&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuGa_100_4_2CO_10H2O_ac'
   etot_conv_thr    = 0.0001
   forc_conv_thr    = 0.001
   pseudo_dir       = '/leonardo/home/userexternal/wwang001/Pseudo'
/
&SYSTEM
   ibrav            = 8
   nat              = 98
   ntyp             = 5
   tot_charge       = -1.6425649724540996
   ecutwfc          = 40.0
   ecutrho          = 400.0
   occupations      = 'smearing'
   degauss          = 0.005
   smearing         = 'gaussian'
   celldm(1)        = 19.03786
   celldm(2)        = 1.0
   celldm(3)        = 2.91977
/
&ELECTRONS
   electron_maxstep = 200
   conv_thr         = 1e-09
   mixing_mode      = 'local-TF'
   mixing_beta      = 0.4
   diagonalization  = 'david'
   diago_david_ndim = 2
/
&IONS
   ion_dynamics     = 'bfgs'
/
&CELL
/

ATOMIC_SPECIES
Cu 63.546 Cu.pbe-dn-rrkjus_psl.1.0.0.UPF
Ga 69.723 Ga.pbe-dnl-rrkjus_psl.1.0.0.UPF
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF
C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF

K_POINTS automatic
3 3 1  0 0 0

ATOMIC_POSITIONS angstrom
Cu 1.3514779481 1.3514779481 12.0288429605  0 0 0
Cu 3.8701221645 1.3514886724 12.0288811590  0 0 0
Cu 1.3514886724 3.8701221645 12.0288811590  0 0 0
Cu 3.8701367578 3.8701367578 12.0289661092  0 0 0
Cu 0.0922677356 0.0922677356 13.8428849069  0 0 0
Cu 2.6108534543 0.0922744796 13.8428970727  0 0 0
Cu 0.0922744796 2.6108534543 13.8428970727  0 0 0
Cu 2.6108578694 2.6108578694 13.8429133069  0 0 0
Cu 1.3475769608 1.3972482049 15.7248182288 
Cu 3.8649157663 1.3550398179 15.6800961652 
Cu 1.3627703637 3.8731327610 15.7426948886 
Cu 3.8692775827 3.8784004500 15.6768787589 
Cu 0.1059550396 0.0758710704 17.4505218227 
Cu 2.6067132979 0.0737765196 17.4653462049 
Cu 0.1444614830 2.6483173291 17.6326675564 
Cu 2.6468417137 2.5918712116 17.5734460217 
Cu 1.3515383275 6.3886426809 12.0289821603  0 0 0
Cu 3.8701791599 6.3886612145 12.0290187275  0 0 0
Cu 1.3515680670 8.9071858366 12.0290387160  0 0 0
Cu 3.8702142089 8.9072095163 12.0290892717  0 0 0
Cu 0.0923008470 5.1293574705 13.8430132182  0 0 0
Cu 2.6108848725 5.1293689416 13.8430240438  0 0 0
Cu 0.0923339108 7.6479704019 13.8430722894  0 0 0
Cu 2.6109189245 7.6479803843 13.8430755334  0 0 0
Cu 1.3760899320 6.3727774683 15.7070617952 
Cu 3.8720417754 6.3792728955 15.7034805236 
Cu 1.3505286399 8.9076381526 15.6615759349 
Cu 3.8749520164 8.8978987654 15.6708513146 
Cu 0.0859887842 5.1803424279 17.4830987320 
Cu 2.5966957134 5.1595960183 17.6191897273 
Cu 0.1036029352 7.6542766965 17.4783979436 
Cu 2.6183343817 7.6801258113 17.4800272977 
Cu 6.3886426809 1.3515383275 12.0289821603  0 0 0
Cu 8.9071858366 1.3515680670 12.0290387160  0 0 0
Cu 6.3886612145 3.8701791599 12.0290187275  0 0 0
Cu 8.9072095163 3.8702142089 12.0290892717  0 0 0
Cu 5.1293574705 0.0923008470 13.8430132182  0 0 0
Cu 7.6479704019 0.0923339108 13.8430722894  0 0 0
Cu 5.1293689416 2.6108848725 13.8430240438  0 0 0
Cu 7.6479803843 2.6109189245 13.8430755334  0 0 0
Cu 6.3853127125 1.3580717201 15.7143366676 
Cu 8.9047851416 1.3749080385 15.7330005877 
Cu 6.3881784407 3.8469484900 15.7384862604 
Cu 8.9078371309 3.8467401160 15.7452745482 
Cu 5.1121290319 0.0603130698 17.4710290374 
Cu 7.6328642463 0.0485159007 17.5050250483 
Cu 5.0973699406 2.5701211563 17.5485542554 
Cu 7.6028980521 2.6048962152 17.5971834441 
Cu 6.3887023268 6.3887023268 12.0291178255  0 0 0
Cu 8.9072478426 6.3887346773 12.0291784157  0 0 0
Cu 6.3887346773 8.9072478426 12.0291784157  0 0 0
Cu 8.9072782328 8.9072782328 12.0292336852  0 0 0
Cu 5.1293965824 5.1293965824 13.8431334051  0 0 0
Cu 7.6480112761 5.1294275939 13.8431823921  0 0 0
Cu 5.1294275939 7.6480112761 13.8431823921  0 0 0
Cu 7.6480447734 7.6480447734 13.8432508534  0 0 0
Cu 6.3853848223 6.3836581173 15.6925368165 
Cu 8.9091617733 6.3881606729 15.6761231868 
Cu 6.4003845744 8.9139147589 15.6822126923 
Cu 8.8979884268 8.9134694513 15.6942067086 
Ga 5.1779519415 5.1802051200 17.6489213317 
Cu 7.6705242564 5.1472970082 17.5083358091 
Cu 5.1516838003 7.6822016913 17.4902987936 
Cu 7.6602381453 7.6349000791 17.5138917137 
O 3.8117369515 5.2352557802 20.3111863518 
C 3.8331161922 4.5787961463 19.1932949172 
O 3.9181523586 2.3648677532 20.1805129331 
C 3.8957870901 3.1056630280 19.1249572076 
O 6.1893183852 2.4787622685 21.5166186561 
H 6.2320654090 3.4530987572 21.7140751390 
H 5.2936156742 2.3974721061 21.0663249187 
O 5.8497478291 5.1925332523 21.9122999484 
H 5.4997852662 5.3722451127 22.8040702648 
H 5.0461737522 5.2172838750 21.2873124283 
O 8.0532127490 6.6776589414 21.5769862284 
H 8.0219660941 7.5880944820 21.1824487784 
H 7.1496725440 6.2620034280 21.5651230957 
O 7.7279941339 1.6965702149 19.5513114864 
H 7.1103832548 2.0558667701 20.2835853369 
H 8.6537130087 2.0396633374 19.7673746192 
O 1.7210400341 1.3416422744 21.2143061290 
H 2.5895400425 1.6384516336 20.8118677009 
H 1.5909655411 0.3872953228 20.9457759604 
O 1.9263857659 6.6850287078 21.4272360748 
H 1.1665539920 6.0422872718 21.3504840791 
H 2.6550031370 6.2289448180 20.9079133752 
O 0.0476269122 2.6987465698 19.7730052218 
H -0.0285063443 3.6011753895 20.2105160371 
H 0.7301185622 2.1559184615 20.3191882317 
O -0.1492586210 4.9223276640 21.2541228160 
H -0.9148025925 5.5988155608 21.2597915749 
H -0.1761480714 4.5029443907 22.1346734920 
O 8.4500898984 -0.7782987252 20.9791025778 
H 8.1021394125 -0.1040667842 20.3526521903 
H 9.4052485924 -0.9036173981 20.7243655775 
O 1.0698129914 -1.1499463827 20.4551010125 
H 1.1755541322 -1.1915176875 19.4713089861 
H 1.4357234216 -2.0440457114 20.8049282365 

