&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuAg_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       = -1.6230369242253437
   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
Ag 107.8682 Ag.pbe-dn-rrkjus_psl.0.1.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 1.3519708856 1.3519708856 12.3016164011  0 0 0
Cu 3.8706151020 1.3519816099 12.3016545996  0 0 0
Cu 1.3519816099 3.8706151020 12.3016545996  0 0 0
Cu 3.8706296953 3.8706296953 12.3017395498  0 0 0
Cu 0.0927606731 0.0927606731 14.1156583475  0 0 0
Cu 2.6113463918 0.0927674171 14.1156705133  0 0 0
Cu 0.0927674171 2.6113463918 14.1156705133  0 0 0
Cu 2.6113508069 2.6113508069 14.1156867475  0 0 0
Cu 1.3338182311 1.3834949474 15.9898701655 
Cu 3.8556388533 1.3616833798 15.9491030635 
Cu 1.3789753674 3.8666498003 16.0103186511 
Cu 3.8778063325 3.8872809933 15.9592495532 
Cu 0.0986111608 0.0719559108 17.7283477138 
Cu 2.5984844101 0.0520567631 17.7483838867 
Cu 0.1225691589 2.6454364488 17.9112847733 
Cu 2.6152450496 2.5567257470 17.8398211464 
Cu 1.3520312650 6.3891356184 12.3017556009  0 0 0
Cu 3.8706720974 6.3891541520 12.3017921681  0 0 0
Cu 1.3520610045 8.9076787741 12.3018121566  0 0 0
Cu 3.8707071464 8.9077024538 12.3018627123  0 0 0
Cu 0.0927937845 5.1298504080 14.1157866588  0 0 0
Cu 2.6113778100 5.1298618791 14.1157974844  0 0 0
Cu 0.0928268483 7.6484633394 14.1158457300  0 0 0
Cu 2.6114118620 7.6484733218 14.1158489740  0 0 0
Cu 1.3956580641 6.3795108908 15.9766311729 
Cu 3.8916303752 6.3841953865 15.9937429591 
Cu 1.3464886380 8.8990748536 15.9470623165 
Cu 3.8653209608 8.9055552311 15.9435863240 
Cu 0.1599184066 5.1830830785 17.7578505519 
Cu 2.6264146249 5.1498971077 17.9399398367 
Cu 0.0927608324 7.6590292664 17.7684411432 
Cu 2.6132866591 7.6632575073 17.7733768045 
Cu 6.3891356184 1.3520312650 12.3017556009  0 0 0
Cu 8.9076787741 1.3520610045 12.3018121566  0 0 0
Cu 6.3891541520 3.8706720974 12.3017921681  0 0 0
Cu 8.9077024538 3.8707071464 12.3018627123  0 0 0
Cu 5.1298504080 0.0927937845 14.1157866588  0 0 0
Cu 7.6484633394 0.0928268483 14.1158457300  0 0 0
Cu 5.1298618791 2.6113778100 14.1157974844  0 0 0
Cu 7.6484733218 2.6114118620 14.1158489740  0 0 0
Cu 6.3846089847 1.3714148034 15.9879289241 
Cu 8.8970927995 1.3694409172 16.0190626159 
Cu 6.4079229228 3.8643074067 16.0116982196 
Cu 8.9350765012 3.8392454149 16.0091657501 
Cu 5.1070441133 0.1061690953 17.7358643112 
Cu 7.6262880850 0.0426414851 17.7929327256 
Cu 5.0682655281 2.5775630194 17.8344093540 
Cu 7.5723475984 2.6135623955 17.8784690672 
Cu 6.3891952643 6.3891952643 12.3018912661  0 0 0
Cu 8.9077407801 6.3892276148 12.3019518563  0 0 0
Cu 6.3892276148 8.9077407801 12.3019518563  0 0 0
Cu 8.9077711703 8.9077711703 12.3020071258  0 0 0
Cu 5.1298895199 5.1298895199 14.1159068457  0 0 0
Cu 7.6485042136 5.1299205314 14.1159558327  0 0 0
Cu 5.1299205314 7.6485042136 14.1159558327  0 0 0
Cu 7.6485377109 7.6485377109 14.1160242940  0 0 0
Cu 6.4052399356 6.3884291591 15.9815375197 
Cu 8.9347758177 6.3909491960 15.9512073139 
Cu 6.3950142147 8.9203678926 15.9615113730 
Cu 8.8929090617 8.9137509955 15.9695128779 
Ag 5.2664198394 5.2149525242 18.1248039044 
Cu 7.8019263481 5.1400875593 17.7714366070 
Cu 5.1290233457 7.7667574159 17.7771974402 
Cu 7.6398661777 7.6222761778 17.7938567687 
O 3.5851874896 5.0193150485 20.7091316587 
C 3.5898721150 4.4556491814 19.5547180199 
O 3.9575321989 2.2152610286 20.4261206817 
C 3.8415277066 2.9998852659 19.4035939788 
O 6.1883340270 2.4683631257 21.7960671281 
H 6.2112023080 3.4460837924 21.9715685245 
H 5.2995504646 2.3516178363 21.3358979113 
O 5.7924673866 5.1971119087 22.1536805527 
H 5.5067270810 5.3787209975 23.0678535240 
H 4.9478523991 5.1513751999 21.6060675708 
O 8.0246457100 6.6807770345 21.8611040624 
H 8.0208437418 7.5965130722 21.4742877169 
H 7.1207941335 6.2787329835 21.7940053305 
O 7.7245140406 1.6755759760 19.8292728479 
H 7.1079249114 2.0349268527 20.5618730299 
H 8.6474696494 2.0266856947 20.0427292108 
O 1.7016005980 1.3579007332 21.5197035567 
H 2.5852531735 1.6222320677 21.1262634698 
H 1.5568593836 0.4046083149 21.2524173716 
O 1.8829185308 6.7303359128 21.7658585639 
H 1.1104545257 6.1009787416 21.6966387479 
H 2.5902686348 6.2263598286 21.2659848798 
O 0.0362826842 2.7018202151 20.0532797940 
H -0.0380392829 3.6065303598 20.4837028862 
H 0.7220994047 2.1667089416 20.6033164216 
O -0.1601566734 4.9350057095 21.5421650735 
H -0.9375755231 5.5952772100 21.5503387780 
H -0.1836502231 4.5039257666 22.4170863894 
O 8.4468993865 -0.7801501147 21.2714937120 
H 8.0899272269 -0.1086514263 20.6467700841 
H 9.4020772241 -0.8958837355 21.0099684271 
O 1.0569120214 -1.1238674768 20.7349333308 
H 1.1702493485 -1.1730714551 19.7520129464 
H 1.4176029670 -2.0132212178 21.0998191904 

