
    34.2117  34.2117  35.9152  35.9152  36.5564  36.5564  36.8121  36.8121
    37.9762  37.9762  38.1504  38.1504  38.8284  38.8284  39.0530  39.0530
    40.9512  40.9512  41.1264  41.1264  41.9340  41.9340  43.0476  43.0476
    43.7001  43.7001  43.9619  43.9619  44.8611  44.8611  44.9985  44.9985
    45.8668  45.8668  47.1795  47.1795  47.7063  47.7063  47.8225  47.8225

          k =-0.5000 0.8145 0.0000 (  9418 PWs)   bands (ev):

   -24.5003 -24.5003 -22.9289 -22.9289 -13.8621 -13.8621  -8.4000  -8.4000
    -7.0221  -7.0221  -4.2994  -4.2994  -4.1912  -4.1912  -3.6689  -3.6689
    -2.7062  -2.7062  -2.0705  -2.0705  -1.8359  -1.8359  -0.0764  -0.0764
     6.5187   6.5187   7.7213   7.7213   9.0290   9.0290  10.2885  10.2885
    11.4247  11.4247  12.4256  12.4256  13.2485  13.2485  14.3226  14.3226
    17.1707  17.1707  17.6384  17.6384  20.3681  20.3681  20.5936  20.5936
    21.5194  21.5194  22.5816  22.5816  23.6690  23.6690  24.5498  24.5498
    25.4680  25.4680  26.4112  26.4112  26.6985  26.6985  27.0991  27.0991
    29.8961  29.8961  30.2603  30.2603  31.2606  31.2606  31.9118  31.9118
    32.7685  32.7685  32.8564  32.8564  33.3982  33.3982  34.0024  34.0024
    34.2195  34.2195  35.8025  35.8025  36.3709  36.3709  37.0716  37.0716
    38.0010  38.0011  38.0645  38.0645  38.7666  38.7666  39.5559  39.5559
    41.0059  41.0059  41.0667  41.0667  41.5213  41.5213  42.8841  42.8841
    43.5033  43.5033  43.9532  43.9532  45.0764  45.0765  45.1219  45.1219
    45.8561  45.8561  46.7437  46.7437  47.9128  47.9128  48.0258  48.0258

          k =-0.5000 0.9773 0.0000 (  9418 PWs)   bands (ev):

   -24.5003 -24.5003 -22.9289 -22.9289 -13.8621 -13.8621  -8.4000  -8.4000
    -7.0221  -7.0221  -4.2994  -4.2994  -4.1912  -4.1912  -3.6689  -3.6689
    -2.7062  -2.7062  -2.0705  -2.0705  -1.8359  -1.8359  -0.0764  -0.0764
     6.5187   6.5187   7.7213   7.7213   9.0290   9.0290  10.2885  10.2885
    11.4247  11.4247  12.4256  12.4256  13.2485  13.2485  14.3226  14.3226
    17.1707  17.1707  17.6384  17.6384  20.3681  20.3681  20.5936  20.5936
    21.5194  21.5194  22.5816  22.5816  23.6690  23.6690  24.5498  24.5498
    25.4680  25.4680  26.4112  26.4112  26.6985  26.6985  27.0991  27.0991
    29.8961  29.8961  30.2603  30.2603  31.2606  31.2606  31.9118  31.9118
    32.7685  32.7685  32.8564  32.8564  33.3982  33.3982  34.0024  34.0024
    34.2195  34.2195  35.8025  35.8025  36.3709  36.3709  37.0716  37.0716
    38.0010  38.0011  38.0645  38.0645  38.7666  38.7666  39.5559  39.5559
    41.0059  41.0059  41.0667  41.0667  41.5213  41.5213  42.8841  42.8841
    43.5033  43.5033  43.9532  43.9532  45.0764  45.0765  45.1219  45.1219
    45.8561  45.8561  46.7437  46.7437  47.9128  47.9128  48.0258  48.0258

          k =-0.5000 1.1402 0.0000 (  9412 PWs)   bands (ev):

   -24.5008 -24.5008 -22.9290 -22.9290 -13.8522 -13.8522  -8.4145  -8.4145
    -7.0071  -7.0071  -4.3784  -4.3784  -4.1922  -4.1922  -3.6803  -3.6803
    -2.6060  -2.6060  -2.0993  -2.0993  -1.8360  -1.8360  -0.0741  -0.0741
     6.5568   6.5568   7.7743   7.7743   8.9809   8.9809  10.2657  10.2657
    11.5385  11.5385  12.4229  12.4229  13.2009  13.2009  14.1893  14.1893
    16.8161  16.8161  18.0260  18.0260  19.9255  19.9255  20.8104  20.8104
    22.0702  22.0702  22.5470  22.5470  23.7022  23.7022  24.5178  24.5178
    25.3692  25.3692  26.4125  26.4125  26.6483  26.6483  27.2645  27.2645
    29.4662  29.4662  29.9762  29.9762  31.6009  31.6009  31.7913  31.7913
    32.3946  32.3946  33.0275  33.0275  33.7607  33.7607  33.9107  33.9107
    34.2117  34.2117  35.9152  35.9152  36.5564  36.5564  36.8121  36.8121
    37.9762  37.9762  38.1504  38.1504  38.8284  38.8284  39.0530  39.0530
    40.9512  40.9512  41.1264  41.1264  41.9340  41.9340  43.0476  43.0476
    43.7001  43.7001  43.9619  43.9619  44.8611  44.8611  44.9985  44.9985
    45.8668  45.8668  47.1795  47.1795  47.7063  47.7063  47.8225  47.8225

          k =-0.5000 1.3031 0.0000 (  9438 PWs)   bands (ev):

   -24.5016 -24.5016 -22.9292 -22.9292 -13.8354 -13.8354  -8.4394  -8.4394
    -6.9806  -6.9806  -4.4941  -4.4941  -4.1938  -4.1938  -3.7016  -3.7016
    -2.4566  -2.4566  -2.1430  -2.1430  -1.8361  -1.8361  -0.0703  -0.0703
     6.5888   6.5888   7.9181   7.9181   8.9055   8.9055  10.2471  10.2471
    11.6309  11.6309  12.4183  12.4183  13.1671  13.1671  13.9816  13.9816
    16.5805  16.5805  18.1333  18.1333  19.7590  19.7590  21.1875  21.1875
    22.2018  22.2018  22.9414  22.9414  23.7600  23.7600  24.4287  24.4287
    25.1745  25.1745  26.4139  26.4139  26.5072  26.5072  27.4388  27.4388
    29.0101  29.0101  29.8000  29.8000  31.5440  31.5440  31.7132  31.7132
    32.4089  32.4089  33.3468  33.3468  33.7056  33.7056  34.0637  34.0637
    34.4238  34.4238  35.0156  35.0156  36.5494  36.5494  37.3100  37.3100
    37.5255  37.5255  38.0276  38.0276  38.7889  38.7889  39.7988  39.7988
    40.8610  40.8610  40.9442  40.9442  42.3586  42.3586  42.7120  42.7120
    43.6749  43.6749  44.6102  44.6102  44.8268  44.8268  44.8818  44.8818
    46.0726  46.0726  47.3135  47.3135  47.3805  47.3805  47.8157  47.8157

          k =-0.5000 1.4660 0.0000 (  9404 PWs)   bands (ev):

   -24.5024 -24.5024 -22.9295 -22.9295 -13.8170 -13.8170  -8.4674  -8.4674
    -6.9500  -6.9500  -4.6031  -4.6031  -4.1956  -4.1956  -3.7274  -3.7274
    -2.3265  -2.3265  -2.1715  -2.1715  -1.8362  -1.8361  -0.0661  -0.0661
     6.5818   6.5818   8.1676   8.1676   8.8291   8.8291  10.2110  10.2110
    11.6110  11.6110  12.4133  12.4133  13.1486  13.1486  13.8506  13.8506
    16.4467  16.4467  17.8797  17.8797  20.0196  20.0196  21.6410  21.6411
    22.1254  22.1254  23.3666  23.3666  23.8257  23.8257  24.3425  24.3425
    24.9377  24.9378  26.0766  26.0766  26.4146  26.4146  27.7656  27.7656
    28.6468  28.6468  30.0565  30.0565  31.2851  31.2851  31.6269  31.6269
    32.4626  32.4626  33.1839  33.1839  33.4706  33.4706  34.2693  34.2693
    34.4524  34.4524  35.0188  35.0188  36.5683  36.5683  36.9356  36.9356
    37.3396  37.3396  38.4639  38.4639  38.7015  38.7015  39.4812  39.4812
    40.6769  40.6769  41.8141  41.8141  42.6366  42.6366  43.1251  43.1252
    43.3115  43.3115  44.5958  44.5958  44.8613  44.8613  44.9630  44.9630
    46.5156  46.5156  46.7999  46.8000  46.9402  46.9402  48.0517  48.0517

          k =-0.5000 1.6289 0.0000 (  9394 PWs)   bands (ev):

   -24.5031 -24.5031 -22.9297 -22.9297 -13.8028 -13.8028  -8.4893  -8.4893
    -6.9254  -6.9254  -4.6780  -4.6780  -4.1969  -4.1969  -3.7488  -3.7488
    -2.2874  -2.2874  -2.1390  -2.1390  -1.8362  -1.8362  -0.0628  -0.0628
     6.5539   6.5539   8.4571   8.4571   8.7614   8.7614  10.1249  10.1249
    11.5473  11.5473  12.4095  12.4095  13.0654  13.0654  13.8969  13.8969
    16.3730  16.3730  17.5819  17.5819  20.3787  20.3787  22.0042  22.0042
    22.1747  22.1747  23.3519  23.3519  23.8782  23.8782  24.4350  24.4350
    24.6905  24.6905  25.5967  25.5967  26.4149  26.4149  28.4145  28.4145
    28.4286  28.4286  30.1841  30.1841  31.0662  31.0662  31.5247  31.5247
    32.1350  32.1350  33.0472  33.0472  33.2267  33.2267  34.1796  34.1796
    35.1084  35.1084  35.2667  35.2667  36.3133  36.3133  36.7492  36.7492
    37.0583  37.0583  38.5062  38.5062  38.9632  38.9632  39.4022  39.4022
    40.4043  40.4043  41.7219  41.7219  43.0209  43.0209  43.0781  43.0781
    44.0401  44.0401  44.5939  44.5939  44.9696  44.9696  45.3937  45.3937
    46.2300  46.2300  46.3766  46.3766  47.0702  47.0702  47.7313  47.7313

          k =-0.5000 1.7918 0.0000 (  9396 PWs)   bands (ev):

   -24.5033 -24.5033 -22.9298 -22.9298 -13.7974 -13.7974  -8.4976  -8.4976
    -6.9159  -6.9159  -4.7045  -4.7045  -4.1974  -4.1974  -3.7571  -3.7571
    -2.2895  -2.2895  -2.1113  -2.1113  -1.8362  -1.8362  -0.0616  -0.0616
     6.5397   6.5397   8.6538   8.6538   8.6775   8.6775  10.0634  10.0634
    11.5222  11.5222  12.4081  12.4081  13.0128  13.0128  13.9516  13.9516
    16.3461  16.3461  17.4605  17.4605  20.5385  20.5385  22.0832  22.0832
    22.3205  22.3205  23.2339  23.2339  23.8982  23.8982  24.4739  24.4739
    24.5905  24.5905  25.4144  25.4144  26.4150  26.4150  28.3344  28.3344
    29.1613  29.1613  29.6013  29.6013  31.1025  31.1025  31.4844  31.4844
    32.0353  32.0353  32.9994  32.9994  33.2540  33.2540  34.0964  34.0964
    35.1065  35.1065  35.7129  35.7129  36.0897  36.0897  36.8149  36.8149
    36.8311  36.8311  38.3796  38.3796  39.1734  39.1734  39.4585  39.4585
    40.2628  40.2628  41.6451  41.6451  42.9840  42.9840  43.0599  43.0599
    44.2065  44.2065  44.6215  44.6215  45.1579  45.1579  45.7283  45.7283
    45.8613  45.8613  46.8993  46.8993  47.2360  47.2361  47.4761  47.4761

          k =-0.5000 0.0000 0.8649 (  9450 PWs)   bands (ev):

   -24.2621 -24.2621 -22.7655 -22.7655 -13.0208 -13.0208  -8.4087  -8.4087
    -6.5149  -6.5149  -6.2791  -6.2791  -4.7196  -4.7196  -3.7831  -3.7831
    -2.5706  -2.5706  -2.4656  -2.4656  -2.1393  -2.1393  -1.3889  -1.3889
     8.1594   8.1594   8.9729   8.9729   9.6579   9.6579  10.4023  10.4023
    11.4673  11.4673  12.9904  12.9904  14.6400  14.6400  14.8252  14.8252
    16.6037  16.6037  16.7268  16.7269  18.3824  18.3824  18.9077  18.9077
    21.0000  21.0000  21.9508  21.9508  23.0499  23.0499  24.0755  24.0755
    24.5301  24.5301  24.8404  24.8404  25.9808  25.9808  26.4205  26.4205
    28.6295  28.6295  29.1801  29.1801  29.3039  29.3039  30.4511  30.4511
    31.5151  31.5151  33.4255  33.4255  34.1193  34.1193  35.1377  35.1377
    36.1438  36.1438  36.5218  36.5218  37.2846  37.2846  38.3301  38.3301
    38.9938  38.9938  39.2745  39.2745  39.6563  39.6563  40.3939  40.3939
    41.1818  41.1818  42.7088  42.7088  43.1060  43.1060  44.1254  44.1254
    44.8898  44.8898  45.6242  45.6242  45.8624  45.8624  46.7922  46.7922
    47.1685  47.1685  47.9381  47.9381  48.7350  48.7350  49.0299  49.0299

          k =-0.5000 0.1629 0.8649 (  9438 PWs)   bands (ev):

   -24.2620 -24.2620 -22.7655 -22.7655 -13.0244 -13.0244  -8.4017  -8.4017
    -6.5220  -6.5220  -6.2835  -6.2835  -4.7091  -4.7091  -3.7727  -3.7727
    -2.5863  -2.5863  -2.4738  -2.4738  -2.1298  -2.1298  -1.3808  -1.3808
     8.1494   8.1494   8.9240   8.9240   9.6712   9.6712  10.4756  10.4756
    11.4461  11.4461  12.9905  12.9905  14.5736  14.5736  14.7998  14.7998
    16.6660  16.6660  16.7847  16.7847  18.4068  18.4068  18.9234  18.9234
    20.9809  20.9809  21.9298  21.9298  22.9333  22.9333  23.9372  23.9372
    24.5021  24.5021  24.8744  24.8744  25.8788  25.8788  26.7748  26.7748
    28.1512  28.1512  29.1188  29.1188  29.7792  29.7792  30.5723  30.5723
    31.6560  31.6560  32.9428  32.9428  34.5304  34.5304  35.1063  35.1063
    36.0543  36.0543  36.7076  36.7076  37.3145  37.3145  38.3281  38.3281
    38.7478  38.7478  39.2948  39.2948  39.8162  39.8162  40.5009  40.5009
    41.3336  41.3336  42.6980  42.6980  43.0544  43.0544  44.0164  44.0164
    44.7043  44.7043  44.9933  44.9933  45.8685  45.8685  46.7118  46.7118
    47.6274  47.6274  47.8602  47.8602  48.8096  48.8096  49.4850  49.4850

          k =-0.5000 0.3258 0.8649 (  9452 PWs)   bands (ev):

   -24.2615 -24.2615 -22.7654 -22.7654 -13.0340 -13.0340  -8.3831  -8.3831
    -6.5404  -6.5404  -6.2954  -6.2954  -4.6816  -4.6816  -3.7446  -3.7446
    -2.6257  -2.6257  -2.4959  -2.4959  -2.1057  -2.1057  -1.3608  -1.3608
     8.1133   8.1133   8.8290   8.8290   9.7035   9.7035  10.6457  10.6457
    11.3969  11.3969  12.9750  12.9750  14.4197  14.4197  14.7470  14.7470
    16.7978  16.7978  16.9583  16.9583  18.4058  18.4058  19.0501  19.0501
    20.9276  20.9276  21.7714  21.7714  22.7521  22.7521  23.6942  23.6942
    24.3274  24.3274  24.8296  24.8296  26.0483  26.0483  26.9502  26.9502
    27.9285  27.9285  29.2360  29.2360  30.0801  30.0801  30.7879  30.7879
    31.9995  31.9995  32.5159  32.5159  34.8351  34.8351  35.1708  35.1708
    35.9032  35.9032  37.0656  37.0656  37.2797  37.2797  38.2239  38.2239
    38.6055  38.6055  39.3083  39.3083  40.0338  40.0338  40.7696  40.7696
    41.5506  41.5506  42.5983  42.5983  42.9290  42.9290  43.3432  43.3432
    44.3919  44.3919  44.6699  44.6699  45.9821  45.9821  46.8421  46.8421
    47.4773  47.4773  48.1067  48.1068  48.9309  48.9309  49.4543  49.4543

          k =-0.5000 0.4887 0.8649 (  9444 PWs)   bands (ev):

   -24.2609 -24.2609 -22.7652 -22.7652 -13.0466 -13.0466  -8.3586  -8.3586
    -6.5631  -6.5631  -6.3116  -6.3116  -4.6466  -4.6466  -3.7071  -3.7071
    -2.6728  -2.6728  -2.5242  -2.5242  -2.0766  -2.0766  -1.3378  -1.3378
     8.0464   8.0464   8.7646   8.7646   9.7380   9.7380  10.8268  10.8268
    11.3531  11.3531  12.9181  12.9181  14.2594  14.2594  14.7066  14.7066
    16.9261  16.9261  17.2261  17.2261  18.3154  18.3154  19.3354  19.3354
    20.8154  20.8154  21.5061  21.5061  22.5529  22.5529  23.5347  23.5347
    24.0671  24.0671  24.7104  24.7104  26.1877  26.1877  26.7458  26.7458
    28.4727  28.4727  29.2984  29.2985  30.1320  30.1320  31.0665  31.0665
    31.8611  31.8611  33.0566  33.0566  34.7958  34.7958  35.3890  35.3890
    35.6549  35.6549  37.0527  37.0527  37.5350  37.5350  37.9558  37.9558
    38.6766  38.6766  39.4415  39.4415  40.2336  40.2336  40.5902  40.5902
    41.5612  41.5613  42.4756  42.4756  42.7532  42.7532  43.3046  43.3046
    44.2675  44.2675  44.8369  44.8369  45.9903  45.9903  46.8541  46.8541
    47.4984  47.4984  48.1811  48.1811  48.4471  48.4471  49.1500  49.1500

          k =-0.5000 0.6516 0.8649 (  9432 PWs)   bands (ev):

   -24.2604 -24.2604 -22.7650 -22.7650 -13.0581 -13.0581  -8.3360  -8.3360
    -6.5827  -6.5827  -6.3272  -6.3272  -4.6154  -4.6154  -3.6717  -3.6717
    -2.7129  -2.7129  -2.5495  -2.5495  -2.0517  -2.0517  -1.3195  -1.3195
     7.9700   7.9700   8.7487   8.7487   9.7588   9.7588  10.9608  10.9608
    11.3405  11.3405  12.8287  12.8287  14.1437  14.1437  14.6933  14.6933
    17.0216  17.0216  17.5435  17.5435  18.1947  18.1947  19.5760  19.5760
    20.7282  20.7282  21.3366  21.3366  22.2378  22.2378  23.4662  23.4662
    23.8293  23.8293  24.5841  24.5841  25.9873  25.9873  27.0671  27.0671
    28.6921  28.6921  29.2917  29.2918  30.2252  30.2252  31.3409  31.3409
    32.1222  32.1222  33.5725  33.5725  34.7355  34.7355  35.1190  35.1190
    35.6850  35.6850  36.9182  36.9182  37.5089  37.5089  37.8522  37.8522
    38.7202  38.7202  39.3828  39.3828  40.3211  40.3211  40.5733  40.5733
    41.4083  41.4083  42.3237  42.3237  42.9135  42.9135  43.7226  43.7226
    44.5326  44.5327  45.0325  45.0325  45.9352  45.9352  46.6643  46.6643
    47.3038  47.3038  47.9719  47.9719  48.2432  48.2432  49.0511  49.0511

          k =-0.5000 0.8145 0.8649 (  9474 PWs)   bands (ev):

   -24.2601 -24.2601 -22.7649 -22.7649 -13.0648 -13.0648  -8.3225  -8.3225
    -6.5937  -6.5937  -6.3367  -6.3367  -4.5973  -4.5973  -3.6502  -3.6502
    -2.7356  -2.7356  -2.5642  -2.5642  -2.0375  -2.0375  -1.3098  -1.3098
     7.9204   7.9204   8.7540   8.7540   9.7645   9.7645  11.0281  11.0281
    11.3478  11.3478  12.7592  12.7592  14.0864  14.0864  14.6944  14.6944
    17.0716  17.0716  17.8294  17.8294  18.0786  18.0786  19.5570  19.5570
    20.9268  20.9268  21.2305  21.2305  21.9203  21.9203  23.3292  23.3292
    23.8019  23.8019  24.4733  24.4733  25.8897  25.8897  27.4743  27.4743
    28.3783  28.3783  29.3105  29.3105  30.4694  30.4694  31.4415  31.4415
    32.8039  32.8039  33.5793  33.5793  34.6629  34.6629  34.9892  34.9892
    35.6001  35.6001  36.5673  36.5673  37.2682  37.2682  38.0673  38.0673
    39.1171  39.1171  39.2230  39.2230  40.0847  40.0847  40.5062  40.5063
    41.4641  41.4641  42.2450  42.2450  43.4031  43.4031  44.1470  44.1470
    44.5623  44.5623  45.0346  45.0347  45.8170  45.8170  46.7192  46.7192
    46.7859  46.7859  48.0777  48.0777  48.1735  48.1735  49.0744  49.0744

          k =-0.5000 0.9773 0.8649 (  9474 PWs)   bands (ev):

   -24.2601 -24.2601 -22.7649 -22.7649 -13.0648 -13.0648  -8.3225  -8.3225
    -6.5937  -6.5937  -6.3367  -6.3367  -4.5973  -4.5973  -3.6502  -3.6502
    -2.7356  -2.7356  -2.5642  -2.5642  -2.0375  -2.0375  -1.3098  -1.3098
     7.9204   7.9204   8.7540   8.7540   9.7645   9.7645  11.0281  11.0281
    11.3478  11.3478  12.7592  12.7592  14.0864  14.0864  14.6944  14.6944
    17.0716  17.0716  17.8294  17.8294  18.0786  18.0786  19.5570  19.5570
    20.9268  20.9268  21.2305  21.2305  21.9203  21.9203  23.3292  23.3292
    23.8019  23.8019  24.4733  24.4733  25.8897  25.8897  27.4743  27.4743
    28.3783  28.3783  29.3105  29.3105  30.4694  30.4694  31.4415  31.4415
    32.8039  32.8039  33.5793  33.5793  34.6629  34.6629  34.9892  34.9892
    35.6001  35.6001  36.5673  36.5673  37.2682  37.2682  38.0673  38.0673
    39.1171  39.1171  39.2230  39.2230  40.0847  40.0847  40.5062  40.5063
    41.4641  41.4641  42.2450  42.2450  43.4031  43.4031  44.1470  44.1470
    44.5623  44.5623  45.0346  45.0347  45.8170  45.8170  46.7192  46.7192
    46.7859  46.7859  48.0777  48.0777  48.1735  48.1735  49.0744  49.0744

          k =-0.5000 1.1402 0.8649 (  9432 PWs)   bands (ev):

   -24.2604 -24.2604 -22.7650 -22.7650 -13.0581 -13.0581  -8.3360  -8.3360
    -6.5827  -6.5827  -6.3272  -6.3272  -4.6154  -4.6154  -3.6717  -3.6717
    -2.7129  -2.7129  -2.5495  -2.5495  -2.0517  -2.0517  -1.3195  -1.3195
     7.9700   7.9700   8.7487   8.7487   9.7588   9.7588  10.9608  10.9608
    11.3405  11.3405  12.8287  12.8287  14.1437  14.1437  14.6933  14.6933
    17.0216  17.0216  17.5435  17.5435  18.1947  18.1947  19.5760  19.5760
    20.7282  20.7282  21.3366  21.3366  22.2378  22.2378  23.4662  23.4662
    23.8293  23.8293  24.5841  24.5841  25.9873  25.9873  27.0671  27.0671
    28.6921  28.6921  29.2917  29.2918  30.2252  30.2252  31.3409  31.3409
    32.1222  32.1222  33.5725  33.5725  34.7355  34.7355  35.1190  35.1190
    35.6850  35.6850  36.9182  36.9182  37.5089  37.5089  37.8522  37.8522
    38.7202  38.7202  39.3828  39.3828  40.3211  40.3211  40.5733  40.5733
    41.4083  41.4083  42.3237  42.3237  42.9135  42.9135  43.7226  43.7226
    44.5326  44.5327  45.0325  45.0325  45.9352  45.9352  46.6643  46.6643
    47.3038  47.3038  47.9719  47.9719  48.2432  48.2432  49.0511  49.0511

          k =-0.5000 1.3031 0.8649 (  9444 PWs)   bands (ev):

   -24.2609 -24.2609 -22.7652 -22.7652 -13.0466 -13.0466  -8.3586  -8.3586
    -6.5631  -6.5631  -6.3116  -6.3116  -4.6466  -4.6466  -3.7071  -3.7071
    -2.6728  -2.6728  -2.5242  -2.5242  -2.0766  -2.0766  -1.3378  -1.3378
     8.0464   8.0464   8.7646   8.7646   9.7380   9.7380  10.8268  10.8268
    11.3531  11.3531  12.9181  12.9181  14.2594  14.2594  14.7066  14.7066
    16.9261  16.9261  17.2261  17.2261  18.3154  18.3154  19.3354  19.3354
    20.8154  20.8154  21.5061  21.5061  22.5529  22.5529  23.5347  23.5347
    24.0671  24.0671  24.7104  24.7104  26.1877  26.1877  26.7458  26.7458
    28.4727  28.4727  29.2984  29.2985  30.1320  30.1320  31.0665  31.0665
    31.8611  31.8611  33.0566  33.0566  34.7958  34.7958  35.3890  35.3890
    35.6549  35.6549  37.0527  37.0527  37.5350  37.5350  37.9558  37.9558
    38.6766  38.6766  39.4415  39.4415  40.2336  40.2336  40.5902  40.5902
    41.5612  41.5613  42.4756  42.4756  42.7532  42.7532  43.3046  43.3046
    44.2675  44.2675  44.8369  44.8369  45.9903  45.9903  46.8541  46.8541
    47.4984  47.4984  48.1811  48.1811  48.4471  48.4471  49.1500  49.1500

          k =-0.5000 1.4660 0.8649 (  9452 PWs)   bands (ev):

   -24.2615 -24.2615 -22.7654 -22.7654 -13.0340 -13.0340  -8.3831  -8.3831
    -6.5404  -6.5404  -6.2954  -6.2954  -4.6816  -4.6816  -3.7446  -3.7446
    -2.6257  -2.6257  -2.4959  -2.4959  -2.1057  -2.1057  -1.3608  -1.3608
     8.1133   8.1133   8.8290   8.8290   9.7035   9.7035  10.6457  10.6457
    11.3969  11.3969  12.9750  12.9750  14.4197  14.4197  14.7470  14.7470
    16.7978  16.7978  16.9583  16.9583  18.4058  18.4058  19.0501  19.0501
    20.9276  20.9276  21.7714  21.7714  22.7521  22.7521  23.6942  23.6942
    24.3274  24.3274  24.8296  24.8296  26.0483  26.0483  26.9502  26.9502
    27.9285  27.9285  29.2360  29.2360  30.0801  30.0801  30.7879  30.7879
    31.9995  31.9995  32.5159  32.5159  34.8351  34.8351  35.1708  35.1708
    35.9032  35.9032  37.0656  37.0656  37.2797  37.2797  38.2239  38.2239
    38.6055  38.6055  39.3083  39.3083  40.0338  40.0338  40.7696  40.7696
    41.5506  41.5506  42.5983  42.5983  42.9290  42.9290  43.3432  43.3432
    44.3919  44.3919  44.6699  44.6699  45.9821  45.9821  46.8421  46.8421
    47.4773  47.4773  48.1067  48.1068  48.9309  48.9309  49.4543  49.4543

          k =-0.5000 1.6289 0.8649 (  9438 PWs)   bands (ev):

   -24.2620 -24.2620 -22.7655 -22.7655 -13.0244 -13.0244  -8.4017  -8.4017
    -6.5220  -6.5220  -6.2835  -6.2835  -4.7091  -4.7091  -3.7727  -3.7727
    -2.5863  -2.5863  -2.4738  -2.4738  -2.1298  -2.1298  -1.3808  -1.3808
     8.1494   8.1494   8.9240   8.9240   9.6712   9.6712  10.4756  10.4756
    11.4461  11.4461  12.9905  12.9905  14.5736  14.5736  14.7998  14.7998
    16.6660  16.6660  16.7847  16.7847  18.4068  18.4068  18.9234  18.9234
    20.9809  20.9809  21.9298  21.9298  22.9333  22.9333  23.9372  23.9372
    24.5021  24.5021  24.8744  24.8744  25.8788  25.8788  26.7748  26.7748
    28.1512  28.1512  29.1188  29.1188  29.7792  29.7792  30.5723  30.5723
    31.6560  31.6560  32.9428  32.9428  34.5304  34.5304  35.1063  35.1063
    36.0543  36.0543  36.7076  36.7076  37.3145  37.3145  38.3281  38.3281
    38.7478  38.7478  39.2948  39.2948  39.8162  39.8162  40.5009  40.5009
    41.3336  41.3336  42.6980  42.6980  43.0544  43.0544  44.0164  44.0164
    44.7043  44.7043  44.9933  44.9933  45.8685  45.8685  46.7118  46.7118
    47.6274  47.6274  47.8602  47.8602  48.8096  48.8096  49.4850  49.4850

          k =-0.5000 1.7918 0.8649 (  9450 PWs)   bands (ev):

   -24.2621 -24.2621 -22.7655 -22.7655 -13.0208 -13.0208  -8.4087  -8.4087
    -6.5149  -6.5149  -6.2791  -6.2791  -4.7196  -4.7196  -3.7831  -3.7831
    -2.5706  -2.5706  -2.4656  -2.4656  -2.1393  -2.1393  -1.3889  -1.3889
     8.1594   8.1594   8.9729   8.9729   9.6579   9.6579  10.4023  10.4023
    11.4673  11.4673  12.9904  12.9904  14.6400  14.6400  14.8252  14.8252
    16.6037  16.6037  16.7268  16.7269  18.3824  18.3824  18.9077  18.9077
    21.0000  21.0000  21.9508  21.9508  23.0499  23.0499  24.0755  24.0755
    24.5301  24.5301  24.8404  24.8404  25.9808  25.9808  26.4205  26.4205
    28.6295  28.6295  29.1801  29.1801  29.3039  29.3039  30.4511  30.4511
    31.5151  31.5151  33.4255  33.4255  34.1193  34.1193  35.1377  35.1377
    36.1438  36.1438  36.5218  36.5218  37.2846  37.2846  38.3301  38.3301
    38.9938  38.9938  39.2745  39.2745  39.6563  39.6563  40.3939  40.3939
    41.1818  41.1818  42.7088  42.7088  43.1060  43.1060  44.1254  44.1254
    44.8898  44.8898  45.6242  45.6242  45.8624  45.8624  46.7922  46.7922
    47.1685  47.1685  47.9381  47.9381  48.7350  48.7350  49.0299  49.0299

          k =-0.5000 0.0000-1.7297 (  9516 PWs)   bands (ev):

   -24.0038 -24.0038 -22.5942 -22.5942 -11.2875 -11.2875 -10.2445 -10.2445
    -6.4085  -6.4085  -6.0508  -6.0508  -5.7068  -5.7068  -4.2691  -4.2691
    -2.9254  -2.9254  -2.3589  -2.3589  -2.1727  -2.1727  -1.9050  -1.9050
     7.8569   7.8569   9.1354   9.1354  10.8196  10.8196  11.4935  11.4935
    11.5684  11.5684  12.6524  12.6524  14.7517  14.7517  15.9734  15.9734
    15.9799  15.9799  17.4364  17.4364  17.7028  17.7028  18.8806  18.8806
    19.5929  19.5929  20.5707  20.5707  22.2011  22.2011  22.7364  22.7364
    23.9639  23.9639  24.7134  24.7135  25.9070  25.9070  26.2209  26.2209
    27.5444  27.5444  28.8961  28.8961  29.2135  29.2135  29.5825  29.5825
    31.2502  31.2502  31.3755  31.3755  32.9947  32.9947  35.3170  35.3170
    36.4200  36.4200  36.7332  36.7332  36.8928  36.8928  37.6024  37.6024
    39.7869  39.7869  39.8893  39.8893  40.8553  40.8553  41.4249  41.4249
    42.2107  42.2107  44.0654  44.0655  44.5331  44.5331  45.7874  45.7874
    46.8036  46.8036  47.4659  47.4659  47.9772  47.9772  49.0466  49.0466
    50.1505  50.1506  50.4970  50.4970  51.5629  51.5629  51.5935  51.5935

          k =-0.5000 0.1629-1.7297 (  9472 PWs)   bands (ev):

   -24.0037 -24.0037 -22.5942 -22.5942 -11.2850 -11.2850 -10.2469 -10.2469
    -6.4098  -6.4098  -6.0508  -6.0508  -5.7240  -5.7240  -4.2607  -4.2607
    -2.9165  -2.9165  -2.3722  -2.3722  -2.1735  -2.1735  -1.8835  -1.8835
     7.8777   7.8777   9.1119   9.1119  10.8494  10.8494  11.5209  11.5209
    11.5713  11.5713  12.6828  12.6828  14.6587  14.6587  15.8989  15.8989
    15.9711  15.9711  17.3666  17.3666  17.7073  17.7073  18.9649  18.9649
    19.6778  19.6778  20.5023  20.5023  22.1724  22.1724  22.6124  22.6124
    24.1040  24.1040  24.8275  24.8275  25.9128  25.9128  25.9713  25.9713
    27.7956  27.7956  28.8790  28.8791  29.2693  29.2693  29.5886  29.5886
    30.8173  30.8173  31.4912  31.4912  33.6611  33.6611  34.8190  34.8191
    36.2246  36.2246  36.6051  36.6051  37.3374  37.3374  37.4557  37.4557
    39.8604  39.8604  40.4663  40.4663  40.7417  40.7417  41.6616  41.6616
    42.2822  42.2822  44.0952  44.0952  44.3575  44.3575  45.3324  45.3324
    46.7802  46.7802  47.2965  47.2965  47.5968  47.5968  49.5170  49.5170
    49.7729  49.7729  50.0643  50.0643  51.3523  51.3523  51.6294  51.6294

          k =-0.5000 0.3258-1.7297 (  9448 PWs)   bands (ev):

   -24.0035 -24.0035 -22.5941 -22.5941 -11.2782 -11.2782 -10.2534 -10.2534
    -6.4133  -6.4133  -6.0508  -6.0508  -5.7694  -5.7694  -4.2379  -4.2379
    -2.8925  -2.8925  -2.4075  -2.4075  -2.1758  -2.1758  -1.8273  -1.8272
     7.9335   7.9335   9.0528   9.0528  10.9292  10.9292  11.5790  11.5790
    11.5926  11.5927  12.7744  12.7744  14.4139  14.4139  15.6993  15.6993
    15.9775  15.9775  17.1637  17.1637  17.7186  17.7186  19.0769  19.0769
    19.8615  19.8615  20.5011  20.5011  22.1269  22.1269  22.3978  22.3978
    24.2491  24.2491  24.9785  24.9785  25.6988  25.6988  25.9836  25.9836
    28.0476  28.0476  28.8555  28.8555  29.1346  29.1346  29.6124  29.6124
    30.8652  30.8652  31.7243  31.7243  34.1570  34.1570  34.2269  34.2269
    36.0088  36.0088  36.7000  36.7000  37.0090  37.0090  38.2669  38.2669
    39.9835  39.9835  40.4284  40.4284  41.4556  41.4556  42.2770  42.2770
    42.4760  42.4760  43.9327  43.9327  44.0232  44.0232  44.7850  44.7850
    46.3300  46.3300  46.4516  46.4516  47.5161  47.5161  48.8060  48.8060
    49.5257  49.5257  49.8625  49.8625  51.5290  51.5290  51.6742  51.6742

          k =-0.5000 0.4887-1.7297 (  9480 PWs)   bands (ev):

   -24.0032 -24.0032 -22.5940 -22.5940 -11.2694 -11.2694 -10.2618 -10.2618
    -6.4179  -6.4179  -6.0508  -6.0508  -5.8272  -5.8272  -4.2073  -4.2073
    -2.8609  -2.8609  -2.4538  -2.4538  -2.1789  -2.1789  -1.7559  -1.7559
     8.0059   8.0059   8.9845   8.9845  11.0318  11.0318  11.5911  11.5911
    11.6845  11.6845  12.9230  12.9230  14.1030  14.1030  15.4532  15.4532
    16.0024  16.0024  16.8677  16.8677  17.7361  17.7361  19.0294  19.0294
    19.9895  19.9895  20.8330  20.8330  22.0968  22.0968  22.3244  22.3244
    24.0590  24.0590  24.9298  24.9298  25.6682  25.6682  26.1861  26.1861
    27.8736  27.8737  28.8832  28.8832  29.1487  29.1487  29.5709  29.5709
    31.6792  31.6792  31.9225  31.9225  33.5363  33.5363  33.9872  33.9872
    36.2216  36.2216  36.8906  36.8906  37.3637  37.3637  38.9339  38.9339
    39.9967  39.9967  40.1198  40.1198  41.5860  41.5860  42.6344  42.6344
    43.1654  43.1654  43.3534  43.3534  44.1432  44.1432  44.8556  44.8556
    45.6615  45.6615  45.9113  45.9113  47.0786  47.0786  47.7939  47.7939
    49.5319  49.5319  49.7496  49.7496  51.0982  51.0982  51.3813  51.3813

          k =-0.5000 0.6516-1.7297 (  9436 PWs)   bands (ev):

   -24.0030 -24.0030 -22.5940 -22.5940 -11.2612 -11.2612 -10.2695 -10.2695
    -6.4221  -6.4221  -6.0508  -6.0508  -5.8787  -5.8787  -4.1782  -4.1782
    -2.8318  -2.8318  -2.4967  -2.4967  -2.1818  -2.1818  -1.6922  -1.6922
     8.0704   8.0704   8.9319   8.9319  11.1206  11.1206  11.6081  11.6081
    11.7695  11.7695  13.1031  13.1031  13.8230  13.8230  15.2107  15.2107
    16.0355  16.0355  16.5768  16.5768  17.7585  17.7585  18.9167  18.9167
    19.9858  19.9858  21.3689  21.3689  22.0964  22.0964  22.4530  22.4530
    23.6929  23.6929  24.7344  24.7344  25.5177  25.5177  26.4273  26.4273
    27.7400  27.7400  28.9543  28.9543  29.4102  29.4102  29.4367  29.4367
    32.0574  32.0574  32.2400  32.2400  33.2246  33.2246  34.1042  34.1042
    35.9894  35.9894  37.1867  37.1867  38.2590  38.2590  38.7136  38.7136
    39.7585  39.7585  40.3481  40.3481  41.4759  41.4759  42.3885  42.3885
    43.1066  43.1066  43.3693  43.3693  44.7514  44.7514  45.1461  45.1461
    45.4162  45.4162  45.5070  45.5070  46.7350  46.7350  47.6012  47.6012
    48.6897  48.6897  49.5879  49.5879  50.8522  50.8522  51.3982  51.3982

          k =-0.5000 0.8145-1.7297 (  9412 PWs)   bands (ev):

   -24.0028 -24.0028 -22.5939 -22.5939 -11.2563 -11.2563 -10.2741 -10.2741
    -6.4245  -6.4245  -6.0508  -6.0508  -5.9087  -5.9087  -4.1604  -4.1604
    -2.8144  -2.8144  -2.5227  -2.5227  -2.1835  -2.1835  -1.6551  -1.6551
     8.1067   8.1067   8.9062   8.9062  11.1686  11.1686  11.6234  11.6234
    11.8219  11.8219  13.2436  13.2436  13.6566  13.6566  15.0386  15.0386
    16.0584  16.0584  16.4023  16.4023  17.7764  17.7764  18.8460  18.8460
    19.9350  19.9350  21.7748  21.7748  22.1873  22.1873  22.6216  22.6216
    23.3438  23.3438  24.5599  24.5599  25.2888  25.2888  26.5871  26.5871
    27.7910  27.7910  28.9853  28.9853  29.2807  29.2807  29.6861  29.6861
    31.9867  31.9867  32.1177  32.1177  33.6008  33.6008  34.3517  34.3517
    36.3853  36.3853  37.3715  37.3715  37.6213  37.6213  38.3273  38.3273
    40.1588  40.1588  40.6088  40.6088  41.6947  41.6947  42.1251  42.1251
    42.9997  42.9997  43.2491  43.2491  44.6072  44.6072  45.0685  45.0685
    45.5292  45.5292  45.7885  45.7885  46.5709  46.5709  47.6490  47.6490
    48.7733  48.7733  49.0836  49.0836  50.7236  50.7236  51.4617  51.4617

          k =-0.5000 0.9773-1.7297 (  9412 PWs)   bands (ev):

   -24.0028 -24.0028 -22.5939 -22.5939 -11.2563 -11.2563 -10.2741 -10.2741
    -6.4245  -6.4245  -6.0508  -6.0508  -5.9087  -5.9087  -4.1604  -4.1604
    -2.8144  -2.8144  -2.5227  -2.5227  -2.1835  -2.1835  -1.6551  -1.6551
     8.1067   8.1067   8.9062   8.9062  11.1686  11.1686  11.6234  11.6234
    11.8219  11.8219  13.2436  13.2436  13.6566  13.6566  15.0386  15.0386
    16.0584  16.0584  16.4023  16.4023  17.7764  17.7764  18.8460  18.8460
    19.9350  19.9350  21.7748  21.7748  22.1873  22.1873  22.6216  22.6216
    23.3438  23.3438  24.5599  24.5599  25.2888  25.2888  26.5871  26.5871
    27.7910  27.7910  28.9853  28.9853  29.2807  29.2807  29.6861  29.6861
    31.9867  31.9867  32.1177  32.1177  33.6008  33.6008  34.3517  34.3517
    36.3853  36.3853  37.3715  37.3715  37.6213  37.6213  38.3273  38.3273
    40.1588  40.1588  40.6088  40.6088  41.6947  41.6947  42.1251  42.1251
    42.9997  42.9997  43.2491  43.2491  44.6072  44.6072  45.0685  45.0685
    45.5292  45.5292  45.7885  45.7885  46.5709  46.5709  47.6490  47.6490
    48.7733  48.7733  49.0836  49.0836  50.7236  50.7236  51.4617  51.4617

          k =-0.5000 1.1402-1.7297 (  9436 PWs)   bands (ev):

   -24.0030 -24.0030 -22.5940 -22.5940 -11.2612 -11.2612 -10.2695 -10.2695
    -6.4221  -6.4221  -6.0508  -6.0508  -5.8787  -5.8787  -4.1782  -4.1782
    -2.8318  -2.8318  -2.4967  -2.4967  -2.1818  -2.1818  -1.6922  -1.6922
     8.0704   8.0704   8.9319   8.9319  11.1206  11.1206  11.6081  11.6081
    11.7695  11.7695  13.1031  13.1031  13.8230  13.8230  15.2107  15.2107
    16.0355  16.0355  16.5768  16.5768  17.7585  17.7585  18.9167  18.9167
    19.9858  19.9858  21.3689  21.3689  22.0964  22.0964  22.4530  22.4530
    23.6929  23.6929  24.7344  24.7344  25.5177  25.5177  26.4273  26.4273
    27.7400  27.7400  28.9543  28.9543  29.4102  29.4102  29.4367  29.4367
    32.0574  32.0574  32.2400  32.2400  33.2246  33.2246  34.1042  34.1042
    35.9894  35.9894  37.1867  37.1867  38.2590  38.2590  38.7136  38.7136
    39.7585  39.7585  40.3481  40.3481  41.4759  41.4759  42.3885  42.3885
    43.1066  43.1066  43.3693  43.3693  44.7514  44.7514  45.1461  45.1461
    45.4162  45.4162  45.5070  45.5070  46.7350  46.7350  47.6012  47.6012
    48.6897  48.6897  49.5879  49.5879  50.8522  50.8522  51.3982  51.3982

          k =-0.5000 1.3031-1.7297 (  9480 PWs)   bands (ev):

   -24.0032 -24.0032 -22.5940 -22.5940 -11.2694 -11.2694 -10.2618 -10.2618
    -6.4179  -6.4179  -6.0508  -6.0508  -5.8272  -5.8272  -4.2073  -4.2073
    -2.8609  -2.8609  -2.4538  -2.4538  -2.1789  -2.1789  -1.7559  -1.7559
     8.0059   8.0059   8.9845   8.9845  11.0318  11.0318  11.5911  11.5911
    11.6845  11.6845  12.9230  12.9230  14.1030  14.1030  15.4532  15.4532
    16.0024  16.0024  16.8677  16.8677  17.7361  17.7361  19.0294  19.0294
    19.9895  19.9895  20.8330  20.8330  22.0968  22.0968  22.3244  22.3244
    24.0590  24.0590  24.9298  24.9298  25.6682  25.6682  26.1861  26.1861
    27.8736  27.8737  28.8832  28.8832  29.1487  29.1487  29.5709  29.5709
    31.6792  31.6792  31.9225  31.9225  33.5363  33.5363  33.9872  33.9872
    36.2216  36.2216  36.8906  36.8906  37.3637  37.3637  38.9339  38.9339
    39.9967  39.9967  40.1198  40.1198  41.5860  41.5860  42.6344  42.6344
    43.1654  43.1654  43.3534  43.3534  44.1432  44.1432  44.8556  44.8556
    45.6615  45.6615  45.9113  45.9113  47.0786  47.0786  47.7939  47.7939
    49.5319  49.5319  49.7496  49.7496  51.0982  51.0982  51.3813  51.3813

          k =-0.5000 1.4660-1.7297 (  9448 PWs)   bands (ev):

   -24.0035 -24.0035 -22.5941 -22.5941 -11.2782 -11.2782 -10.2534 -10.2534
    -6.4133  -6.4133  -6.0508  -6.0508  -5.7694  -5.7694  -4.2379  -4.2379
    -2.8925  -2.8925  -2.4075  -2.4075  -2.1758  -2.1758  -1.8273  -1.8272
     7.9335   7.9335   9.0528   9.0528  10.9292  10.9292  11.5790  11.5790
    11.5926  11.5927  12.7744  12.7744  14.4139  14.4139  15.6993  15.6993
    15.9775  15.9775  17.1637  17.1637  17.7186  17.7186  19.0769  19.0769
    19.8615  19.8615  20.5011  20.5011  22.1269  22.1269  22.3978  22.3978
    24.2491  24.2491  24.9785  24.9785  25.6988  25.6988  25.9836  25.9836
    28.0476  28.0476  28.8555  28.8555  29.1346  29.1346  29.6124  29.6124
    30.8652  30.8652  31.7243  31.7243  34.1570  34.1570  34.2269  34.2269
    36.0088  36.0088  36.7000  36.7000  37.0090  37.0090  38.2669  38.2669
    39.9835  39.9835  40.4284  40.4284  41.4556  41.4556  42.2770  42.2770
    42.4760  42.4760  43.9327  43.9327  44.0232  44.0232  44.7850  44.7850
    46.3300  46.3300  46.4516  46.4516  47.5161  47.5161  48.8060  48.8060
    49.5257  49.5257  49.8625  49.8625  51.5290  51.5290  51.6742  51.6742

          k =-0.5000 1.6289-1.7297 (  9472 PWs)   bands (ev):

   -24.0037 -24.0037 -22.5942 -22.5942 -11.2850 -11.2850 -10.2469 -10.2469
    -6.4098  -6.4098  -6.0508  -6.0508  -5.7240  -5.7240  -4.2607  -4.2607
    -2.9165  -2.9165  -2.3722  -2.3722  -2.1735  -2.1735  -1.8835  -1.8835
     7.8777   7.8777   9.1119   9.1119  10.8494  10.8494  11.5209  11.5209
    11.5713  11.5713  12.6828  12.6828  14.6587  14.6587  15.8989  15.8989
    15.9711  15.9711  17.3666  17.3666  17.7073  17.7073  18.9649  18.9649
    19.6778  19.6778  20.5023  20.5023  22.1724  22.1724  22.6124  22.6124
    24.1040  24.1040  24.8275  24.8275  25.9128  25.9128  25.9713  25.9713
    27.7956  27.7956  28.8790  28.8791  29.2693  29.2693  29.5886  29.5886
    30.8173  30.8173  31.4912  31.4912  33.6611  33.6611  34.8190  34.8191
    36.2246  36.2246  36.6051  36.6051  37.3374  37.3374  37.4557  37.4557
    39.8604  39.8604  40.4663  40.4663  40.7417  40.7417  41.6616  41.6616
    42.2822  42.2822  44.0952  44.0952  44.3575  44.3575  45.3324  45.3324
    46.7802  46.7802  47.2965  47.2965  47.5968  47.5968  49.5170  49.5170
    49.7729  49.7729  50.0643  50.0643  51.3523  51.3523  51.6294  51.6294

          k =-0.5000 1.7918-1.7297 (  9516 PWs)   bands (ev):

   -24.0038 -24.0038 -22.5942 -22.5942 -11.2875 -11.2875 -10.2445 -10.2445
    -6.4085  -6.4085  -6.0508  -6.0508  -5.7068  -5.7068  -4.2691  -4.2691
    -2.9254  -2.9254  -2.3589  -2.3589  -2.1727  -2.1727  -1.9050  -1.9050
     7.8569   7.8569   9.1354   9.1354  10.8196  10.8196  11.4935  11.4935
    11.5684  11.5684  12.6524  12.6524  14.7517  14.7517  15.9734  15.9734
    15.9799  15.9799  17.4364  17.4364  17.7028  17.7028  18.8806  18.8806
    19.5929  19.5929  20.5707  20.5707  22.2011  22.2011  22.7364  22.7364
    23.9639  23.9639  24.7134  24.7135  25.9070  25.9070  26.2209  26.2209
    27.5444  27.5444  28.8961  28.8961  29.2135  29.2135  29.5825  29.5825
    31.2502  31.2502  31.3755  31.3755  32.9947  32.9947  35.3170  35.3170
    36.4200  36.4200  36.7332  36.7332  36.8928  36.8928  37.6024  37.6024
    39.7869  39.7869  39.8893  39.8893  40.8553  40.8553  41.4249  41.4249
    42.2107  42.2107  44.0654  44.0655  44.5331  44.5331  45.7874  45.7874
    46.8036  46.8036  47.4659  47.4659  47.9772  47.9772  49.0466  49.0466
    50.1505  50.1506  50.4970  50.4970  51.5629  51.5629  51.5935  51.5935

     highest occupied, lowest unoccupied level (ev):    -0.0566    5.8089



               ==================================================
                            POLARIZATION CALCULATION
                         !!! NOT THOROUGHLY TESTED !!!
               --------------------------------------------------


                     K-POINTS STRINGS USED IN CALCULATIONS
                     ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

       G-vector along string (2 pi/a):  0.00000  1.79180  0.00000
       Modulus of the vector (1/bohr):  0.66550
       Number of k-points per string:  12
       Number of different strings  :   6


                               IONIC POLARIZATION
                               ~~~~~~~~~~~~~~~~~~

        Note: (mod 1) means that the phases (angles ranging from
        -pi to pi) have been mapped to the interval [-1/2,+1/2) by
        dividing by 2*pi; (mod 2) refers to the interval [-1,+1)

  ============================================================================
    Ion    Species    Charge              Position                Phase
  ----------------------------------------------------------------------------
     1        C        4.000       0.0000  0.3085  0.0000     0.21107 (mod 2)
     2        C        4.000       0.5000  0.0294  0.0000     0.21107 (mod 2)
     3        C        4.000       0.0000  0.2163  0.1445    -0.44943 (mod 2)
     4        C        4.000       0.5000  0.4954  0.1445    -0.44943 (mod 2)
     5        F        7.000       0.1236  0.4030  0.0000     0.05522 (mod 1)
     6        F        7.000       0.8764  0.4030  0.0000     0.05522 (mod 1)
     7        F        7.000       0.6236  0.1240  0.0000    -0.44478 (mod 1)
     8        F        7.000       0.3764  0.1240  0.0000    -0.44478 (mod 1)
     9        H        1.000       0.0988  0.1438  0.1445     0.25762 (mod 1)
    10        H        1.000       0.9012  0.1438  0.1445     0.25762 (mod 1)
    11        H        1.000       0.4012  0.4228  0.1445    -0.24238 (mod 1)
    12        H        1.000       0.5988  0.4228  0.1445    -0.24238 (mod 1)
  ----------------------------------------------------------------------------
                                               IONIC PHASE:  -0.22535 (mod 1)
  ============================================================================


                            ELECTRONIC POLARIZATION
                            ~~~~~~~~~~~~~~~~~~~~~~~

        Note: (mod 1) means that the phases (angles ranging from
        -pi to pi) have been mapped to the interval [-1/2,+1/2) by
        dividing by 2*pi; (mod 2) refers to the interval [-1,+1)

  ============================================================================
   Spin    String     Weight      First k-point in string         Phase
  ----------------------------------------------------------------------------
    up        1      0.125000      0.0000  0.0000  0.0000     0.47363 (mod 1)
    up        2      0.250000      0.0000  0.0000  0.8649     0.49347 (mod 1)
    up        3      0.125000      0.0000  0.0000 -1.7297     0.50354 (mod 1)
    up        4      0.125000     -0.5000  0.0000  0.0000     0.47401 (mod 1)
    up        5      0.250000     -0.5000  0.0000  0.8649     0.49361 (mod 1)
    up        6      0.125000     -0.5000  0.0000 -1.7297     0.50366 (mod 1)
  ----------------------------------------------------------------------------
   down       1      0.125000      0.0000  0.0000  0.0000     0.47363 (mod 1)
   down       2      0.250000      0.0000  0.0000  0.8649     0.49347 (mod 1)
   down       3      0.125000      0.0000  0.0000 -1.7297     0.50354 (mod 1)
   down       4      0.125000     -0.5000  0.0000  0.0000     0.47401 (mod 1)
   down       5      0.250000     -0.5000  0.0000  0.8649     0.49361 (mod 1)
   down       6      0.125000     -0.5000  0.0000 -1.7297     0.50366 (mod 1)
  ----------------------------------------------------------------------------
                                        Average phase (up):   0.49112 (mod 1)
                                      Average phase (down):   0.49112 (mod 1)
                                          ELECTRONIC PHASE:   0.98225 (mod 2)
  ============================================================================


                               SUMMARY OF PHASES
                               ~~~~~~~~~~~~~~~~~

                          Ionic Phase: -0.22535 (mod 1)
                     Electronic Phase:  0.98225 (mod 2)
                          TOTAL PHASE:  0.75689 (mod 1)


                             VALUES OF POLARIZATION
                             ~~~~~~~~~~~~~~~~~~~~~~

        The calculation of phases done along the direction of vector 2
        of the reciprocal lattice gives the following contribution to
        the polarization vector (in different units, and being Omega
        the volume of the unit cell):

           P =   7.1460245  (mod   9.4412526)  (e/Omega).bohr

           P =   0.0091497  (mod   0.0120885)  e/bohr^2

           P =   0.5231028  (mod   0.6911179)  C/m^2

        The polarization direction is:  ( 0.00000 , 1.00000 , 0.00000 )


               ==================================================



     Writing output data file bpvdf.save

     init_run     :     12.37s CPU     13.27s WALL (       1 calls)
     electrons    :   8752.48s CPU  10501.20s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.00s CPU      0.00s WALL (       1 calls)
     potinit      :      1.19s CPU      1.22s WALL (       1 calls)

     Called by electrons:
     c_bands      :   8516.83s CPU  10203.99s WALL (       1 calls)
     v_of_rho     :      1.03s CPU      1.05s WALL (       1 calls)
     newd         :      2.60s CPU      2.76s WALL (       1 calls)

     Called by c_bands:
     init_us_2    :      2.28s CPU      3.36s WALL (     204 calls)
     cegterg      :   8076.98s CPU   9680.16s WALL (      72 calls)

     Called by *egterg:
     h_psi        :   2081.44s CPU   2505.84s WALL (    1266 calls)
     s_psi        :    347.25s CPU    415.36s WALL (    1266 calls)
     g_psi        :      6.75s CPU      8.21s WALL (    1122 calls)
     cdiaghg      :    375.94s CPU    450.40s WALL (    1194 calls)

     Called by h_psi:
     add_vuspsi   :    347.50s CPU    415.11s WALL (    1266 calls)

     General routines
     calbec       :    404.09s CPU    489.61s WALL (    1398 calls)
     fft          :      0.61s CPU      0.62s WALL (      13 calls)
     ffts         :      0.01s CPU      0.01s WALL (       1 calls)
     fftw         :   1033.26s CPU   1247.43s WALL (  167578 calls)
     interpolate  :      0.07s CPU      0.07s WALL (       1 calls)
     davcio       :      0.93s CPU     25.50s WALL (     204 calls)


     PWSCF        :     2h26m CPU        2h55m WALL


   This run was terminated on:  17:44:48  22Apr2015            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
prefix='bpvdf', calculation='scf', pseudo_dir ='/home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE', outdir='/home/francesco/Z_temp/fvdsgdfgsgdfgdf', restart_mode='from_scratch', forc_conv_thr = 1.0d-3, disk_io='high',   
/
&system    
ibrav= 8, celldm(1)= 16.916882271, celldm(2)= 0.558096490, celldm(3)= 0.289060330, nat= 12, ntyp= 3, ecutwfc = 80.0, ecutrho= 800.0, nbnd= 120, 
/
&electrons

/




ATOMIC_SPECIES
F  18.9984032 	F.pbe-n-rrkjus_psl.0.1.UPF
C  12.0107  	C.pbe-rrkjus.UPF
H  1.00794  	H.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
C        0.000000000   0.552768203   0.000000000
C        0.500000000   0.052768558   0.000000000
C        0.000000000   0.387642434   0.500000000
C        0.500000000   0.887642667   0.500000000
F        0.123594822   0.722174127   0.000000000
F        0.876405178   0.722174127  -0.000000000
F        0.623594806   0.222174443  -0.000000000
F        0.376405194   0.222174443   0.000000000
H        0.098819069   0.257620145   0.500000000
H        0.901180931   0.257620145   0.500000000
H        0.401180975   0.757620354   0.500000000
H        0.598819025   0.757620354   0.500000000
K_POINTS automatic
2 3 4 0 0 0
-------------- next part --------------

     Program PWSCF v.5.1 starts on 22Apr2015 at 14: 8:15 

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

     Serial version
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized
               file H.pbe-rrkjus.UPF: wavefunction(s)  1S renormalized
     Found symmetry operation: I + ( -0.5000 -0.5000  0.0000)
     This is a supercell, fractional translations are disabled

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       10181    4061   1175               298301    75463   11877



     bravais-lattice index     =            8
     lattice parameter (alat)  =      16.9169  a.u.
     unit-cell volume          =     781.0139 (a.u.)^3
     number of atoms/cell      =           12
     number of atomic types    =            3
     number of electrons       =        48.00
     number of Kohn-Sham states=          120
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     800.0000  Ry
     convergence threshold     =      1.0E-06
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)

     celldm(1)=  16.916882  celldm(2)=   0.558096  celldm(3)=   0.289060
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   0.558096   0.000000 )  
               a(3) = (   0.000000   0.000000   0.289060 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.791805  0.000000 )  
               b(3) = (  0.000000  0.000000  3.459485 )  


     PseudoPot. # 1 for  F read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/F.pbe-n-rrkjus_psl.0.1.UPF
     MD5 check sum: 04c7599644978b7d0345d67c6032d20f
     Pseudo is Ultrasoft + core correction, Zval =  7.0
     Generated using "atomic" code by A. Dal Corso  v.5.0.2 svn rev. 9415
     Using radial grid of 1105 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for C  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 3 for H  read from file:
     /home/francesco/SIMULATIONS/PVDF/Berry-Phase/Beta-PVDF/Polar-US-PBE/PseudoPBE/H.pbe-rrkjus.UPF
     MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563
     Pseudo is Ultrasoft, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 1061 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        F              7.00    18.99840      F( 1.00)
        C              4.00    12.01070     C ( 1.00)
        H              1.00     1.00794     H ( 1.00)

      4 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0000000   0.3084980   0.0000000  )
         2           C   tau(   2) = (   0.5000000   0.0294499   0.0000000  )
         3           C   tau(   3) = (   0.0000000   0.2163419   0.1445302  )
         4           C   tau(   4) = (   0.5000000   0.4953903   0.1445302  )
         5           F   tau(   5) = (   0.1235948   0.4030428   0.0000000  )
         6           F   tau(   6) = (   0.8764052   0.4030428   0.0000000  )
         7           F   tau(   7) = (   0.6235948   0.1239948   0.0000000  )
         8           F   tau(   8) = (   0.3764052   0.1239948   0.0000000  )
         9           H   tau(   9) = (   0.0988191   0.1437769   0.1445302  )
        10           H   tau(  10) = (   0.9011809   0.1437769   0.1445302  )
        11           H   tau(  11) = (   0.4011810   0.4228253   0.1445302  )
        12           H   tau(  12) = (   0.5988190   0.4228253   0.1445302  )

     number of k points=    12
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0833333
        k(    2) = (   0.0000000   0.0000000   0.8648714), wk =   0.1666667
        k(    3) = (   0.0000000   0.0000000  -1.7297427), wk =   0.0833333
        k(    4) = (   0.0000000   0.5972683   0.0000000), wk =   0.1666667
        k(    5) = (   0.0000000   0.5972683   0.8648714), wk =   0.3333333
        k(    6) = (   0.0000000   0.5972683  -1.7297427), wk =   0.1666667
        k(    7) = (  -0.5000000   0.0000000   0.0000000), wk =   0.0833333
        k(    8) = (  -0.5000000   0.0000000   0.8648714), wk =   0.1666667
        k(    9) = (  -0.5000000   0.0000000  -1.7297427), wk =   0.0833333
        k(   10) = (  -0.5000000   0.5972683   0.0000000), wk =   0.1666667
        k(   11) = (  -0.5000000   0.5972683   0.8648714), wk =   0.3333333
        k(   12) = (  -0.5000000   0.5972683  -1.7297427), wk =   0.1666667

     Dense  grid:   298301 G-vectors     FFT dimensions: ( 160,  90,  45)

     Smooth grid:    75463 G-vectors     FFT dimensions: ( 100,  54,  27)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        17.42 Mb     (    9516,  120)
        NL pseudopotentials            10.45 Mb     (    9516,   72)
        Each V/rho on FFT grid          9.89 Mb     (  648000)
        Each G-vector array             2.28 Mb     (  298301)
        G-vector shells                 0.30 Mb     (   39618)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        69.70 Mb     (    9516,  480)
        Each subspace H/S matrix        3.52 Mb     (     480,  480)
        Each <psi_i|beta_j> matrix      0.13 Mb     (      72,  120)
        Arrays for rho mixing          79.10 Mb     (  648000,    8)

     Check: negative/imaginary core charge=   -0.000004    0.000000

     Initial potential from superposition of free atoms

     starting charge   47.61497, renormalised to   48.00000
     Starting wfc are   36 randomized atomic wfcs +   84 random wfc

     total cpu time spent up to now is      111.3 secs

     per-process dynamical memory:   181.2 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.1

     total cpu time spent up to now is      865.4 secs

     total energy              =    -247.89084262 Ry
     Harris-Foulkes estimate   =    -249.47078672 Ry
     estimated scf accuracy    <       2.24702630 Ry

     iteration #  2     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.68E-03,  avg # of iterations =  2.8

     total cpu time spent up to now is     1154.3 secs

     total energy              =    -248.40150027 Ry
     Harris-Foulkes estimate   =    -248.89076829 Ry
     estimated scf accuracy    <       0.90150713 Ry

     iteration #  3     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-03,  avg # of iterations =  1.1

     total cpu time spent up to now is     1402.1 secs

     total energy              =    -248.59902532 Ry
     Harris-Foulkes estimate   =    -248.61233652 Ry
     estimated scf accuracy    <       0.02534646 Ry

     iteration #  4     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.28E-05,  avg # of iterations =  3.5

     total cpu time spent up to now is     1689.7 secs

     total energy              =    -248.60391039 Ry
     Harris-Foulkes estimate   =    -248.60815242 Ry
     estimated scf accuracy    <       0.00851093 Ry

     iteration #  5     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-05,  avg # of iterations =  1.5

     total cpu time spent up to now is     1956.0 secs

     total energy              =    -248.60584096 Ry
     Harris-Foulkes estimate   =    -248.60591463 Ry
     estimated scf accuracy    <       0.00022716 Ry

     iteration #  6     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.73E-07,  avg # of iterations =  3.3

     total cpu time spent up to now is     2218.3 secs

     total energy              =    -248.60588647 Ry
     Harris-Foulkes estimate   =    -248.60588819 Ry
     estimated scf accuracy    <       0.00000847 Ry

     iteration #  7     ecut=    80.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.76E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is     2476.6 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  9399 PWs)   bands (ev):

   -24.5195 -24.4939 -22.9504 -22.9155 -13.8390 -13.7623  -8.6761  -8.2955
    -7.0544  -6.7826  -4.8115  -4.5650  -4.2098  -4.2031  -4.1930  -3.3652
    -2.4404  -2.2052  -2.1011  -2.0513  -1.8494  -1.8280  -0.0704  -0.0604
     5.8068   7.3380   8.4656   8.6209   8.7305   9.4143   9.6023   9.9980
    11.0698  11.5177  12.3737  12.4342  12.8090  13.3966  13.8715  14.0228
    15.5662  17.3219  17.6108  19.2032  19.3133  20.1699  20.8327  21.4025
    21.7072  23.1138  23.1511  23.4311  23.5748  23.7287  24.0929  24.2215
    24.8191  26.0159  26.1739  26.2235  26.3755  28.1679  28.2365  28.5821
    28.8618  28.9309  29.3460  29.5395  30.0388  30.0791  30.4765  30.7492
    31.4362  31.6209  33.2735  33.5159  34.0061  34.5555  34.5564  34.9720
    35.0083  35.1433  35.2936  35.6739  35.6742  35.7738  36.3719  37.3995
    37.5486  37.8815  38.0737  38.1618  38.5316  38.8326  39.2387  39.3504
    39.8590  40.9532  41.2054  41.6514  41.8174  43.0269  43.1152  43.1599
    43.5923  43.8770  43.8861  44.0564  44.6996  44.8549  45.8335  46.3017
    46.7048  46.9067  47.3224  47.4609  47.4948  48.2900  48.5862  48.9005

          k = 0.0000 0.0000 0.8649 (  9444 PWs)   bands (ev):

   -24.2766 -24.2545 -22.7838 -22.7536 -13.0521 -12.9964  -8.5315  -8.2785
    -6.6048  -6.4210  -6.3145  -6.2610  -4.8026  -4.6189  -4.0898  -3.4998
    -2.6232  -2.5256  -2.4957  -2.4474  -2.2832  -1.9759  -1.4538  -1.3483
     7.5177   8.8846   8.9724   9.2754   9.5432   9.6780   9.8461  10.8641
    11.3003  11.3763  13.1238  13.3077  14.1569  14.5014  14.7492  14.9072
    15.3542  16.6228  16.9167  17.8145  18.4695  18.5346  19.6959  20.3976
    20.5782  20.6156  20.9212  21.6704  21.7881  22.9607  23.6836  23.9437
    24.1573  24.4671  24.7972  25.4019  25.8330  26.0266  27.7745  27.9011
    27.9311  28.0582  28.4830  29.5209  30.0188  30.6572  30.7433  31.1088
    31.6401  32.0358  32.2560  32.3116  33.5787  33.6190  34.4635  34.8776
    35.1601  36.0792  36.3612  36.4555  36.7509  37.3129  37.5729  37.8671
    38.6502  38.9902  39.9201  40.4606  40.7618  41.1589  41.4590  41.6677
    41.7939  41.8088  41.9185  42.4544  43.0287  43.5006  43.5282  43.9391
    44.4973  44.9894  45.0513  45.2761  45.8299  45.8946  46.0900  46.8957
    47.0207  47.7255  47.9099  48.1580  48.4614  48.5498  48.6913  48.8000

          k = 0.0000 0.0000-1.7297 (  9446 PWs)   bands (ev):

   -24.0162 -23.9981 -22.6098 -22.5848 -11.3118 -11.2706 -10.2710 -10.2253
    -6.5011  -6.3032  -6.0889  -6.0354  -5.7670  -5.6465  -4.4277  -4.1003
    -2.9920  -2.8556  -2.4742  -2.2222  -2.2112  -2.1514  -2.0487  -1.8105
     7.5788   8.2865   8.8583   9.4185  10.6776  10.7646  11.1090  11.4251
    11.4625  12.1638  12.3221  13.3128  14.2519  14.8893  15.3893  15.5362
    16.2187  16.5253  17.2562  17.5757  17.9063  17.9981  18.2807  18.7781
    20.1732  20.2309  20.8509  21.1970  21.8859  21.9288  22.1997  22.5733
    23.0177  23.7042  24.3741  24.9249  25.6054  25.8095  26.3764  26.4536
    26.7971  28.1940  28.5253  29.0343  29.1537  29.6021  30.7903  30.8819
    31.0014  31.4292  32.1266  32.5092  32.5391  33.2909  34.4239  34.6770
    34.8240  35.1936  36.0112  36.0286  36.0756  36.8482  36.8896  37.6836
    39.7110  40.1807  41.0047  41.3598  42.0003  42.0057  42.4612  42.4904
    42.5575  42.6677  43.1243  43.4266  44.3003  45.2303  45.3167  45.3445
    45.6230  45.8922  46.1839  46.3508  47.5041  48.7456  49.5896  49.9589
    50.0415  50.0553  51.0007  51.1389  51.5071  51.5328  51.5348  51.6156

          k = 0.0000 0.5973 0.0000 (  9385 PWs)   bands (ev):

   -24.5109 -24.4981 -22.9409 -22.9234 -13.8698 -13.8322  -8.5033  -8.3066
    -7.0927  -6.9699  -4.4824  -4.3107  -4.2009  -4.1925  -3.8845  -3.4835
    -2.5751  -2.5550  -2.2053  -2.0404  -1.8438  -1.8331  -0.0793  -0.0742
     6.4102   7.1876   7.4500   7.4661   8.7894   9.1838  10.0750  10.6247
    11.2312  12.4021  12.4326  12.4386  12.8013  12.8589  13.9957  15.1358
    15.5333  17.2506  18.3343  18.3532  18.3744  20.1514  21.3778  21.4449
    21.5097  21.8373  23.0793  23.2594  23.6455  23.8097  24.3108  24.7102
    24.7630  24.9793  26.2936  26.3734  26.6191  26.7516  27.4555  27.9388
    29.5056  29.7013  30.1093  30.4179  30.7091  31.0291  31.1810  31.3967
    31.5614  32.2822  32.5709  32.9368  33.8947  34.2338  34.3950  34.6134
    34.6691  35.0460  35.6101  36.4036  36.6628  37.0242  37.0292  37.2842
    37.3183  37.4215  37.8012  38.1931  38.3795  38.4333  38.5700  39.7252
    39.9853  40.4978  40.8040  40.9247  41.7834  42.2974  42.9861  43.0850
    44.0427  44.2218  44.4517  44.4851  45.2633  45.4775  45.6883  45.7510
    45.9081  45.9986  46.3932  46.5603  47.2338  47.4280  47.6500  47.8160

          k = 0.0000 0.5973 0.8649 (  9445 PWs)   bands (ev):

   -24.2695 -24.2585 -22.7757 -22.7606 -13.0722 -13.0448  -8.4043  -8.2719
    -6.6254  -6.5398  -6.3460  -6.3276  -4.6603  -4.5607  -3.8515  -3.5485
    -2.7186  -2.6754  -2.5575  -2.5554  -2.1022  -1.9700  -1.3590  -1.3160
     7.8906   8.2014   8.3373   8.7807  10.0356  10.0365  10.6015  10.9790
    11.2412  11.2492  13.0153  13.0532  14.1500  14.2379  14.3656  14.8186
    16.5742  16.7605  17.5944  17.8377  18.3115  18.6013  19.5178  19.6686
    20.2033  20.3398  21.3120  21.6197  22.1610  22.6108  23.1007  23.4712
    24.2529  24.3082  24.4308  24.5343  25.5634  26.0185  26.8590  27.4999
    28.5461  29.0525  29.4662  29.8515  30.2510  30.5053  31.0281  31.4104
    31.5970  32.0124  32.9176  33.4463  33.6963  34.4325  34.9204  35.3324
    35.5967  35.9564  36.8855  37.0426  37.0836  37.8793  37.9357  38.0042
    38.5216  38.8179  38.9452  39.7917  40.3543  40.5208  41.6088  41.6102
    41.6969  41.8379  42.1837  42.3957  42.4514  43.0048  43.0098  43.1988
    44.3519  44.4102  44.9777  45.5797  45.6597  45.7736  46.6682  47.0874
    47.3513  47.6196  47.6691  47.7378  48.3971  48.7206  48.9891  49.0036

          k = 0.0000 0.5973-1.7297 (  9466 PWs)   bands (ev):

   -24.0110 -24.0020 -22.6033 -22.5908 -11.2780 -11.2571 -10.2826 -10.2598
    -6.4565  -6.3573  -6.0855  -6.0587  -5.8890  -5.8334  -4.2906  -4.1133
    -2.8756  -2.8049  -2.5218  -2.3818  -2.1997  -2.1694  -1.7968  -1.6804
     7.9694   8.3558   8.7164   8.8299  10.8693  11.2245  11.4953  11.6167
    11.7086  12.2020  12.8927  13.5443  13.8033  13.9178  15.2955  15.4470
    15.5623  15.8967  16.2212  16.3159  17.4688  18.2794  19.3399  19.3618
    19.6454  20.9414  21.1099  21.1906  21.7039  21.8342  22.6112  22.7043
    23.6106  24.0947  24.2288  24.6563  24.8274  25.9908  26.0043  26.1878
    28.1720  28.3963  28.4995  28.6656  29.1183  29.4805  29.6536  29.6815
    31.0884  32.1146  32.2135  32.6266  33.2888  34.7249  35.0176  35.1878
    35.2979  35.6387  36.4934  36.9577  37.4193  38.0021  38.4505  38.7689
    39.0823  39.6253  40.0393  40.2603  40.4409  40.7995  42.0372  42.3095
    42.5058  42.6303  43.5211  44.1116  44.4726  44.5982  44.8054  44.9755
    46.2651  46.6455  46.8028  47.8157  47.8811  47.8950  48.3730  48.8321
    48.9524  48.9772  49.8191  49.9554  50.3013  50.8328  50.9848  51.0438

          k =-0.5000 0.0000 0.0000 (  9396 PWs)   bands (ev):

   -24.5068 -24.5068 -22.9328 -22.9328 -13.8010 -13.8010  -8.5000  -8.4999
    -6.9186  -6.9186  -4.7065  -4.7065  -4.2015  -4.2015  -3.7586  -3.7586
    -2.2915  -2.2915  -2.1139  -2.1139  -1.8387  -1.8387  -0.0654  -0.0654
     6.5370   6.5370   8.6513   8.6513   8.6750   8.6750  10.0619  10.0619
    11.5197  11.5197  12.4038  12.4038  13.0108  13.0108  13.9490  13.9490
    16.3444  16.3444  17.4594  17.4594  20.5367  20.5367  22.0820  22.0820
    22.3191  22.3191  23.2325  23.2325  23.8972  23.8972  24.4729  24.4729
    24.5890  24.5890  25.4130  25.4130  26.4151  26.4151  28.3337  28.3337
    29.1607  29.1607  29.6008  29.6008  31.1008  31.1008  31.4841  31.4841
    32.0339  32.0339  32.9990  32.9990  33.2533  33.2533  34.0956  34.0956
    35.1052  35.1052  35.7125  35.7125  36.0889  36.0889  36.8139  36.8139
    36.8299  36.8299  38.3786  38.3786  39.1721  39.1721  39.4572  39.4572
    40.2619  40.2619  41.6442  41.6442  42.9836  42.9836  43.0585  43.0585
    44.2055  44.2055  44.6205  44.6205  45.1571  45.1571  45.7273  45.7273
    45.8607  45.8607  46.8979  46.8979  47.2344  47.2345  47.4745  47.4745

          k =-0.5000 0.0000 0.8649 (  9450 PWs)   bands (ev):

   -24.2656 -24.2656 -22.7686 -22.7686 -13.0244 -13.0244  -8.4113  -8.4113
    -6.5177  -6.5177  -6.2832  -6.2832  -4.7217  -4.7217  -3.7848  -3.7848
    -2.5732  -2.5732  -2.4678  -2.4678  -2.1412  -2.1412  -1.3919  -1.3919
     8.1577   8.1577   8.9696   8.9696   9.6550   9.6550  10.4004  10.4004
    11.4658  11.4658  12.9870  12.9870  14.6364  14.6364  14.8236  14.8236
    16.6029  16.6029  16.7247  16.7247  18.3812  18.3812  18.9067  18.9067
    20.9990  20.9990  21.9498  21.9498  23.0485  23.0485  24.0735  24.0735
    24.5290  24.5290  24.8401  24.8401  25.9789  25.9789  26.4192  26.4192
    28.6287  28.6287  29.1789  29.1789  29.3028  29.3028  30.4502  30.4502
    31.5145  31.5145  33.4245  33.4245  34.1179  34.1179  35.1369  35.1369
    36.1431  36.1431  36.5210  36.5210  37.2837  37.2837  38.3292  38.3292
    38.9927  38.9927  39.2738  39.2738  39.6558  39.6558  40.3926  40.3926
    41.1811  41.1811  42.7081  42.7081  43.1040  43.1040  44.1238  44.1238
    44.8883  44.8884  45.6233  45.6233  45.8614  45.8614  46.7915  46.7915
    47.1674  47.1674  47.9369  47.9369  48.7342  48.7342  49.0286  49.0287

          k =-0.5000 0.0000-1.7297 (  9516 PWs)   bands (ev):

   -24.0073 -24.0073 -22.5972 -22.5972 -11.2913 -11.2913 -10.2483 -10.2483
    -6.4117  -6.4117  -6.0537  -6.0537  -5.7088  -5.7088  -4.2712  -4.2712
    -2.9278  -2.9278  -2.3603  -2.3603  -2.1749  -2.1749  -1.9077  -1.9077
     7.8537   7.8537   9.1324   9.1324  10.8187  10.8187  11.4910  11.4910
    11.5673  11.5673  12.6509  12.6509  14.7498  14.7498  15.9709  15.9709
    15.9786  15.9786  17.4334  17.4334  17.7018  17.7018  18.8789  18.8789
    19.5921  19.5921  20.5698  20.5698  22.1995  22.1995  22.7350  22.7350
    23.9619  23.9619  24.7124  24.7124  25.9060  25.9060  26.2208  26.2208
    27.5418  27.5418  28.8945  28.8945  29.2121  29.2121  29.5815  29.5815
    31.2497  31.2497  31.3742  31.3742  32.9935  32.9935  35.3164  35.3164
    36.4189  36.4189  36.7320  36.7320  36.8923  36.8923  37.6020  37.6020
    39.7857  39.7857  39.8889  39.8889  40.8531  40.8532  41.4234  41.4234
    42.2096  42.2096  44.0638  44.0638  44.5318  44.5318  45.7857  45.7857
    46.8022  46.8023  47.4651  47.4651  47.9764  47.9764  49.0451  49.0451
    50.1488  50.1488  50.4959  50.4959  51.5613  51.5613  51.5921  51.5921

          k =-0.5000 0.5973 0.0000 (  9422 PWs)   bands (ev):

   -24.5045 -24.5045 -22.9321 -22.9321 -13.8507 -13.8507  -8.4243  -8.4243
    -7.0019  -7.0019  -4.4174  -4.4174  -4.1967  -4.1967  -3.6882  -3.6881
    -2.5610  -2.5610  -2.1152  -2.1152  -1.8384  -1.8384  -0.0767  -0.0767
     6.5682   6.5682   7.8072   7.8072   8.9561   8.9561  10.2572  10.2572
    11.5762  11.5762  12.4172  12.4172  13.1814  13.1814  14.1212  14.1212
    16.7222  16.7222  18.1061  18.1061  19.8176  19.8176  20.9202  20.9202
    22.1867  22.1867  22.6112  22.6112  23.7184  23.7184  24.4929  24.4929
    25.3119  25.3119  26.4132  26.4132  26.6213  26.6213  27.3238  27.3238
    29.3071  29.3071  29.8753  29.8753  31.6725  31.6725  31.7135  31.7135
    32.3635  32.3635  33.1523  33.1523  33.6756  33.6756  34.0549  34.0549
    34.2255  34.2255  35.6856  35.6856  36.4953  36.4953  36.9979  36.9979
    37.9502  37.9502  37.9702  37.9702  38.8230  38.8230  39.3496  39.3496
    40.9255  40.9255  40.9370  40.9370  42.0906  42.0906  42.9429  42.9429
    43.9010  43.9010  44.0270  44.0270  44.8222  44.8222  44.9700  44.9700
    45.9029  45.9029  47.3051  47.3051  47.5935  47.5936  47.7592  47.7592

          k =-0.5000 0.5973 0.8649 (  9436 PWs)   bands (ev):

   -24.2640 -24.2640 -22.7681 -22.7681 -13.0582 -13.0582  -8.3455  -8.3455
    -6.5797  -6.5797  -6.3264  -6.3264  -4.6269  -4.6269  -3.6844  -3.6844
    -2.7036  -2.7036  -2.5440  -2.5440  -2.0610  -2.0609  -1.3277  -1.3277
     7.9921   7.9921   8.7476   8.7476   9.7511   9.7511  10.9209  10.9209
    11.3394  11.3394  12.8566  12.8566  14.1717  14.1717  14.6937  14.6937
    16.9933  16.9934  17.4343  17.4343  18.2338  18.2338  19.5202  19.5202
    20.7318  20.7318  21.3784  21.3784  22.3514  22.3514  23.4925  23.4925
    23.8899  23.8899  24.6255  24.6255  26.0506  26.0506  26.9318  26.9318
    28.7029  28.7029  29.2832  29.2832  30.1646  30.1646  31.2718  31.2718
    31.9601  31.9601  33.4425  33.4425  34.7567  34.7567  35.2228  35.2228
    35.6709  35.6709  36.9837  36.9837  37.5719  37.5719  37.8685  37.8685
    38.6436  38.6436  39.4564  39.4564  40.2925  40.2925  40.5305  40.5305
    41.5026  41.5026  42.3245  42.3245  42.8399  42.8399  43.5612  43.5612
    44.4353  44.4353  44.9670  44.9670  45.9752  45.9752  46.7119  46.7119
    47.4721  47.4721  47.9641  47.9641  48.2718  48.2718  49.0870  49.0870

          k =-0.5000 0.5973-1.7297 (  9452 PWs)   bands (ev):

   -24.0065 -24.0065 -22.5970 -22.5970 -11.2676 -11.2676 -10.2709 -10.2709
    -6.4241  -6.4241  -6.0537  -6.0537  -5.8653  -5.8653  -4.1893  -4.1893
    -2.8430  -2.8430  -2.4850  -2.4850  -2.1832  -2.1832  -1.7141  -1.7141
     8.0479   8.0479   8.9436   8.9436  11.0940  11.0940  11.6011  11.6011
    11.7408  11.7408  13.0407  13.0407  13.9060  13.9060  15.2860  15.2860
    16.0225  16.0225  16.6638  16.6638  17.7492  17.7492  18.9517  18.9517
    19.9977  19.9977  21.1832  21.1832  22.0889  22.0889  22.3931  22.3931
    23.8198  23.8198  24.8039  24.8039  25.5914  25.5914  26.3502  26.3502
    27.7524  27.7524  28.9293  28.9293  29.3318  29.3318  29.4703  29.4704
    32.0194  32.0194  32.1766  32.1766  33.1998  33.1998  34.0333  34.0333
    36.0217  36.0217  37.0848  37.0848  38.0763  38.0763  38.8620  38.8620
    39.8182  39.8182  40.2268  40.2268  41.4630  41.4630  42.5066  42.5066
    43.1483  43.1483  43.3997  43.3997  44.5171  44.5171  45.0549  45.0549
    45.5293  45.5293  45.5863  45.5863  46.8277  46.8277  47.5055  47.5056
    48.9924  48.9924  49.7169  49.7169  50.8976  50.8976  51.3404  51.3404

     highest occupied, lowest unoccupied level (ev):    -0.0604    5.8068

!    total energy              =    -248.60588843 Ry
     Harris-Foulkes estimate   =    -248.60588852 Ry
     estimated scf accuracy    <       0.00000066 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -182.43904704 Ry
     hartree contribution      =     112.45485401 Ry
     xc contribution           =     -59.34794742 Ry
     ewald contribution        =    -119.27374798 Ry

     convergence has been achieved in   7 iterations

     Writing output data file bpvdf.save

     init_run     :     91.23s CPU    111.08s WALL (       1 calls)
     electrons    :   2077.42s CPU   2365.34s WALL (       1 calls)

     Called by init_run:
     wfcinit      :     75.98s CPU     91.95s WALL (       1 calls)
     potinit      :      4.58s CPU      6.04s WALL (       1 calls)

     Called by electrons:
     c_bands      :   1883.42s CPU   2140.48s WALL (       7 calls)
     sum_band     :    166.01s CPU    191.44s WALL (       7 calls)
     v_of_rho     :      8.00s CPU      9.49s WALL (       8 calls)
     newd         :     21.78s CPU     25.21s WALL (       8 calls)
     mix_rho      :      0.88s CPU      1.54s WALL (       7 calls)

     Called by c_bands:
     init_us_2    :      2.05s CPU      2.51s WALL (     180 calls)
     cegterg      :   1880.06s CPU   2130.66s WALL (      84 calls)

     Called by *egterg:
     h_psi        :    672.66s CPU    760.57s WALL (     315 calls)
     s_psi        :    113.04s CPU    126.65s WALL (     315 calls)
     g_psi        :      1.46s CPU      1.75s WALL (     219 calls)
     cdiaghg      :     42.82s CPU     48.79s WALL (     303 calls)

     Called by h_psi:
     add_vuspsi   :    113.29s CPU    126.65s WALL (     315 calls)

     General routines
     calbec       :    154.12s CPU    173.48s WALL (     399 calls)
     fft          :      5.60s CPU      6.52s WALL (     124 calls)
     ffts         :      0.15s CPU      0.18s WALL (      15 calls)
     fftw         :    394.60s CPU    448.73s WALL (   60504 calls)
     interpolate  :      0.97s CPU      1.19s WALL (      15 calls)
     davcio       :      0.40s CPU      7.73s WALL (     316 calls)


     PWSCF        : 36m 8.93s CPU    41m16.91s WALL


   This run was terminated on:  14:49:32  22Apr2015            

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


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