&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'Cu100_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             = 4
   tot_charge       = -1.217873786568523
   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
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 1.3527918034 1.3527918034 11.9600398169  0 0 0
Cu 3.8714360198 1.3528025277 11.9600780154  0 0 0
Cu 1.3528025277 3.8714360198 11.9600780154  0 0 0
Cu 3.8714506131 3.8714506131 11.9601629656  0 0 0
Cu 0.0935815909 0.0935815909 13.7740817633  0 0 0
Cu 2.6121673096 0.0935883349 13.7740939291  0 0 0
Cu 0.0935883349 2.6121673096 13.7740939291  0 0 0
Cu 2.6121717247 2.6121717247 13.7741101633  0 0 0
Cu 1.3449391949 1.3867747592 15.6657879302 
Cu 3.8623751480 1.3461028723 15.5826153216 
Cu 1.3737380514 3.8660393550 15.7001428962 
Cu 3.8666881439 3.8778172279 15.5998703394 
Cu 0.0997755737 0.0885823359 17.4224394208 
Cu 2.5976752423 0.0722482794 17.4299529495 
Cu 0.1254124236 2.6490285645 17.5903496854 
Cu 2.6244009956 2.5935018299 17.5287931786 
Cu 1.3528521828 6.3900713677 11.9601790167  0 0 0
Cu 3.8714930152 6.3900899013 11.9602155839  0 0 0
Cu 1.3528819223 8.9086145234 11.9602355724  0 0 0
Cu 3.8715280642 8.9086382031 11.9602861281  0 0 0
Cu 0.0936147023 5.1307861573 13.7742100746  0 0 0
Cu 2.6121987278 5.1307976284 13.7742209002  0 0 0
Cu 0.0936477661 7.6493990887 13.7742691458  0 0 0
Cu 2.6122327798 7.6494090711 13.7742723898  0 0 0
Cu 1.3664299641 6.3790718008 15.6275243360 
Cu 3.8702162284 6.3913445010 15.5960954334 
Cu 1.3536698679 8.9143986351 15.6092301472 
Cu 3.8671826956 8.8991741410 15.6225519940 
Cu 0.0908840304 5.1787666884 17.4245394787 
Cu 2.6067150348 5.1494551114 17.5246987913 
Cu 0.0951776049 7.6661473092 17.4210486912 
Cu 2.6016037297 7.6673252780 17.4339087974 
Cu 6.3900713677 1.3528521828 11.9601790167  0 0 0
Cu 8.9086145234 1.3528819223 11.9602355724  0 0 0
Cu 6.3900899013 3.8714930152 11.9602155839  0 0 0
Cu 8.9086382031 3.8715280642 11.9602861281  0 0 0
Cu 5.1307861573 0.0936147023 13.7742100746  0 0 0
Cu 7.6493990887 0.0936477661 13.7742691458  0 0 0
Cu 5.1307976284 2.6121987278 13.7742209002  0 0 0
Cu 7.6494090711 2.6122327798 13.7742723898  0 0 0
Cu 6.3879305625 1.3664833069 15.6562835897 
Cu 8.9034716098 1.3791580911 15.6846187311 
Cu 6.3682128444 3.8491574928 15.6941006552 
Cu 8.9015862285 3.8418404275 15.6820053759 
Cu 5.1248768126 0.0686434533 17.4061806465 
Cu 7.6432073503 0.0391825042 17.4262073812 
Cu 5.0932449921 2.5969762762 17.4947957845 
Cu 7.5904722930 2.5853189405 17.5955990631 
Cu 6.3901310136 6.3901310136 11.9603146819  0 0 0
Cu 8.9086765294 6.3901633641 11.9603752721  0 0 0
Cu 6.3901633641 8.9086765294 11.9603752721  0 0 0
Cu 8.9087069196 8.9087069196 11.9604305416  0 0 0
Cu 5.1308252692 5.1308252692 13.7743302615  0 0 0
Cu 7.6494399629 5.1308562807 13.7743792485  0 0 0
Cu 5.1308562807 7.6494399629 13.7743792485  0 0 0
Cu 7.6494734602 7.6494734602 13.7744477098  0 0 0
Cu 6.3760092323 6.3635328138 15.6291858331 
Cu 8.9064922523 6.3834163977 15.6097831098 
Cu 6.3905146514 8.8996290575 15.6177336935 
Cu 8.9069334669 8.9147188817 15.6231984948 
Cu 5.1427664172 5.1415025381 17.5285136993 
Cu 7.6514518756 5.1330618882 17.4356181013 
Cu 5.1391205827 7.6578616517 17.4262643317 
Cu 7.6505434758 7.6235264297 17.4250077699 
O 3.8666786371 5.7112495065 20.1390237280 
C 3.8728172508 5.5501372242 18.9447470628 
O 3.9147905280 2.0232340652 20.1531078762 
C 3.8841399644 2.2018656397 18.9758890823 
O 6.4810753424 2.5992173664 22.0343161552 
H 6.1315576609 3.5247823385 22.1269017037 
H 5.7104107343 2.0176942421 22.1640247814 
O 5.6594894552 5.2257468753 22.2771860171 
H 5.1940836054 5.3951279490 23.1189180652 
H 5.0117552157 5.4139725381 21.5612833800 
O 7.9632735994 6.7621594418 22.1442642519 
H 7.9019394583 7.6298087077 21.6678031641 
H 7.0770815798 6.3245444178 22.0985421771 
O 7.6920037547 1.8660294901 19.6927522400 
H 7.1168564555 2.2376462625 20.4231779284 
H 8.6211000910 2.2083421519 19.8874487820 
O 1.4911530658 1.3237941111 21.6272774697 
H 2.4187626346 1.5231515116 21.3892506143 
H 1.3388946456 0.3884262077 21.2994519955 
O 1.8734108305 6.8188587928 21.9126083072 
H 1.1532607165 6.1219222289 21.8434044207 
H 2.5932266302 6.4724673049 21.3441405064 
O 0.0559082951 2.8351254551 19.9494850745 
H -0.0106815735 3.7187291587 20.3999641941 
H 0.6391097997 2.2648741281 20.5464134152 
O -0.1469054523 5.0387192384 21.6895589898 
H -0.9304611252 5.6769861567 21.7640392553 
H -0.1819972893 4.5023106951 22.5043404980 
O 8.2753762343 -0.7455463537 21.1963323676 
H 7.9424779974 -0.0417548659 20.5971848854 
H 9.2232736138 -0.8815469859 20.9280672786 
O 0.8941723241 -1.1208154024 20.6923982845 
H 1.0420590743 -1.2127934969 19.7209296425 
H 1.2807804667 -1.9540691897 21.1257263114 

