&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       = -1.2441713768251543
   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 1.3438900193 1.3837364140 15.8200314048 
Cu 3.8615416210 1.3532360778 15.7364303127 
Cu 1.3818267511 3.8695584093 15.8604752169 
Cu 3.8757451919 3.8777702989 15.7708098935 
Cu 0.0987252871 0.0926631275 17.5858194873 
Cu 2.5998477282 0.0637701837 17.5812223069 
Cu 0.1193229387 2.6563891220 17.7428284983 
Cu 2.6168318531 2.5738446341 17.6886981602 
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 1.3711482344 6.3798785400 15.7839850527 
Cu 3.8756100851 6.3924262390 15.7654259410 
Cu 1.3531407385 8.9072772271 15.7717783618 
Cu 3.8633477843 8.9024725152 15.7702870334 
Cu 0.0899288119 5.1788908701 17.5825447748 
Cu 2.5461949602 5.1423016349 17.7211182114 
Cu 0.0983416942 7.6664108938 17.5821114988 
Cu 2.6049922603 7.6578024865 17.6092526804 
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 6.3891455082 1.3661560986 15.8079015557 
Cu 8.9032978154 1.3773257157 15.8459675411 
Cu 6.3853092522 3.8416048128 15.8501414836 
Cu 8.9122432391 3.8356755289 15.8295113993 
Cu 5.1228096452 0.0868089180 17.5439941474 
Cu 7.6401267638 0.0293009051 17.5864307776 
Cu 5.0843699001 2.5591932407 17.6779343400 
Cu 7.5813269825 2.5742387497 17.7598084122 
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 6.3875864870 6.3689528190 15.7804337355 
Cu 8.9136724758 6.3830103425 15.7677132813 
Cu 6.3962463721 8.9066543478 15.7606981954 
Cu 8.9104746213 8.9162083550 15.7778896218 
Pd 5.1477618893 5.1714530804 17.8339293308 
Cu 7.7043154217 5.1188674105 17.5951830339 
Cu 5.1463603889 7.7269398943 17.5841708807 
Cu 7.6559172843 7.6135673634 17.5776411020 
O 3.7713146101 5.7508694779 20.3842196447 
C 3.7506720412 5.5848393550 19.1904505363 
O 3.8987796058 2.0144896121 20.3228893237 
C 3.8399587972 2.2125505592 19.1500330180 
O 6.4551588730 2.5943079832 22.1985177821 
H 6.1215651983 3.5248047312 22.2928792565 
H 5.6760119779 2.0269143050 22.3413060355 
O 5.6280289840 5.2328098504 22.4579232864 
H 5.1476984593 5.4034367985 23.2910242009 
H 4.9885511408 5.4219902519 21.7343941136 
O 7.9292339547 6.7692265814 22.3518122192 
H 7.8679456575 7.6338728918 21.8714661030 
H 7.0459413492 6.3244817342 22.3023303947 
O 7.6729694374 1.8490576825 19.8613401350 
H 7.0952553047 2.2178726509 20.5908976120 
H 8.5995873747 2.1927705569 20.0667282789 
O 1.4934120442 1.3299945064 21.8025203451 
H 2.4157010984 1.5215320618 21.5372467787 
H 1.3253892914 0.3966966326 21.4768304451 
O 1.8119804200 6.8303405694 22.0978564163 
H 1.0946528775 6.1302212794 22.0317427575 
H 2.5308801565 6.4920572155 21.5204612447 
O 0.0227627927 2.8343854363 20.1342020696 
H -0.0546181940 3.7158466020 20.5865421177 
H 0.6193995085 2.2746076169 20.7267031154 
O -0.1882961592 5.0336657749 21.8891115342 
H -0.9680927145 5.6747692982 21.9676721471 
H -0.2115444111 4.5046087081 22.7090485379 
O 8.2462550530 -0.7188177349 21.3874657108 
H 7.9203982566 -0.0411182959 20.7542888063 
H 9.1968899761 -0.8633437061 21.1348884976 
O 0.8656112286 -1.1116765663 20.8703676613 
H 1.0166976780 -1.2104210121 19.9004729155 
H 1.2378739087 -1.9487199855 21.3121760221 

