&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       = -1.3397360756497023
   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 1.3303798241 1.3818773007 15.9898257937 
Cu 3.8565051699 1.3662725818 15.9423926343 
Cu 1.3906675418 3.8643147723 16.0302935459 
Cu 3.8806133724 3.8816981142 15.9547812241 
Cu 0.0964830058 0.0829716119 17.7417771889 
Cu 2.5984886785 0.0449181803 17.7386686795 
Cu 0.1089203585 2.6550691619 17.9326032770 
Cu 2.5981287366 2.5291139480 17.8565607015 
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 1.3900074336 6.3774578683 15.9654883300 
Cu 3.8883215779 6.3736473474 15.9923213035 
Cu 1.3451348772 8.9036570414 15.9440408300 
Cu 3.8610221229 8.9029282541 15.9323782780 
Cu 0.1561036714 5.1794547581 17.7612906344 
Cu 2.6004381411 5.1730978264 17.9188052134 
Cu 0.0926186853 7.6581339991 17.7637484570 
Cu 2.6071767996 7.6640313454 17.7642872065 
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 6.3882939828 1.3727917203 15.9866837998 
Cu 8.8959309783 1.3773297279 16.0274762007 
Cu 6.3982073948 3.8561297512 16.0346230255 
Cu 8.9327721040 3.8374694270 16.0011913779 
Cu 5.1150088575 0.0926470350 17.7128622033 
Cu 7.6339022527 0.0366698725 17.7685503181 
Cu 5.0722442190 2.5546034554 17.8543413189 
Cu 7.5630130020 2.5944041212 17.9258865579 
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 6.3987457180 6.3778504967 15.9757028923 
Cu 8.9297017694 6.3875673595 15.9467521526 
Cu 6.3979378981 8.9108647089 15.9474200309 
Cu 8.9012693205 8.9121119710 15.9595837723 
Ag 5.2779018913 5.1990699347 18.1520475992 
Cu 7.8031356054 5.1271010926 17.7742005497 
Cu 5.1296590656 7.7519816876 17.7495323937 
Cu 7.6451787962 7.6153104631 17.7776462844 
O 3.5163994210 5.0709622654 20.7446797110 
C 3.4973229274 4.7473629985 19.5764080219 
O 3.8964936333 2.2135980497 20.5106104631 
C 3.8146820382 2.7282933552 19.4062371988 
O 6.1918839972 2.5032558025 22.0683482569 
H 6.1414389009 3.4726149419 22.2780459930 
H 5.3159892293 2.3170059341 21.6584584698 
O 5.7039930395 5.2106929308 22.5177557374 
H 5.3408322118 5.3720534727 23.4094031592 
H 4.9368429080 5.2650984072 21.9021236014 
O 7.9754191561 6.7118852619 22.2543051843 
H 7.9400382131 7.5811811550 21.7761355758 
H 7.0789164257 6.2936480229 22.2198699132 
O 7.7066544152 1.7808824508 19.9583714063 
H 7.1144030674 2.1404950894 20.6879202087 
H 8.6317738926 2.1332359959 20.1580092276 
O 1.5643725640 1.3071882483 21.7270699032 
H 2.4615458168 1.5394990325 21.3958384408 
H 1.4041739853 0.3684919270 21.4104688357 
O 1.7778580829 6.8098931936 22.1142132480 
H 1.0599744675 6.1146686218 22.0190403872 
H 2.5313100102 6.4110970398 21.6273193604 
O 0.0300078482 2.7935961135 20.1744106564 
H -0.0410849578 3.6763467419 20.6363833810 
H 0.6537716884 2.2227304613 20.7396475001 
O -0.1823080430 4.9675328386 21.8507491276 
H -0.9662097877 5.6129817795 21.9056325926 
H -0.2014531536 4.4690511380 22.6897210079 
O 8.3256485595 -0.8086391361 21.3341312364 
H 7.9755623758 -0.1137381218 20.7323296670 
H 9.2769222041 -0.9245238900 21.0665799591 
O 0.9459968385 -1.1339472555 20.8394112236 
H 1.1257374585 -1.2353184389 19.8719908643 
H 1.2901018340 -1.9784067955 21.2922093555 

