&CONTROL
    calculation     = 'scf',
    prefix          = 'nithish2',
    verbosity       = 'high'
    outdir          = '/scratch/nithish.k/temp2/',
    pseudo_dir      = './',
/

&SYSTEM
    ibrav = 0
    nat   = 47
    ntyp  = 3
    ecutwfc = 60
    ecutrho = 600
    occupations = 'smearing'
    smearing = 'gaussian'
    degauss = 0.05
    nbnd = 500
/

&ELECTRONS
conv_thr = 1.D-8
/

&IONS
/
&cell
/

CELL_PARAMETERS (angstrom)
   8.921684361  -0.031270509  -0.074219628
  -0.031120355   8.923689353  -0.044624467
   0.008281990  -0.041509613   8.603799937

ATOMIC_SPECIES
Cu     63.54600  Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
Ga     69.723    Ga.pbe-dn-kjpaw_psl.1.0.0.UPF
O      15.99940  O.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS (crystal)
Cu            0.1275486719        0.1274421833        0.3883403574
Cu            0.3639992958        0.1039319557        0.1285458027
Cu            0.1040984350        0.3639314882        0.1285756840
Ga            0.3966867784        0.3969277746        0.2977875737
O             0.2546488315        0.2550495167        0.2608419166
O             0.0027553444        0.0022314258       -0.0134509523
Cu            0.1298550033        0.1298668849        0.8704636630
Cu            0.3796375057        0.1322449035        0.6318809030
Cu            0.1322551241        0.3796205479        0.6319026744
Cu            0.3664926625        0.3664878720        0.9177094762
O             0.2592103478        0.2596097366        0.7577803624
O             0.0034585420        0.0030894079        0.5125573977
Cu            0.1206804315        0.6343356953        0.3788853079
Cu            0.3615771865        0.6592888884        0.1069384320
Cu            0.1186969929        0.8834253359        0.1215606896
Cu            0.3679869622        0.8859037309        0.3816416574
O             0.2371186453        0.7675537386        0.2567449195
O            -0.0068681707        0.4989018361       -0.0020612254
Cu            0.1229527040        0.6211577713        0.8743029025
Cu            0.3724116384        0.6172158369        0.6091475424
Cu            0.1260987817        0.8699314081        0.6309963180
Cu            0.3796173144        0.8632899835        0.8721735479
O             0.2543198214        0.7383289235        0.7474813179
O             0.0080903306        0.4988880087        0.5027634347
Cu            0.6343114945        0.1205724303        0.3789719253
Cu            0.8835380919        0.1186319228        0.1216440936
Cu            0.6594298558        0.3615237239        0.1070670311
Cu            0.8859372454        0.3680497332        0.3818228352
O             0.7671983250        0.2375179824        0.2568956758
O             0.4993461732       -0.0072361860       -0.0020340258
Cu            0.6211431727        0.1228703050        0.8742816653
Cu            0.8698814823        0.1261177558        0.6310226643
Cu            0.6170942977        0.3725023302        0.6090801677
Cu            0.8633388025        0.3795954157        0.8720625840
O             0.7377599685        0.2547876128        0.7475394743
O             0.4991368735        0.0075420892        0.5027513066
Cu            0.6359769495        0.6359964521        0.3861322619
Cu            0.8718800943        0.6286440378        0.1200920666
Cu            0.6286282758        0.8719595609        0.1201043644
Cu            0.8788832812        0.8788640164        0.3823721697
O             0.7557994517        0.7562627187        0.2491001126
O             0.4563854792        0.4561092538        0.1046876694
Cu            0.8783462723        0.6263074474        0.6177846929
Cu            0.6262448528        0.8784153221        0.6177920922
Cu            0.8764603572        0.8765023561        0.8608387718
O             0.7589015779        0.7592703901        0.7266652423
O             0.4857801168        0.4852701473        0.4645241046

K_POINTS {automatic}
 2 2 2 0 0 0
 
HUBBARD ortho-atomic
U Cu-3d 11
U O-2p  10
