[QE-users] Band calculations for 2x2x2 supercell- stops after a while

Srihari Venugopala Rao sriharivgrao2 at gmail.com
Fri Feb 4 07:57:36 CET 2022


Dear all,
            I have previously completed the band calculations of the BIFeO3
unit cell, and was planning to do the same for the 2x2x2 supercell. But the
band calculations stops after some time, I have left the program  run for a
week, with no use.
The system I use is AMD ryzen 16 core 3900x with 32 GB RAM with ample
storage space, with windows, I am pasting the input and the output script
for your reference.

/*Input*/
&CONTROL
    calculation = "bands"
    prefix='bfo'
    max_seconds =  8.64000e+13
    pseudo_dir  = "."
outdir='data'
    verbosity = "high"
/

&SYSTEM
    a                         =  1.140784672e+01
   cosab =  5.15505e-01
    degauss                   =  1.00000e-02
    ecutrho                   =  6.500000e+02
    ecutwfc                   =  13.00000e+01
    ibrav                     = 5
    nat                       = 80
    nspin                     = 2
    ntyp                      = 3
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  1.00000e-01
    starting_magnetization(2) =  0.00000e+00
    starting_magnetization(3) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-09
    electron_maxstep = 200
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/


K_POINTS {tpiba_b}
13
gG     20
L      20
B1     0
B      20
Z      20
gG     20
X      0
Q      20
F      20
P1     20
Z      0
L      20
P      0

ATOMIC_SPECIES
Fe     55.84500  Fe.UPF
Bi    208.98038  Bi.UPF
O      15.99940  O.UPF

ATOMIC_POSITIONS (angstrom)
Fe      -0.000000000  -0.000000000  11.045878099
Fe      -0.000000000  -0.000000000   3.998566253
Bi      -0.000000000  -0.000000000   7.059813239
Bi       0.000000000  -0.000000000   0.012497444
O        1.241352350   2.023428436   7.697449126
O        1.131663690  -2.086756173   7.697449126
O       -2.373016040   0.063328731   7.697449126
O        1.549243260   0.412276810   5.348345854
O       -0.417579446  -1.547822381   5.348345854
O       -1.131662819   1.135545571   5.348345854
Fe      -2.790593888  -1.611150697  15.744086326
Fe      -2.790594718  -1.611150556   8.696773378
Bi      -2.790594144  -1.611150834  11.758020384
Bi      -2.790594557  -1.611149915   4.710706266
O       -1.549242716   0.412278665  12.395656350
O       -1.658930251  -3.697907125  12.395655702
O       -5.163608971  -1.547822802  12.395658709
O       -1.241350884  -1.198873760  10.046552446
O       -3.208173434  -3.158973657  10.046553141
O       -3.922257963  -0.475606384  10.046553098
Fe      -0.000000430   3.222300650  15.744086326
Fe       0.000000107   3.222301298   8.696773378
Bi      -0.000000421   3.222300940  11.758020384
Bi       0.000000581   3.222300838   4.710706266
O        1.241351579   5.245728178  12.395658709
O        1.131664155   1.135544173  12.395656350
O       -2.373016664   3.285629555  12.395655702
O        1.549241872   3.634578316  10.046553098
O       -0.417579274   1.674478062  10.046552446
O       -1.131664197   4.357845736  10.046553141
Fe      -2.790594293   1.611149994  20.442294422
Fe      -2.790594627   1.611150727  13.394981082
Bi      -2.790594530   1.611150062  16.456227720
Bi      -2.790593949   1.611150974   9.408915551
O       -1.549243632   3.634578296  17.093866201
O       -1.658929399  -0.475606604  17.093863236
O       -5.163609573   1.674478723  17.093865610
O       -1.241352146   2.023428769  14.744760055
O       -3.208173300   0.063327162  14.744760118
O       -3.922258965   2.746694102  14.744760746
Fe       2.790594318  -1.611149953  15.744086326
Fe       2.790594611  -1.611150742   8.696773378
Bi       2.790594564  -1.611150106  11.758020384
Bi       2.790593975  -1.611150922   4.710706266
O        4.031946915   0.412278564  12.395655702
O        3.922258386  -3.697905377  12.395658709
O        0.417577567  -1.547822838  12.395656350
O        4.339837631  -1.198873073  10.046553141
O        2.373016092  -3.158971932  10.046553098
O        1.658930158  -0.475604302  10.046552446
Fe       0.000000383  -3.222300649  20.442294422
Fe      -0.000000085  -3.222301305  13.394981082
Bi       0.000000441  -3.222300888  16.456227720
Bi      -0.000000639  -3.222300842   9.408915551
O        1.241352497  -1.198871952  17.093863236
O        1.131663694  -5.309056163  17.093865610
O       -2.373015195  -3.158973446  17.093866201
O        1.549244176  -2.810022870  14.744760118
O       -0.417577368  -4.770123042  14.744760746
O       -1.131664080  -2.086756164  14.744760055
Fe       2.790593912   1.611150656  20.442294422
Fe       2.790594712   1.611150579  13.394981082
Bi       2.790594090   1.611150826  16.456227720
Bi       2.790594588   1.611149868   9.408915551
O        4.031945879   3.634578434  17.093865610
O        3.922258827  -0.475604850  17.093866201
O        0.417576901   1.674478555  17.093863236
O        4.339836332   2.023428940  14.744760746
O        2.373016228   0.063328388  14.744760055
O        1.658929124   2.746695707  14.744760118
Fe      -0.000000000  -0.000000000  25.140502628
Fe       0.000000000  -0.000000000  18.093188244
Bi      -0.000000000  -0.000000000  21.154434865
Bi      -0.000000000  -0.000000000  14.107124444
O        1.241351274   2.023428796  21.792072860
O        1.131664540  -2.086755421  21.792072860
O       -2.373015814   0.063327620  21.792072860
O        1.549242759   0.412279207  19.442967347
O       -0.417577119  -1.547823146  19.442967347
O       -1.131664646   1.135543939  19.442967347

/*output*/

     Program PWSCF v.6.4.1 starts on  1Feb2022 at 18:37:29

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI & OpenMP), running on       32 processor cores
     Number of MPI processes:                 1
     Threads/MPI process:                     32

     MPI processes distributed on     1 nodes
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Message from routine iosys:
     wrong startingpot: use default (2)

     Atomic positions and unit cell read from directory:
     data\bfo.save\


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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum       20599   16485   4283              1935833  1385067  183851



     bravais-lattice index     =            5
     lattice parameter (alat)  =      21.5577  a.u.
     unit-cell volume          =    6917.5605 (a.u.)^3
     number of atoms/cell      =           80
     number of atomic types    =            3
     number of electrons       =       912.00
     number of Kohn-Sham states=          547
     kinetic-energy cutoff     =     130.0000  Ry
     charge density cutoff     =     650.0000  Ry
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=  21.557706  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.515505  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.492186  -0.284164   0.822802 )
               a(2) = (   0.000000   0.568328   0.822802 )
               a(3) = (  -0.492186  -0.284164   0.822802 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.015875 -0.586516  0.405120 )
               b(2) = (  0.000000  1.173032  0.405120 )
               b(3) = ( -1.015875 -0.586516  0.405120 )


     PseudoPot. # 1 for Fe read from file:
     .\Fe.UPF
     MD5 check sum: b6091d7c9fe5a2f473bff5b0c618177f
     Pseudo is Norm-conserving + core correction, Zval = 16.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1426 points,  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 2 for Bi read from file:
     .\Bi.UPF
     MD5 check sum: 569470276580b47101c4420c72d53fa7
     Pseudo is Norm-conserving + core correction, Zval = 23.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of 1490 points,  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2

     PseudoPot. # 3 for O  read from file:
     .\O.UPF
     MD5 check sum: f61e2439a9979e723e48b58ec69fdf7b
     Pseudo is Norm-conserving + core correction, Zval =  6.0
     Generated using ONCVPSP code by D. R. Hamann
     Using radial grid of  936 points,  5 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2

     atomic species   valence    mass     pseudopotential
        Fe            16.00    55.84500     Fe( 1.00)
        Bi            23.00   208.98038     Bi( 1.00)
        O              6.00    15.99940     O ( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        Fe           0.100
        Bi           0.000
        O            0.000

      3 Sym. Ops. (no inversion) found


                                    s                        frac. trans.

      isym =  1     identity

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

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


      isym =  2     120 deg rotation - cryst. axis [0,0,1]

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

 cart.    s( 2) = ( -0.5000000 -0.8660254 -0.0000000 )
                  (  0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


      isym =  3     120 deg rotation - cryst. axis [0,0,-1]

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

 cart.    s( 3) = ( -0.5000000  0.8660254  0.0000000 )
                  ( -0.8660254 -0.5000000 -0.0000000 )
                  (  0.0000000  0.0000000  1.0000000 )


     point group C_3 (3)
     there are  3 classes
     the character table:

       E     C3    C3^2
A      1.00  1.00  1.00
E      1.00 -0.50 -0.50
E*     1.00 -0.50 -0.50
     imaginary part
A      0.00  0.00  0.00
E      0.00  0.87 -0.87
E*     0.00 -0.87  0.87

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

     E        1
          identity
     C3       2
          120 deg rotation - cryst. axis [0,0,1]
     C3^2     3
          120 deg rotation - cryst. axis [0,0,-1]

   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Fe  tau(   1) = (   0.0000000   0.0000000   0.9682702
 )
         2           Fe  tau(   2) = (   0.0000000   0.0000000   0.3505102
 )
         3           Bi  tau(   3) = (   0.0000000   0.0000000   0.6188559
 )
         4           Bi  tau(   4) = (   0.0000000   0.0000000   0.0010955
 )
         5           O   tau(   5) = (   0.1088157   0.1773716   0.6747504
 )
         6           O   tau(   6) = (   0.0992005  -0.1829229   0.6747504
 )
         7           O   tau(   7) = (  -0.2080161   0.0055513   0.6747504
 )
         8           O   tau(   8) = (   0.1358051   0.0361398   0.4688304
 )
         9           O   tau(   9) = (  -0.0366046  -0.1356805   0.4688304
 )
        10           O   tau(  10) = (  -0.0992004   0.0995407   0.4688304
 )
        11           Fe  tau(  11) = (  -0.2446206  -0.1412318   1.3801103
 )
        12           Fe  tau(  12) = (  -0.2446206  -0.1412318   0.7623501
 )
        13           Bi  tau(  13) = (  -0.2446206  -0.1412318   1.0306959
 )
        14           Bi  tau(  14) = (  -0.2446206  -0.1412317   0.4129356
 )
        15           O   tau(  15) = (  -0.1358050   0.0361399   1.0865904
 )
        16           O   tau(  16) = (  -0.1454201  -0.3241547   1.0865903
 )
        17           O   tau(  17) = (  -0.4526366  -0.1356805   1.0865906
 )
        18           O   tau(  18) = (  -0.1088155  -0.1050920   0.8806704
 )
        19           O   tau(  19) = (  -0.2812252  -0.2769124   0.8806704
 )
        20           O   tau(  20) = (  -0.3438211  -0.0416912   0.8806704
 )
        21           Fe  tau(  21) = (  -0.0000000   0.2824635   1.3801103
 )
        22           Fe  tau(  22) = (   0.0000000   0.2824636   0.7623501
 )
        23           Bi  tau(  23) = (  -0.0000000   0.2824636   1.0306959
 )
        24           Bi  tau(  24) = (   0.0000001   0.2824635   0.4129356
 )
        25           O   tau(  25) = (   0.1088156   0.4598351   1.0865906
 )
        26           O   tau(  26) = (   0.0992005   0.0995406   1.0865904
 )
        27           O   tau(  27) = (  -0.2080162   0.2880149   1.0865903
 )
        28           O   tau(  28) = (   0.1358049   0.3186034   0.8806704
 )
        29           O   tau(  29) = (  -0.0366046   0.1467830   0.8806704
 )
        30           O   tau(  30) = (  -0.0992005   0.3820042   0.8806704
 )
        31           Fe  tau(  31) = (  -0.2446206   0.1412317   1.7919503
 )
        32           Fe  tau(  32) = (  -0.2446206   0.1412318   1.1741901
 )
        33           Bi  tau(  33) = (  -0.2446206   0.1412317   1.4425358
 )
        34           Bi  tau(  34) = (  -0.2446206   0.1412318   0.8247758
 )
        35           O   tau(  35) = (  -0.1358051   0.3186034   1.4984306
 )
        36           O   tau(  36) = (  -0.1454200  -0.0416912   1.4984303
 )
        37           O   tau(  37) = (  -0.4526367   0.1467831   1.4984305
 )
        38           O   tau(  38) = (  -0.1088156   0.1773717   1.2925104
 )
        39           O   tau(  39) = (  -0.2812251   0.0055512   1.2925104
 )
        40           O   tau(  40) = (  -0.3438211   0.2407724   1.2925104
 )
        41           Fe  tau(  41) = (   0.2446206  -0.1412317   1.3801103
 )
        42           Fe  tau(  42) = (   0.2446206  -0.1412318   0.7623501
 )
        43           Bi  tau(  43) = (   0.2446206  -0.1412317   1.0306959
 )
        44           Bi  tau(  44) = (   0.2446206  -0.1412318   0.4129356
 )
        45           O   tau(  45) = (   0.3534363   0.0361399   1.0865903
 )
        46           O   tau(  46) = (   0.3438211  -0.3241545   1.0865906
 )
        47           O   tau(  47) = (   0.0366044  -0.1356805   1.0865904
 )
        48           O   tau(  48) = (   0.3804257  -0.1050920   0.8806704
 )
        49           O   tau(  49) = (   0.2080161  -0.2769122   0.8806704
 )
        50           O   tau(  50) = (   0.1454201  -0.0416910   0.8806704
 )
        51           Fe  tau(  51) = (   0.0000000  -0.2824635   1.7919503
 )
        52           Fe  tau(  52) = (  -0.0000000  -0.2824636   1.1741901
 )
        53           Bi  tau(  53) = (   0.0000000  -0.2824636   1.4425358
 )
        54           Bi  tau(  54) = (  -0.0000001  -0.2824635   0.8247758
 )
        55           O   tau(  55) = (   0.1088157  -0.1050919   1.4984303
 )
        56           O   tau(  56) = (   0.0992005  -0.4653864   1.4984305
 )
        57           O   tau(  57) = (  -0.2080160  -0.2769123   1.4984306
 )
        58           O   tau(  58) = (   0.1358051  -0.2463237   1.2925104
 )
        59           O   tau(  59) = (  -0.0366044  -0.4181440   1.2925104
 )
        60           O   tau(  60) = (  -0.0992005  -0.1829229   1.2925104
 )
        61           Fe  tau(  61) = (   0.2446206   0.1412318   1.7919503
 )
        62           Fe  tau(  62) = (   0.2446206   0.1412318   1.1741901
 )
        63           Bi  tau(  63) = (   0.2446206   0.1412318   1.4425358
 )
        64           Bi  tau(  64) = (   0.2446206   0.1412317   0.8247758
 )
        65           O   tau(  65) = (   0.3534362   0.3186034   1.4984305
 )
        66           O   tau(  66) = (   0.3438211  -0.0416910   1.4984306
 )
        67           O   tau(  67) = (   0.0366044   0.1467831   1.4984303
 )
        68           O   tau(  68) = (   0.3804255   0.1773717   1.2925104
 )
        69           O   tau(  69) = (   0.2080161   0.0055513   1.2925104
 )
        70           O   tau(  70) = (   0.1454200   0.2407725   1.2925104
 )
        71           Fe  tau(  71) = (   0.0000000   0.0000000   2.2037904
 )
        72           Fe  tau(  72) = (   0.0000000   0.0000000   1.5860301
 )
        73           Bi  tau(  73) = (   0.0000000   0.0000000   1.8543758
 )
        74           Bi  tau(  74) = (   0.0000000   0.0000000   1.2366159
 )
        75           O   tau(  75) = (   0.1088156   0.1773717   1.9102705
 )
        76           O   tau(  76) = (   0.0992005  -0.1829228   1.9102705
 )
        77           O   tau(  77) = (  -0.2080161   0.0055512   1.9102705
 )
        78           O   tau(  78) = (   0.1358050   0.0361400   1.7043503
 )
        79           O   tau(  79) = (  -0.0366044  -0.1356806   1.7043503
 )
        80           O   tau(  80) = (  -0.0992005   0.0995406   1.7043503
 )

   Crystallographic axes

     site n.     atom                  positions (cryst. coord.)
         1           Fe  tau(   1) = (  0.3922653  0.3922653  0.3922653  )
         2           Fe  tau(   2) = (  0.1419986  0.1419986  0.1419986  )
         3           Bi  tau(   3) = (  0.2507107  0.2507107  0.2507107  )
         4           Bi  tau(   4) = (  0.0004438  0.0004438  0.0004438  )
         5           O   tau(   5) = (  0.2798665  0.4814172  0.0587803  )
         6           O   tau(   6) = (  0.4814171  0.0587803  0.2798665  )
         7           O   tau(   7) = (  0.0587803  0.2798666  0.4814171  )
         8           O   tau(   8) = (  0.3066969  0.2323255  0.0307749  )
         9           O   tau(   9) = (  0.2323255  0.0307749  0.3066969  )
        10           O   tau(  10) = (  0.0307750  0.3066969  0.2323254  )
        11           Fe  tau(  11) = (  0.3934406  0.3934405  0.8904485  )
        12           Fe  tau(  12) = (  0.1431737  0.1431737  0.6401817  )
        13           Bi  tau(  13) = (  0.2518859  0.2518858  0.7488939  )
        14           Bi  tau(  14) = (  0.0016190  0.0016191  0.4986270  )
        15           O   tau(  15) = (  0.2810416  0.4825924  0.5569634  )
        16           O   tau(  16) = (  0.4825923  0.0599554  0.7780497  )
        17           O   tau(  17) = (  0.0599557  0.2810417  0.9796003  )
        18           O   tau(  18) = (  0.3078720  0.2335006  0.5289580  )
        19           O   tau(  19) = (  0.2335007  0.0319500  0.8048800  )
        20           O   tau(  20) = (  0.0319502  0.3078719  0.7305087  )
        21           Fe  tau(  21) = (  0.3934405  0.8904485  0.3934405  )
        22           Fe  tau(  22) = (  0.1431737  0.6401818  0.1431737  )
        23           Bi  tau(  23) = (  0.2518858  0.7488939  0.2518859  )
        24           Bi  tau(  24) = (  0.0016191  0.4986270  0.0016190  )
        25           O   tau(  25) = (  0.2810417  0.9796003  0.0599556  )
        26           O   tau(  26) = (  0.4825923  0.5569634  0.2810417  )
        27           O   tau(  27) = (  0.0599554  0.7780497  0.4825923  )
        28           O   tau(  28) = (  0.3078719  0.7305087  0.0319501  )
        29           O   tau(  29) = (  0.2335007  0.5289580  0.3078720  )
        30           O   tau(  30) = (  0.0319501  0.8048800  0.2335007  )
        31           Fe  tau(  31) = (  0.3946157  0.8916236  0.8916237  )
        32           Fe  tau(  32) = (  0.1443488  0.6413569  0.6413569  )
        33           Bi  tau(  33) = (  0.2530610  0.7500690  0.7500690  )
        34           Bi  tau(  34) = (  0.0027942  0.4998023  0.4998022  )
        35           O   tau(  35) = (  0.2822168  0.9807755  0.5581388  )
        36           O   tau(  36) = (  0.4837675  0.5581385  0.7792247  )
        37           O   tau(  37) = (  0.0611308  0.7792249  0.9807754  )
        38           O   tau(  38) = (  0.3090470  0.7316840  0.5301332  )
        39           O   tau(  39) = (  0.2346759  0.5301331  0.8060552  )
        40           O   tau(  40) = (  0.0331252  0.8060550  0.7316840  )
        41           Fe  tau(  41) = (  0.8904485  0.3934405  0.3934405  )
        42           Fe  tau(  42) = (  0.6401817  0.1431737  0.1431737  )
        43           Bi  tau(  43) = (  0.7488938  0.2518859  0.2518858  )
        44           Bi  tau(  44) = (  0.4986270  0.0016190  0.0016191  )
        45           O   tau(  45) = (  0.7780496  0.4825924  0.0599553  )
        46           O   tau(  46) = (  0.9796003  0.0599557  0.2810417  )
        47           O   tau(  47) = (  0.5569634  0.2810416  0.4825924  )
        48           O   tau(  48) = (  0.8048800  0.2335007  0.0319500  )
        49           O   tau(  49) = (  0.7305087  0.0319501  0.3078719  )
        50           O   tau(  50) = (  0.5289580  0.3078721  0.2335006  )
        51           Fe  tau(  51) = (  0.8916237  0.3946157  0.8916236  )
        52           Fe  tau(  52) = (  0.6413569  0.1443488  0.6413569  )
        53           Bi  tau(  53) = (  0.7500690  0.2530610  0.7500690  )
        54           Bi  tau(  54) = (  0.4998022  0.0027942  0.4998023  )
        55           O   tau(  55) = (  0.7792248  0.4837675  0.5581385  )
        56           O   tau(  56) = (  0.9807754  0.0611308  0.7792249  )
        57           O   tau(  57) = (  0.5581388  0.2822168  0.9807755  )
        58           O   tau(  58) = (  0.8060552  0.2346759  0.5301331  )
        59           O   tau(  59) = (  0.7316840  0.0331252  0.8060550  )
        60           O   tau(  60) = (  0.5301332  0.3090471  0.7316839  )
        61           Fe  tau(  61) = (  0.8916236  0.8916237  0.3946157  )
        62           Fe  tau(  62) = (  0.6413569  0.6413569  0.1443488  )
        63           Bi  tau(  63) = (  0.7500689  0.7500690  0.2530610  )
        64           Bi  tau(  64) = (  0.4998023  0.4998022  0.0027942  )
        65           O   tau(  65) = (  0.7792248  0.9807755  0.0611307  )
        66           O   tau(  66) = (  0.9807755  0.5581388  0.2822168  )
        67           O   tau(  67) = (  0.5581385  0.7792248  0.4837676  )
        68           O   tau(  68) = (  0.8060550  0.7316840  0.0331252  )
        69           O   tau(  69) = (  0.7316839  0.5301332  0.3090470  )
        70           O   tau(  70) = (  0.5301331  0.8060551  0.2346759  )
        71           Fe  tau(  71) = (  0.8927988  0.8927988  0.8927988  )
        72           Fe  tau(  72) = (  0.6425320  0.6425320  0.6425320  )
        73           Bi  tau(  73) = (  0.7512441  0.7512441  0.7512441  )
        74           Bi  tau(  74) = (  0.5009774  0.5009774  0.5009774  )
        75           O   tau(  75) = (  0.7803999  0.9819507  0.5593138  )
        76           O   tau(  76) = (  0.9819507  0.5593139  0.7803999  )
        77           O   tau(  77) = (  0.5593139  0.7803999  0.9819507  )
        78           O   tau(  78) = (  0.8072301  0.7328592  0.5313083  )
        79           O   tau(  79) = (  0.7328592  0.5313083  0.8072301  )
        80           O   tau(  80) = (  0.5313083  0.8072301  0.7328591  )

     number of k points=   184  gaussian smearing, width (Ry)=  0.0100
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0054348
        k(    2) = (   0.0253969  -0.0146629   0.0101280), wk =   0.0054348
        k(    3) = (   0.0507938  -0.0293258   0.0202560), wk =   0.0054348
        k(    4) = (   0.0761906  -0.0439887   0.0303840), wk =   0.0054348
        k(    5) = (   0.1015875  -0.0586516   0.0405120), wk =   0.0054348
        k(    6) = (   0.1269844  -0.0733145   0.0506400), wk =   0.0054348
        k(    7) = (   0.1523813  -0.0879774   0.0607680), wk =   0.0054348
        k(    8) = (   0.1777782  -0.1026403   0.0708959), wk =   0.0054348
        k(    9) = (   0.2031750  -0.1173032   0.0810239), wk =   0.0054348
        k(   10) = (   0.2285719  -0.1319661   0.0911519), wk =   0.0054348
        k(   11) = (   0.2539688  -0.1466290   0.1012799), wk =   0.0054348
        k(   12) = (   0.2793657  -0.1612918   0.1114079), wk =   0.0054348
        k(   13) = (   0.3047626  -0.1759547   0.1215359), wk =   0.0054348
        k(   14) = (   0.3301594  -0.1906176   0.1316639), wk =   0.0054348
        k(   15) = (   0.3555563  -0.2052805   0.1417919), wk =   0.0054348
        k(   16) = (   0.3809532  -0.2199434   0.1519199), wk =   0.0054348
        k(   17) = (   0.4063501  -0.2346063   0.1620479), wk =   0.0054348
        k(   18) = (   0.4317470  -0.2492692   0.1721759), wk =   0.0054348
        k(   19) = (   0.4571438  -0.2639321   0.1823039), wk =   0.0054348
        k(   20) = (   0.4825407  -0.2785950   0.1924318), wk =   0.0054348
        k(   21) = (   0.5079376  -0.2932579   0.2025598), wk =   0.0054348
        k(   22) = (   0.5204421  -0.2715994   0.2025598), wk =   0.0054348
        k(   23) = (   0.5329467  -0.2499409   0.2025598), wk =   0.0054348
        k(   24) = (   0.5454513  -0.2282823   0.2025598), wk =   0.0054348
        k(   25) = (   0.5579558  -0.2066238   0.2025598), wk =   0.0054348
        k(   26) = (   0.5704604  -0.1849653   0.2025598), wk =   0.0054348
        k(   27) = (   0.5829649  -0.1633067   0.2025598), wk =   0.0054348
        k(   28) = (   0.5954695  -0.1416482   0.2025598), wk =   0.0054348
        k(   29) = (   0.6079740  -0.1199897   0.2025598), wk =   0.0054348
        k(   30) = (   0.6204786  -0.0983312   0.2025598), wk =   0.0054348
        k(   31) = (   0.6329832  -0.0766726   0.2025598), wk =   0.0054348
        k(   32) = (   0.6454877  -0.0550141   0.2025598), wk =   0.0054348
        k(   33) = (   0.6579923  -0.0333556   0.2025598), wk =   0.0054348
        k(   34) = (   0.6704968  -0.0116970   0.2025598), wk =   0.0054348
        k(   35) = (   0.6830014   0.0099615   0.2025598), wk =   0.0054348
        k(   36) = (   0.6955059   0.0316200   0.2025598), wk =   0.0054348
        k(   37) = (   0.7080105   0.0532785   0.2025598), wk =   0.0054348
        k(   38) = (   0.7205151   0.0749371   0.2025598), wk =   0.0054348
        k(   39) = (   0.7330196   0.0965956   0.2025598), wk =   0.0054348
        k(   40) = (   0.7455242   0.1182541   0.2025598), wk =   0.0054348
        k(   41) = (   0.7580287   0.1399126   0.2025598), wk =   0.0054348
        k(   42) = (   0.5156929   0.0000000   0.6076795), wk =   0.0054348
        k(   43) = (   0.4899083   0.0000000   0.6076795), wk =   0.0054348
        k(   44) = (   0.4641236   0.0000000   0.6076795), wk =   0.0054348
        k(   45) = (   0.4383390   0.0000000   0.6076795), wk =   0.0054348
        k(   46) = (   0.4125543   0.0000000   0.6076795), wk =   0.0054348
        k(   47) = (   0.3867697   0.0000000   0.6076795), wk =   0.0054348
        k(   48) = (   0.3609850   0.0000000   0.6076795), wk =   0.0054348
        k(   49) = (   0.3352004   0.0000000   0.6076795), wk =   0.0054348
        k(   50) = (   0.3094158   0.0000000   0.6076795), wk =   0.0054348
        k(   51) = (   0.2836311   0.0000000   0.6076795), wk =   0.0054348
        k(   52) = (   0.2578465   0.0000000   0.6076795), wk =   0.0054348
        k(   53) = (   0.2320618   0.0000000   0.6076795), wk =   0.0054348
        k(   54) = (   0.2062772   0.0000000   0.6076795), wk =   0.0054348
        k(   55) = (   0.1804925   0.0000000   0.6076795), wk =   0.0054348
        k(   56) = (   0.1547079   0.0000000   0.6076795), wk =   0.0054348
        k(   57) = (   0.1289232   0.0000000   0.6076795), wk =   0.0054348
        k(   58) = (   0.1031386   0.0000000   0.6076795), wk =   0.0054348
        k(   59) = (   0.0773539   0.0000000   0.6076795), wk =   0.0054348
        k(   60) = (   0.0515693   0.0000000   0.6076795), wk =   0.0054348
        k(   61) = (   0.0257846   0.0000000   0.6076795), wk =   0.0054348
        k(   62) = (   0.0000000   0.0000000   0.6076795), wk =   0.0054348
        k(   63) = (   0.0000000   0.0000000   0.5772955), wk =   0.0054348
        k(   64) = (   0.0000000   0.0000000   0.5469116), wk =   0.0054348
        k(   65) = (   0.0000000   0.0000000   0.5165276), wk =   0.0054348
        k(   66) = (   0.0000000   0.0000000   0.4861436), wk =   0.0054348
        k(   67) = (   0.0000000   0.0000000   0.4557596), wk =   0.0054348
        k(   68) = (   0.0000000   0.0000000   0.4253757), wk =   0.0054348
        k(   69) = (   0.0000000   0.0000000   0.3949917), wk =   0.0054348
        k(   70) = (   0.0000000   0.0000000   0.3646077), wk =   0.0054348
        k(   71) = (   0.0000000   0.0000000   0.3342237), wk =   0.0054348
        k(   72) = (   0.0000000   0.0000000   0.3038398), wk =   0.0054348
        k(   73) = (   0.0000000   0.0000000   0.2734558), wk =   0.0054348
        k(   74) = (   0.0000000   0.0000000   0.2430718), wk =   0.0054348
        k(   75) = (   0.0000000   0.0000000   0.2126878), wk =   0.0054348
        k(   76) = (   0.0000000   0.0000000   0.1823039), wk =   0.0054348
        k(   77) = (   0.0000000   0.0000000   0.1519199), wk =   0.0054348
        k(   78) = (   0.0000000   0.0000000   0.1215359), wk =   0.0054348
        k(   79) = (   0.0000000   0.0000000   0.0911519), wk =   0.0054348
        k(   80) = (   0.0000000   0.0000000   0.0607680), wk =   0.0054348
        k(   81) = (   0.0000000   0.0000000   0.0303840), wk =   0.0054348
        k(   82) = (   0.0000000   0.0000000   0.0000000), wk =   0.0054348
        k(   83) = (   0.0379014  -0.0000000   0.0000000), wk =   0.0054348
        k(   84) = (   0.0758029  -0.0000000   0.0000000), wk =   0.0054348
        k(   85) = (   0.1137043  -0.0000000   0.0000000), wk =   0.0054348
        k(   86) = (   0.1516057  -0.0000000   0.0000000), wk =   0.0054348
        k(   87) = (   0.1895072  -0.0000000   0.0000000), wk =   0.0054348
        k(   88) = (   0.2274086  -0.0000000   0.0000000), wk =   0.0054348
        k(   89) = (   0.2653101  -0.0000000   0.0000000), wk =   0.0054348
        k(   90) = (   0.3032115  -0.0000000   0.0000000), wk =   0.0054348
        k(   91) = (   0.3411129  -0.0000000   0.0000000), wk =   0.0054348
        k(   92) = (   0.3790144  -0.0000000   0.0000000), wk =   0.0054348
        k(   93) = (   0.4169158  -0.0000000   0.0000000), wk =   0.0054348
        k(   94) = (   0.4548172  -0.0000000   0.0000000), wk =   0.0054348
        k(   95) = (   0.4927187  -0.0000000   0.0000000), wk =   0.0054348
        k(   96) = (   0.5306201  -0.0000000   0.0000000), wk =   0.0054348
        k(   97) = (   0.5685215  -0.0000000   0.0000000), wk =   0.0054348
        k(   98) = (   0.6064230  -0.0000000   0.0000000), wk =   0.0054348
        k(   99) = (   0.6443244  -0.0000000   0.0000000), wk =   0.0054348
        k(  100) = (   0.6822259  -0.0000000   0.0000000), wk =   0.0054348
        k(  101) = (   0.7201273  -0.0000000   0.0000000), wk =   0.0054348
        k(  102) = (   0.7580287  -0.0000000   0.0000000), wk =   0.0054348
        k(  103) = (   0.6368608   0.0699563   0.4051197), wk =   0.0054348
        k(  104) = (   0.6304147   0.0811214   0.4051197), wk =   0.0054348
        k(  105) = (   0.6239685   0.0922865   0.4051197), wk =   0.0054348
        k(  106) = (   0.6175223   0.1034516   0.4051197), wk =   0.0054348
        k(  107) = (   0.6110762   0.1146166   0.4051197), wk =   0.0054348
        k(  108) = (   0.6046300   0.1257817   0.4051197), wk =   0.0054348
        k(  109) = (   0.5981839   0.1369468   0.4051197), wk =   0.0054348
        k(  110) = (   0.5917377   0.1481119   0.4051197), wk =   0.0054348
        k(  111) = (   0.5852915   0.1592770   0.4051197), wk =   0.0054348
        k(  112) = (   0.5788454   0.1704420   0.4051197), wk =   0.0054348
        k(  113) = (   0.5723992   0.1816071   0.4051197), wk =   0.0054348
        k(  114) = (   0.5659530   0.1927722   0.4051197), wk =   0.0054348
        k(  115) = (   0.5595069   0.2039373   0.4051197), wk =   0.0054348
        k(  116) = (   0.5530607   0.2151024   0.4051197), wk =   0.0054348
        k(  117) = (   0.5466146   0.2262674   0.4051197), wk =   0.0054348
        k(  118) = (   0.5401684   0.2374325   0.4051197), wk =   0.0054348
        k(  119) = (   0.5337222   0.2485976   0.4051197), wk =   0.0054348
        k(  120) = (   0.5272761   0.2597627   0.4051197), wk =   0.0054348
        k(  121) = (   0.5208299   0.2709277   0.4051197), wk =   0.0054348
        k(  122) = (   0.5143838   0.2820928   0.4051197), wk =   0.0054348
        k(  123) = (   0.5079376   0.2932579   0.4051197), wk =   0.0054348
        k(  124) = (   0.5018792   0.2897601   0.4152477), wk =   0.0054348
        k(  125) = (   0.4958208   0.2862623   0.4253757), wk =   0.0054348
        k(  126) = (   0.4897624   0.2827645   0.4355037), wk =   0.0054348
        k(  127) = (   0.4837040   0.2792666   0.4456316), wk =   0.0054348
        k(  128) = (   0.4776456   0.2757688   0.4557596), wk =   0.0054348
        k(  129) = (   0.4715872   0.2722710   0.4658876), wk =   0.0054348
        k(  130) = (   0.4655288   0.2687732   0.4760156), wk =   0.0054348
        k(  131) = (   0.4594704   0.2652754   0.4861436), wk =   0.0054348
        k(  132) = (   0.4534120   0.2617776   0.4962716), wk =   0.0054348
        k(  133) = (   0.4473536   0.2582797   0.5063996), wk =   0.0054348
        k(  134) = (   0.4412952   0.2547819   0.5165276), wk =   0.0054348
        k(  135) = (   0.4352369   0.2512841   0.5266556), wk =   0.0054348
        k(  136) = (   0.4291785   0.2477863   0.5367836), wk =   0.0054348
        k(  137) = (   0.4231201   0.2442885   0.5469116), wk =   0.0054348
        k(  138) = (   0.4170617   0.2407907   0.5570396), wk =   0.0054348
        k(  139) = (   0.4110033   0.2372928   0.5671676), wk =   0.0054348
        k(  140) = (   0.4049449   0.2337950   0.5772955), wk =   0.0054348
        k(  141) = (   0.3988865   0.2302972   0.5874235), wk =   0.0054348
        k(  142) = (   0.3928281   0.2267994   0.5975515), wk =   0.0054348
        k(  143) = (   0.3867697   0.2233016   0.6076795), wk =   0.0054348
        k(  144) = (   0.3674312   0.2121365   0.6076795), wk =   0.0054348
        k(  145) = (   0.3480927   0.2009714   0.6076795), wk =   0.0054348
        k(  146) = (   0.3287542   0.1898063   0.6076795), wk =   0.0054348
        k(  147) = (   0.3094158   0.1786413   0.6076795), wk =   0.0054348
        k(  148) = (   0.2900773   0.1674762   0.6076795), wk =   0.0054348
        k(  149) = (   0.2707388   0.1563111   0.6076795), wk =   0.0054348
        k(  150) = (   0.2514003   0.1451460   0.6076795), wk =   0.0054348
        k(  151) = (   0.2320618   0.1339810   0.6076795), wk =   0.0054348
        k(  152) = (   0.2127233   0.1228159   0.6076795), wk =   0.0054348
        k(  153) = (   0.1933848   0.1116508   0.6076795), wk =   0.0054348
        k(  154) = (   0.1740464   0.1004857   0.6076795), wk =   0.0054348
        k(  155) = (   0.1547079   0.0893206   0.6076795), wk =   0.0054348
        k(  156) = (   0.1353694   0.0781556   0.6076795), wk =   0.0054348
        k(  157) = (   0.1160309   0.0669905   0.6076795), wk =   0.0054348
        k(  158) = (   0.0966924   0.0558254   0.6076795), wk =   0.0054348
        k(  159) = (   0.0773539   0.0446603   0.6076795), wk =   0.0054348
        k(  160) = (   0.0580155   0.0334952   0.6076795), wk =   0.0054348
        k(  161) = (   0.0386770   0.0223302   0.6076795), wk =   0.0054348
        k(  162) = (   0.0193385   0.0111651   0.6076795), wk =   0.0054348
        k(  163) = (   0.0000000   0.0000000   0.6076795), wk =   0.0054348
        k(  164) = (   0.5079376  -0.2932579   0.2025598), wk =   0.0054348
        k(  165) = (   0.5018792  -0.2897601   0.2228158), wk =   0.0054348
        k(  166) = (   0.4958208  -0.2862623   0.2430718), wk =   0.0054348
        k(  167) = (   0.4897624  -0.2827645   0.2633278), wk =   0.0054348
        k(  168) = (   0.4837040  -0.2792666   0.2835838), wk =   0.0054348
        k(  169) = (   0.4776456  -0.2757688   0.3038398), wk =   0.0054348
        k(  170) = (   0.4715872  -0.2722710   0.3240957), wk =   0.0054348
        k(  171) = (   0.4655288  -0.2687732   0.3443517), wk =   0.0054348
        k(  172) = (   0.4594704  -0.2652754   0.3646077), wk =   0.0054348
        k(  173) = (   0.4534120  -0.2617776   0.3848637), wk =   0.0054348
        k(  174) = (   0.4473536  -0.2582797   0.4051197), wk =   0.0054348
        k(  175) = (   0.4412952  -0.2547819   0.4253757), wk =   0.0054348
        k(  176) = (   0.4352369  -0.2512841   0.4456316), wk =   0.0054348
        k(  177) = (   0.4291785  -0.2477863   0.4658876), wk =   0.0054348
        k(  178) = (   0.4231201  -0.2442885   0.4861436), wk =   0.0054348
        k(  179) = (   0.4170617  -0.2407907   0.5063996), wk =   0.0054348
        k(  180) = (   0.4110033  -0.2372928   0.5266556), wk =   0.0054348
        k(  181) = (   0.4049449  -0.2337950   0.5469116), wk =   0.0054348
        k(  182) = (   0.3988865  -0.2302972   0.5671676), wk =   0.0054348
        k(  183) = (   0.3928281  -0.2267994   0.5874235), wk =   0.0054348
        k(  184) = (   0.3867697  -0.2233016   0.6076795), wk =   0.0054348

                       cryst. coord.
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0054348
        k(    2) = (   0.0250000   0.0000000   0.0000000), wk =   0.0054348
        k(    3) = (   0.0500000   0.0000000   0.0000000), wk =   0.0054348
        k(    4) = (   0.0750000   0.0000000   0.0000000), wk =   0.0054348
        k(    5) = (   0.1000000   0.0000000   0.0000000), wk =   0.0054348
        k(    6) = (   0.1250000   0.0000000   0.0000000), wk =   0.0054348
        k(    7) = (   0.1500000   0.0000000   0.0000000), wk =   0.0054348
        k(    8) = (   0.1750000   0.0000000   0.0000000), wk =   0.0054348
        k(    9) = (   0.2000000   0.0000000   0.0000000), wk =   0.0054348
        k(   10) = (   0.2250000   0.0000000   0.0000000), wk =   0.0054348
        k(   11) = (   0.2500000   0.0000000   0.0000000), wk =   0.0054348
        k(   12) = (   0.2750000   0.0000000   0.0000000), wk =   0.0054348
        k(   13) = (   0.3000000   0.0000000   0.0000000), wk =   0.0054348
        k(   14) = (   0.3250000   0.0000000   0.0000000), wk =   0.0054348
        k(   15) = (   0.3500000   0.0000000   0.0000000), wk =   0.0054348
        k(   16) = (   0.3750000   0.0000000   0.0000000), wk =   0.0054348
        k(   17) = (   0.4000000   0.0000000   0.0000000), wk =   0.0054348
        k(   18) = (   0.4250000   0.0000000   0.0000000), wk =   0.0054348
        k(   19) = (   0.4500000   0.0000000   0.0000000), wk =   0.0054348
        k(   20) = (   0.4750000   0.0000000   0.0000000), wk =   0.0054348
        k(   21) = (   0.5000000   0.0000000   0.0000000), wk =   0.0054348
        k(   22) = (   0.5000000   0.0123091  -0.0123091), wk =   0.0054348
        k(   23) = (   0.5000000   0.0246183  -0.0246183), wk =   0.0054348
        k(   24) = (   0.5000000   0.0369274  -0.0369274), wk =   0.0054348
        k(   25) = (   0.5000000   0.0492366  -0.0492366), wk =   0.0054348
        k(   26) = (   0.5000000   0.0615457  -0.0615457), wk =   0.0054348
        k(   27) = (   0.5000000   0.0738549  -0.0738549), wk =   0.0054348
        k(   28) = (   0.5000000   0.0861640  -0.0861640), wk =   0.0054348
        k(   29) = (   0.5000000   0.0984732  -0.0984732), wk =   0.0054348
        k(   30) = (   0.5000000   0.1107823  -0.1107823), wk =   0.0054348
        k(   31) = (   0.5000000   0.1230915  -0.1230915), wk =   0.0054348
        k(   32) = (   0.5000000   0.1354006  -0.1354006), wk =   0.0054348
        k(   33) = (   0.5000000   0.1477098  -0.1477098), wk =   0.0054348
        k(   34) = (   0.5000000   0.1600189  -0.1600189), wk =   0.0054348
        k(   35) = (   0.5000000   0.1723281  -0.1723281), wk =   0.0054348
        k(   36) = (   0.5000000   0.1846372  -0.1846372), wk =   0.0054348
        k(   37) = (   0.5000000   0.1969463  -0.1969463), wk =   0.0054348
        k(   38) = (   0.5000000   0.2092555  -0.2092555), wk =   0.0054348
        k(   39) = (   0.5000000   0.2215646  -0.2215646), wk =   0.0054348
        k(   40) = (   0.5000000   0.2338738  -0.2338738), wk =   0.0054348
        k(   41) = (   0.5000000   0.2461829  -0.2461829), wk =   0.0054348
        k(   42) = (   0.7538171   0.5000000   0.2461829), wk =   0.0054348
        k(   43) = (   0.7411262   0.5000000   0.2588738), wk =   0.0054348
        k(   44) = (   0.7284354   0.5000000   0.2715646), wk =   0.0054348
        k(   45) = (   0.7157445   0.5000000   0.2842555), wk =   0.0054348
        k(   46) = (   0.7030537   0.5000000   0.2969463), wk =   0.0054348
        k(   47) = (   0.6903628   0.5000000   0.3096372), wk =   0.0054348
        k(   48) = (   0.6776719   0.5000000   0.3223281), wk =   0.0054348
        k(   49) = (   0.6649811   0.5000000   0.3350189), wk =   0.0054348
        k(   50) = (   0.6522902   0.5000000   0.3477098), wk =   0.0054348
        k(   51) = (   0.6395994   0.5000000   0.3604006), wk =   0.0054348
        k(   52) = (   0.6269085   0.5000000   0.3730915), wk =   0.0054348
        k(   53) = (   0.6142177   0.5000000   0.3857823), wk =   0.0054348
        k(   54) = (   0.6015268   0.5000000   0.3984732), wk =   0.0054348
        k(   55) = (   0.5888360   0.5000000   0.4111640), wk =   0.0054348
        k(   56) = (   0.5761451   0.5000000   0.4238549), wk =   0.0054348
        k(   57) = (   0.5634543   0.5000000   0.4365457), wk =   0.0054348
        k(   58) = (   0.5507634   0.5000000   0.4492366), wk =   0.0054348
        k(   59) = (   0.5380726   0.5000000   0.4619274), wk =   0.0054348
        k(   60) = (   0.5253817   0.5000000   0.4746183), wk =   0.0054348
        k(   61) = (   0.5126909   0.5000000   0.4873091), wk =   0.0054348
        k(   62) = (   0.5000000   0.5000000   0.5000000), wk =   0.0054348
        k(   63) = (   0.4750000   0.4750000   0.4750000), wk =   0.0054348
        k(   64) = (   0.4500000   0.4500000   0.4500000), wk =   0.0054348
        k(   65) = (   0.4250000   0.4250000   0.4250000), wk =   0.0054348
        k(   66) = (   0.4000000   0.4000000   0.4000000), wk =   0.0054348
        k(   67) = (   0.3750000   0.3750000   0.3750000), wk =   0.0054348
        k(   68) = (   0.3500000   0.3500000   0.3500000), wk =   0.0054348
        k(   69) = (   0.3250000   0.3250000   0.3250000), wk =   0.0054348
        k(   70) = (   0.3000000   0.3000000   0.3000000), wk =   0.0054348
        k(   71) = (   0.2750000   0.2750000   0.2750000), wk =   0.0054348
        k(   72) = (   0.2500000   0.2500000   0.2500000), wk =   0.0054348
        k(   73) = (   0.2250000   0.2250000   0.2250000), wk =   0.0054348
        k(   74) = (   0.2000000   0.2000000   0.2000000), wk =   0.0054348
        k(   75) = (   0.1750000   0.1750000   0.1750000), wk =   0.0054348
        k(   76) = (   0.1500000   0.1500000   0.1500000), wk =   0.0054348
        k(   77) = (   0.1250000   0.1250000   0.1250000), wk =   0.0054348
        k(   78) = (   0.1000000   0.1000000   0.1000000), wk =   0.0054348
        k(   79) = (   0.0750000   0.0750000   0.0750000), wk =   0.0054348
        k(   80) = (   0.0500000   0.0500000   0.0500000), wk =   0.0054348
        k(   81) = (   0.0250000   0.0250000   0.0250000), wk =   0.0054348
        k(   82) = (   0.0000000   0.0000000   0.0000000), wk =   0.0054348
        k(   83) = (   0.0186546  -0.0000000  -0.0186546), wk =   0.0054348
        k(   84) = (   0.0373091  -0.0000000  -0.0373091), wk =   0.0054348
        k(   85) = (   0.0559637  -0.0000000  -0.0559637), wk =   0.0054348
        k(   86) = (   0.0746183  -0.0000000  -0.0746183), wk =   0.0054348
        k(   87) = (   0.0932729  -0.0000000  -0.0932729), wk =   0.0054348
        k(   88) = (   0.1119274  -0.0000000  -0.1119274), wk =   0.0054348
        k(   89) = (   0.1305820  -0.0000000  -0.1305820), wk =   0.0054348
        k(   90) = (   0.1492366  -0.0000000  -0.1492366), wk =   0.0054348
        k(   91) = (   0.1678912  -0.0000000  -0.1678912), wk =   0.0054348
        k(   92) = (   0.1865457  -0.0000000  -0.1865457), wk =   0.0054348
        k(   93) = (   0.2052003  -0.0000000  -0.2052003), wk =   0.0054348
        k(   94) = (   0.2238549  -0.0000000  -0.2238549), wk =   0.0054348
        k(   95) = (   0.2425095  -0.0000000  -0.2425095), wk =   0.0054348
        k(   96) = (   0.2611640  -0.0000000  -0.2611640), wk =   0.0054348
        k(   97) = (   0.2798186  -0.0000000  -0.2798186), wk =   0.0054348
        k(   98) = (   0.2984732  -0.0000000  -0.2984732), wk =   0.0054348
        k(   99) = (   0.3171277  -0.0000000  -0.3171277), wk =   0.0054348
        k(  100) = (   0.3357823  -0.0000000  -0.3357823), wk =   0.0054348
        k(  101) = (   0.3544369  -0.0000000  -0.3544369), wk =   0.0054348
        k(  102) = (   0.3730915  -0.0000000  -0.3730915), wk =   0.0054348
        k(  103) = (   0.6269085   0.3730915  -0.0000000), wk =   0.0054348
        k(  104) = (   0.6205631   0.3794369  -0.0000000), wk =   0.0054348
        k(  105) = (   0.6142177   0.3857823  -0.0000000), wk =   0.0054348
        k(  106) = (   0.6078723   0.3921277  -0.0000000), wk =   0.0054348
        k(  107) = (   0.6015268   0.3984732  -0.0000000), wk =   0.0054348
        k(  108) = (   0.5951814   0.4048186  -0.0000000), wk =   0.0054348
        k(  109) = (   0.5888360   0.4111640  -0.0000000), wk =   0.0054348
        k(  110) = (   0.5824905   0.4175095  -0.0000000), wk =   0.0054348
        k(  111) = (   0.5761451   0.4238549  -0.0000000), wk =   0.0054348
        k(  112) = (   0.5697997   0.4302003  -0.0000000), wk =   0.0054348
        k(  113) = (   0.5634543   0.4365457  -0.0000000), wk =   0.0054348
        k(  114) = (   0.5571088   0.4428912  -0.0000000), wk =   0.0054348
        k(  115) = (   0.5507634   0.4492366  -0.0000000), wk =   0.0054348
        k(  116) = (   0.5444180   0.4555820  -0.0000000), wk =   0.0054348
        k(  117) = (   0.5380726   0.4619274  -0.0000000), wk =   0.0054348
        k(  118) = (   0.5317271   0.4682729  -0.0000000), wk =   0.0054348
        k(  119) = (   0.5253817   0.4746183  -0.0000000), wk =   0.0054348
        k(  120) = (   0.5190363   0.4809637  -0.0000000), wk =   0.0054348
        k(  121) = (   0.5126909   0.4873091  -0.0000000), wk =   0.0054348
        k(  122) = (   0.5063454   0.4936546  -0.0000000), wk =   0.0054348
        k(  123) = (   0.5000000   0.5000000   0.0000000), wk =   0.0054348
        k(  124) = (   0.5063454   0.5063454   0.0123091), wk =   0.0054348
        k(  125) = (   0.5126909   0.5126909   0.0246183), wk =   0.0054348
        k(  126) = (   0.5190363   0.5190363   0.0369274), wk =   0.0054348
        k(  127) = (   0.5253817   0.5253817   0.0492366), wk =   0.0054348
        k(  128) = (   0.5317271   0.5317271   0.0615457), wk =   0.0054348
        k(  129) = (   0.5380726   0.5380726   0.0738549), wk =   0.0054348
        k(  130) = (   0.5444180   0.5444180   0.0861640), wk =   0.0054348
        k(  131) = (   0.5507634   0.5507634   0.0984732), wk =   0.0054348
        k(  132) = (   0.5571088   0.5571088   0.1107823), wk =   0.0054348
        k(  133) = (   0.5634543   0.5634543   0.1230915), wk =   0.0054348
        k(  134) = (   0.5697997   0.5697997   0.1354006), wk =   0.0054348
        k(  135) = (   0.5761451   0.5761451   0.1477098), wk =   0.0054348
        k(  136) = (   0.5824905   0.5824905   0.1600189), wk =   0.0054348
        k(  137) = (   0.5888360   0.5888360   0.1723281), wk =   0.0054348
        k(  138) = (   0.5951814   0.5951814   0.1846372), wk =   0.0054348
        k(  139) = (   0.6015268   0.6015268   0.1969463), wk =   0.0054348
        k(  140) = (   0.6078723   0.6078723   0.2092555), wk =   0.0054348
        k(  141) = (   0.6142177   0.6142177   0.2215646), wk =   0.0054348
        k(  142) = (   0.6205631   0.6205631   0.2338738), wk =   0.0054348
        k(  143) = (   0.6269085   0.6269085   0.2461829), wk =   0.0054348
        k(  144) = (   0.6205631   0.6205631   0.2588738), wk =   0.0054348
        k(  145) = (   0.6142177   0.6142177   0.2715646), wk =   0.0054348
        k(  146) = (   0.6078723   0.6078723   0.2842555), wk =   0.0054348
        k(  147) = (   0.6015268   0.6015268   0.2969463), wk =   0.0054348
        k(  148) = (   0.5951814   0.5951814   0.3096372), wk =   0.0054348
        k(  149) = (   0.5888360   0.5888360   0.3223281), wk =   0.0054348
        k(  150) = (   0.5824905   0.5824905   0.3350189), wk =   0.0054348
        k(  151) = (   0.5761451   0.5761451   0.3477098), wk =   0.0054348
        k(  152) = (   0.5697997   0.5697997   0.3604006), wk =   0.0054348
        k(  153) = (   0.5634543   0.5634543   0.3730915), wk =   0.0054348
        k(  154) = (   0.5571088   0.5571088   0.3857823), wk =   0.0054348
        k(  155) = (   0.5507634   0.5507634   0.3984732), wk =   0.0054348
        k(  156) = (   0.5444180   0.5444180   0.4111640), wk =   0.0054348
        k(  157) = (   0.5380726   0.5380726   0.4238549), wk =   0.0054348
        k(  158) = (   0.5317271   0.5317271   0.4365457), wk =   0.0054348
        k(  159) = (   0.5253817   0.5253817   0.4492366), wk =   0.0054348
        k(  160) = (   0.5190363   0.5190363   0.4619274), wk =   0.0054348
        k(  161) = (   0.5126909   0.5126909   0.4746183), wk =   0.0054348
        k(  162) = (   0.5063454   0.5063454   0.4873091), wk =   0.0054348
        k(  163) = (   0.5000000   0.5000000   0.5000000), wk =   0.0054348
        k(  164) = (   0.5000000   0.0000000   0.0000000), wk =   0.0054348
        k(  165) = (   0.5126909   0.0186546   0.0186546), wk =   0.0054348
        k(  166) = (   0.5253817   0.0373091   0.0373091), wk =   0.0054348
        k(  167) = (   0.5380726   0.0559637   0.0559637), wk =   0.0054348
        k(  168) = (   0.5507634   0.0746183   0.0746183), wk =   0.0054348
        k(  169) = (   0.5634543   0.0932729   0.0932729), wk =   0.0054348
        k(  170) = (   0.5761451   0.1119274   0.1119274), wk =   0.0054348
        k(  171) = (   0.5888360   0.1305820   0.1305820), wk =   0.0054348
        k(  172) = (   0.6015268   0.1492366   0.1492366), wk =   0.0054348
        k(  173) = (   0.6142177   0.1678912   0.1678912), wk =   0.0054348
        k(  174) = (   0.6269085   0.1865457   0.1865457), wk =   0.0054348
        k(  175) = (   0.6395994   0.2052003   0.2052003), wk =   0.0054348
        k(  176) = (   0.6522902   0.2238549   0.2238549), wk =   0.0054348
        k(  177) = (   0.6649811   0.2425095   0.2425095), wk =   0.0054348
        k(  178) = (   0.6776719   0.2611640   0.2611640), wk =   0.0054348
        k(  179) = (   0.6903628   0.2798186   0.2798186), wk =   0.0054348
        k(  180) = (   0.7030537   0.2984732   0.2984732), wk =   0.0054348
        k(  181) = (   0.7157445   0.3171277   0.3171277), wk =   0.0054348
        k(  182) = (   0.7284354   0.3357823   0.3357823), wk =   0.0054348
        k(  183) = (   0.7411262   0.3544369   0.3544369), wk =   0.0054348
        k(  184) = (   0.7538171   0.3730915   0.3730915), wk =   0.0054348

     Dense  grid:  1935833 G-vectors     FFT dimensions: ( 180, 180, 180)

     Smooth grid:  1385067 G-vectors     FFT dimensions: ( 160, 160, 160)



/* the calculation stops at this point (system usage by the program in
terms of RAM and cpu usage goes to nearly 0 after this) and the output file
does not change even after a week of letting it run*/


Any suggestions of what I am missing or doing wrong surely helps. Thanks in
advance.



Srihari
Research scholar
Department of Physics
Manipal Institute of Technology
India
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