&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuPd_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       = -1.6305907331844567
   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
Pd 106.42 Pd.pbe-n-rrkjus_psl.0.3.0.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 1.3533498465 1.3533498465 12.1140650259  0 0 0
Cu 3.8719940629 1.3533605708 12.1141032244  0 0 0
Cu 1.3533605708 3.8719940629 12.1141032244  0 0 0
Cu 3.8720086562 3.8720086562 12.1141881746  0 0 0
Cu 0.0941396340 0.0941396340 13.9281069723  0 0 0
Cu 2.6127253527 0.0941463780 13.9281191381  0 0 0
Cu 0.0941463780 2.6127253527 13.9281191381  0 0 0
Cu 2.6127297678 2.6127297678 13.9281353723  0 0 0
Cu 1.3374675058 1.3828472873 15.8136759270 
Cu 3.8596105470 1.3597892293 15.7613636398 
Cu 1.3657292030 3.8614847954 15.8216982551 
Cu 3.8802005784 3.8832737201 15.7717196596 
Cu 0.1088858103 0.0703212093 17.5568213701 
Cu 2.6082392382 0.0539178160 17.5587130506 
Cu 0.1276109176 2.6475068339 17.7354481562 
Cu 2.6265470659 2.5644547959 17.6704791528 
Cu 1.3534102259 6.3905145793 12.1142042257  0 0 0
Cu 3.8720510583 6.3905331129 12.1142407929  0 0 0
Cu 1.3534399654 8.9090577350 12.1142607814  0 0 0
Cu 3.8720861073 8.9090814147 12.1143113371  0 0 0
Cu 0.0941727454 5.1312293689 13.9282352836  0 0 0
Cu 2.6127567709 5.1312408400 13.9282461092  0 0 0
Cu 0.0942058092 7.6498423003 13.9282943548  0 0 0
Cu 2.6127908229 7.6498522827 13.9282975988  0 0 0
Cu 1.3740628814 6.3773535940 15.7828726402 
Cu 3.8812497261 6.3845498513 15.7979841415 
Cu 1.3495273889 8.9053102127 15.7582157360 
Cu 3.8680681082 8.9063097672 15.7523936384 
Cu 0.1202900415 5.1802908544 17.5703541838 
Cu 2.5962780702 5.1379592040 17.7021346291 
Cu 0.0924321823 7.6597467010 17.5745211721 
Cu 2.6088156615 7.6560553736 17.5761219029 
Cu 6.3905145793 1.3534102259 12.1142042257  0 0 0
Cu 8.9090577350 1.3534399654 12.1142607814  0 0 0
Cu 6.3905331129 3.8720510583 12.1142407929  0 0 0
Cu 8.9090814147 3.8720861073 12.1143113371  0 0 0
Cu 5.1312293689 0.0941727454 13.9282352836  0 0 0
Cu 7.6498423003 0.0942058092 13.9282943548  0 0 0
Cu 5.1312408400 2.6127567709 13.9282461092  0 0 0
Cu 7.6498522827 2.6127908229 13.9282975988  0 0 0
Cu 6.3917318623 1.3706346272 15.8057107488 
Cu 8.9030142379 1.3715370128 15.8396537754 
Cu 6.4053585027 3.8573456550 15.8249881872 
Cu 8.9229723157 3.8366731589 15.8266575217 
Cu 5.1172628901 0.0875417140 17.5500682941 
Cu 7.6384789162 0.0388836196 17.6075127619 
Cu 5.0729414880 2.5707302807 17.6568018674 
Cu 7.5735438103 2.6058045966 17.7115429752 
Cu 6.3905742252 6.3905742252 12.1143398909  0 0 0
Cu 8.9091197410 6.3906065757 12.1144004811  0 0 0
Cu 6.3906065757 8.9091197410 12.1144004811  0 0 0
Cu 8.9091501312 8.9091501312 12.1144557506  0 0 0
Cu 5.1312684808 5.1312684808 13.9283554705  0 0 0
Cu 7.6498831745 5.1312994923 13.9284044575  0 0 0
Cu 5.1312994923 7.6498831745 13.9284044575  0 0 0
Cu 7.6499166718 7.6499166718 13.9284729188  0 0 0
Cu 6.4085151349 6.3983070915 15.7661327952 
Cu 8.9189138486 6.3894510617 15.7639416830 
Cu 6.3977180878 8.9178697793 15.7741443291 
Cu 8.8996391711 8.9181950393 15.7783810374 
Pd 5.1951656124 5.1961371450 17.7811184940 
Cu 7.7359757261 5.1375581519 17.5848022057 
Cu 5.1268793633 7.7357756973 17.5820879405 
Cu 7.6444221672 7.6263439592 17.5940898357 
O 3.8542964120 5.2614171708 20.3460384887 
C 3.8357366647 4.5843882181 19.2547415138 
O 3.8928549656 2.4025083214 20.2975748966 
C 3.8371251711 3.1018201101 19.2145496100 
O 6.1658651674 2.4775850792 21.6435625156 
H 6.2209621138 3.4448399028 21.8626018317 
H 5.2743170123 2.4193167144 21.1822948444 
O 5.8319870480 5.2048372941 22.0610295116 
H 5.4313927561 5.3920822300 22.9299047161 
H 5.0726184266 5.2275526145 21.3946059905 
O 8.0545807495 6.6851163830 21.7597635092 
H 8.0222143013 7.5944893853 21.3626105740 
H 7.1518597438 6.2693141459 21.7397611624 
O 7.7301830242 1.7070934141 19.6780707036 
H 7.1109867981 2.0622208397 20.4078750248 
H 8.6535409447 2.0565275945 19.8901674190 
O 1.7132335829 1.3392051361 21.3359822061 
H 2.5809000674 1.6334978438 20.9310510313 
H 1.5841866178 0.3825296146 21.0778301334 
O 1.9528134026 6.6648442007 21.5439921985 
H 1.1922302453 6.0203956619 21.4743324553 
H 2.6732700744 6.2324492535 21.0028083037 
O 0.0534938186 2.7174303686 19.8884387887 
H -0.0189153727 3.6170027429 20.3298547479 
H 0.7292391007 2.1670316630 20.4334936278 
O -0.1421145732 4.9349081751 21.3988286199 
H -0.9081473337 5.6099647524 21.4189769014 
H -0.1635897832 4.5043679611 22.2742648874 
O 8.4529844608 -0.7711729621 21.1470492693 
H 8.1123196466 -0.1078543539 20.5057245982 
H 9.4070951142 -0.9102567194 20.8949401124 
O 1.0616321115 -1.1651364790 20.6008625358 
H 1.1454446140 -1.2068123486 19.6155406578 
H 1.4379994054 -2.0562820648 20.9418186557 

