BEGIN
BEGIN_PATH_INPUT
&PATH
  restart_mode      = 'restart'
  string_method     = 'neb',
  nstep_path        =450,
  ds                = 1.D0,
  opt_scheme        = "broyden",
  num_of_images     = 7,
  CI_scheme         = 'no-CI',
  path_thr          = 0.05D0,
  first_last_opt    = .TRUE.
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&CONTROL
  prefix         = "neb_O4_O5_neb_plusU"
  pseudo_dir   = "/home5/chph12/pseudo"
/
&SYSTEM
    a     =  1.01171e+01
    b     =  1.43077e+01
    c     =  2.99428e+01
    ibrav = 8
    nat   = 82
    ntyp  = 2
    ecutwfc =55,   
    occupations='smearing',
    smearing='gaussian', 
    degauss=0.01,
    tot_charge=0,
    vdw_corr = 'grimme-d3'

/

&ELECTRONS
    conv_thr = 1.0d-6,      
    mixing_beta =0.3,
    electron_maxstep=200
/
&IONS
    ion_dynamics = "bfgs"
/

ATOMIC_SPECIES
In    114.81800  In.pbe-dn-kjpaw_psl.1.0.0.UPF
O      15.99940  O.pbe-n-kjpaw_psl.1.0.0.UPF

K_POINTS {automatic}
 3 3 1 0 0 0 

HUBBARD (ortho-atomic)
U In-4d   7.0
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS {angstrom}
O       1.122287   2.447787  17.942813
O       6.180837   9.601657  17.942813
O       6.298185   6.316578  17.859835
O       1.239635  13.470448  17.859835
In      4.869529   4.581707  17.847430
In      9.928079  11.735577  17.847430
O       0.763899   5.980182  17.689394
O       5.822449  13.134052  17.689394
In      4.869529   0.763758  17.606416
In      9.928079   0.763758  17.606416
In      4.869529   7.917628  17.606416
In      9.928079   7.917628  17.606416
O       3.916610   2.701205  17.523439
O       8.975160   9.855075  17.523439
In      9.928079   4.099679  17.365403
In      4.869529  11.253550  17.365403
O       8.499424   2.364809  17.352998
O       3.440874   9.518679  17.352998
O       3.558222   6.233600  17.270020
O       8.616772  13.387470  17.270020
In      2.340254   2.311212  16.058963
In      7.398804   9.465082  16.058963
O       6.298185   1.017177  16.005366
O       1.239635   8.171047  16.005366
O       5.822449   4.257716  15.966928
O       0.763899  11.411586  15.966928
O       8.616772   7.581232  15.922388
O       3.558222   0.427362  15.922388
In      7.057959   6.129161  15.817949
In      1.999409   6.129161  15.817949
In      7.057959  13.283031  15.817949
In      1.999409  13.283031  15.817949
O       8.616772   4.677090  15.713510
O       3.558222  11.830960  15.713510
O       0.763899   0.846736  15.668970
O       5.822449   8.000606  15.668970
O       1.239635   4.087275  15.630532
O       6.298185  11.241145  15.630532
In      7.398804   2.793240  15.576935
In      2.340254   9.947110  15.576935
O       3.558222   6.024722  14.365878  0 0 0
O       8.616772  13.178592  14.365878  0 0 0
O       3.440874   2.739643  14.282900  0 0 0
O       8.499424   9.893513  14.282900  0 0 0
In      4.869529   1.004772  14.270495  0 0 0
In      9.928079   8.158642  14.270495  0 0 0
O       8.975160   2.403247  14.112459  0 0 0
O       3.916610   9.557117  14.112459  0 0 0
In      4.869529   4.340693  14.029481  0 0 0
In      9.928079   4.340693  14.029481  0 0 0
In      4.869529  11.494563  14.029481  0 0 0
In      9.928079  11.494563  14.029481  0 0 0
O       0.763899   6.278140  13.946504  0 0 0
O       5.822449  13.432010  13.946504  0 0 0
In      4.869529   7.676614  13.788468  0 0 0
In      9.928079   0.522744  13.788468  0 0 0
O       6.298185   5.941744  13.776063  0 0 0
O       1.239635  13.095614  13.776063  0 0 0
O       6.180837   2.656665  13.693085  0 0 0
O       1.122287   9.810535  13.693085  0 0 0
In      2.340254   5.888147  12.482028  0 0 0
In      7.398804  13.042017  12.482028  0 0 0
O       8.499424   4.594112  12.428431  0 0 0
O       3.440874  11.747982  12.428431  0 0 0
O       8.975160   7.834651  12.389993  0 0 0
O       3.916610   0.680781  12.389993  0 0 0
O       1.122287   4.004297  12.345453  0 0 0
O       6.180837  11.158167  12.345453  0 0 0
In      2.681100   2.552226  12.241014  0 0 0
In      7.739650   2.552226  12.241014  0 0 0
In      2.681100   9.706096  12.241014  0 0 0
In      7.739650   9.706096  12.241014  0 0 0
O       1.122287   1.100155  12.136575  0 0 0
O       6.180837   8.254025  12.136575  0 0 0
O       3.916610   4.423671  12.092035  0 0 0
O       8.975160  11.577541  12.092035  0 0 0
O       3.440874   7.664210  12.053597  0 0 0
O       8.499424   0.510340  12.053597  0 0 0
In      7.398804   6.370175  12.000000  0 0 0
In      2.340254  13.524045  12.000000  0 0 0
O       5.210000   6.316578  22.000000
O       4.090000   6.316578  22.000000

LAST_IMAGE
ATOMIC_POSITIONS {angstrom}
O             1.1367822384        2.4228759785       18.0397950990
O             6.2697623097        9.6795378298       18.0505017956
O             6.6116450918        6.5496013814       17.9993199575
O             1.2033208191       13.3660966524       18.0071719962
In            5.0551112992        4.2624138145       18.0637016027
In            9.9177513559       11.7981377849       17.7902078797
O             0.5602030381        6.0172786454       17.7927066723
O             5.6403796206       13.1154719462       17.9664456229
In            4.8823635641        0.6349601071       17.5946359946
In            9.9260484923        0.7836803584       17.6350808358
In            4.9395804226        8.0930931081       17.6753165304
In            9.9618092407        7.9290697275       17.5935318952
O             4.0522658085        2.4626509938       17.9300336279
O             9.1675210287        9.8413847614       17.8767752269
In            9.9630562713        4.0463854599       17.4537187207
In            4.9112035836       11.2463329120       17.4378668344
O             8.5058912353        2.4390653229       17.5217253618
O             3.4617504593        9.6562402323       17.5628112709
O             3.6546266813        6.4002295576       17.3089817335
O             8.5697884959       13.3871888317       17.4858982215
In            2.3765586523        2.3256000120       16.2300495668
In            7.4592019755        9.5338966536       16.2041079964
O             6.3296053703        0.9979574345       16.0231645277
O             1.2960729041        8.1751218241       16.0169953251
O             5.8211142339        4.2785709913       16.0657656257
O             0.7862609349       11.3705577285       15.9744725466
O             8.6037367014        7.6679237090       15.9786946327
O             3.5233523223        0.4581835677       15.9678826468
In            7.0599373596        6.1442074684       15.8449423146
In            1.9991689019        6.1192136159       15.8972323333
In            7.1323968883       13.2896848591       15.9234278163
In            1.9671012424       13.2817699357       15.8935812380
O             8.6124873169        4.6880287262       15.7412020738
O             3.5596890464       11.8485421676       15.7510154232
O             0.7822053889        0.8270923625       15.6838064908
O             5.8552980508        7.9984690074       15.7032242768
O             1.2789905760        4.1139171838       15.7505113729
O             6.3401012783       11.3051258485       15.7423101740
In            7.4597602563        2.8007068729       15.6890849297
In            2.4250762916        9.9528809183       15.6874684361
O             3.5582220000        6.0247220000       14.3658780000    0   0   0
O             8.6167720000       13.1785920000       14.3658780000    0   0   0
O             3.4408740000        2.7396430000       14.2829000000    0   0   0
O             8.4994240000        9.8935130000       14.2829000000    0   0   0
In            4.8695290000        1.0047720000       14.2704950000    0   0   0
In            9.9280790000        8.1586420000       14.2704950000    0   0   0
O             8.9751600000        2.4032470000       14.1124590000    0   0   0
O             3.9166100000        9.5571170000       14.1124590000    0   0   0
In            4.8695290000        4.3406930000       14.0294810000    0   0   0
In            9.9280790000        4.3406930000       14.0294810000    0   0   0
In            4.8695290000       11.4945630000       14.0294810000    0   0   0
In            9.9280790000       11.4945630000       14.0294810000    0   0   0
O             0.7638990000        6.2781400000       13.9465040000    0   0   0
O             5.8224490000       13.4320100000       13.9465040000    0   0   0
In            4.8695290000        7.6766140000       13.7884680000    0   0   0
In            9.9280790000        0.5227440000       13.7884680000    0   0   0
O             6.2981850000        5.9417440000       13.7760630000    0   0   0
O             1.2396350000       13.0956140000       13.7760630000    0   0   0
O             6.1808370000        2.6566650000       13.6930850000    0   0   0
O             1.1222870000        9.8105350000       13.6930850000    0   0   0
In            2.3402540000        5.8881470000       12.4820280000    0   0   0
In            7.3988040000       13.0420170000       12.4820280000    0   0   0
O             8.4994240000        4.5941120000       12.4284310000    0   0   0
O             3.4408740000       11.7479820000       12.4284310000    0   0   0
O             8.9751600000        7.8346510000       12.3899930000    0   0   0
O             3.9166100000        0.6807810000       12.3899930000    0   0   0
O             1.1222870000        4.0042970000       12.3454530000    0   0   0
O             6.1808370000       11.1581670000       12.3454530000    0   0   0
In            2.6811000000        2.5522260000       12.2410140000    0   0   0
In            7.7396500000        2.5522260000       12.2410140000    0   0   0
In            2.6811000000        9.7060960000       12.2410140000    0   0   0
In            7.7396500000        9.7060960000       12.2410140000    0   0   0
O             1.1222870000        1.1001550000       12.1365750000    0   0   0
O             6.1808370000        8.2540250000       12.1365750000    0   0   0
O             3.9166100000        4.4236710000       12.0920350000    0   0   0
O             8.9751600000       11.5775410000       12.0920350000    0   0   0
O             3.4408740000        7.6642100000       12.0535970000    0   0   0
O             8.4994240000        0.5103400000       12.0535970000    0   0   0
In            7.3988040000        6.3701750000       12.0000000000    0   0   0
In            2.3402540000       13.5240450000       12.0000000000    0   0   0
O             6.6783987925        5.3526967045       18.8562396378
O             3.4786126884        5.5691019363       18.5355605922
END_POSITIONS
END_ENGINE_INPUT
END