&CONTROL
    calculation     = 'bands',
    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)
   8.921686685  -0.031263670  -0.074225336
  -0.031113536   8.923688327  -0.044648714
   0.008281751  -0.041483978   8.603797669

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            0.1275488516        0.1274424389        0.3883402634
Cu            0.3639992324        0.1039319749        0.1285458062
Cu            0.1040982930        0.3639315643        0.1285756376
Ga            0.3966866014        0.3969275451        0.2977877129
O             0.2546488414        0.2550493539        0.2608421258
O             0.0027554726        0.0022316743       -0.0134510916
Cu            0.1298551042        0.1298670466        0.8704637560
Cu            0.3796377210        0.1322450497        0.6318808176
Cu            0.1322552451        0.3796207694        0.6319025934
Cu            0.3664924664        0.3664877323        0.9177094738
O             0.2592102435        0.2596095652        0.7577804386
O             0.0034586186        0.0030895987        0.5125569540
Cu            0.1206806335        0.6343355404        0.3788852614
Cu            0.3615770828        0.6592889686        0.1069382284
Cu            0.1186972636        0.8834254531        0.1215607179
Cu            0.3679870324        0.8859036682        0.3816417615
O             0.2371187118        0.7675536440        0.2567453513
O            -0.0068682059        0.4989019891       -0.0020615854
Cu            0.1229527026        0.6211575978        0.8743029019
Cu            0.3724116112        0.6172156038        0.6091475351
Cu            0.1260988494        0.8699314077        0.6309963647
Cu            0.3796173894        0.8632899048        0.8721735922
O             0.2543199460        0.7383286547        0.7474817969
O             0.0080904075        0.4988880526        0.5027629454
Cu            0.6343114027        0.1205727227        0.3789718468
Cu            0.8835381549        0.1186322656        0.1216440422
Cu            0.6594300379        0.3615236236        0.1070669084
Cu            0.8859372213        0.3680497850        0.3818228099
O             0.7671983239        0.2375179309        0.2568960470
O             0.4993461091       -0.0072360771       -0.0020343672
Cu            0.6211429806        0.1228703543        0.8742817096
Cu            0.8698815642        0.1261177521        0.6310226451
Cu            0.6170942406        0.3725022517        0.6090802657
Cu            0.8633386503        0.3795954911        0.8720627160
O             0.7377599720        0.2547875104        0.7475399082
O             0.4991369478        0.0075423644        0.5027508173
Cu            0.6359766614        0.6359961281        0.3861322719
Cu            0.8718798934        0.6286438731        0.1200920964
Cu            0.6286280967        0.8719593832        0.1201043425
Cu            0.8788832229        0.8788639246        0.3823721683
O             0.7557993262        0.7562624738        0.2491004534
O             0.4563851572        0.4561089971        0.1046875893
Cu            0.8783464122        0.6263073085        0.6177846284
Cu            0.6262447630        0.8784154051        0.6177920015
Cu            0.8764606869        0.8765026444        0.8608388270
O             0.7589016320        0.7592703725        0.7266656790
O             0.4857800999        0.4852703893        0.4645238834

K_POINTS {crystal_b}
 6
0.00000000      0.00000000      0.00000000     30 !gam
0.00000000      0.00000000      0.50000000     30 !X
0.50000000      0.00000000      0.50000000     30 !M
0.00000000      0.00000000      0.00000000     30 !gam
0.50000000      0.50000000      0.50000000     30 !R
0.00000000      0.50000000      0.00000000     30 !X

HUBBARD ortho-atomic
U Cu-3d 11
U O-2p  10
