&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       = -1.1748477681517595
   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 1.3493162354 1.3804956489 15.9962289596 
Cu 3.8618028050 1.3466899941 15.9140878923 
Cu 1.3856226860 3.8703297170 16.0281225871 
Cu 3.8747170206 3.8797393419 15.9603136456 
Cu 0.1023252732 0.0958373856 17.7610722452 
Cu 2.5991922212 0.0679234875 17.7783934680 
Cu 0.1205880795 2.6520921359 17.8910112360 
Cu 2.6149407471 2.5767218426 17.8734107163 
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 1.3765797747 6.3866522810 15.9689816519 
Cu 3.8751761291 6.3891382413 15.9650044571 
Cu 1.3505114247 8.9109258949 15.9585392247 
Cu 3.8562642580 8.9050116733 15.9573652060 
Cu 0.1024543906 5.1751299489 17.7630922633 
Cu 2.5429841096 5.1356660113 17.8834709391 
Cu 0.0929879902 7.6674845973 17.7693366931 
Cu 2.6006456861 7.6667964548 17.8018158120 
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 6.3902115053 1.3658994029 15.9902750677 
Cu 8.9030518168 1.3743794009 16.0233720553 
Cu 6.3896483073 3.8457124892 16.0346943878 
Cu 8.9166019514 3.8392850753 16.0030921307 
Cu 5.1226006364 0.0850462065 17.7407443009 
Cu 7.6408612549 0.0367034808 17.7728288141 
Cu 5.0890728052 2.5456837815 17.8320832914 
Cu 7.5904539996 2.5878272320 17.9399509053 
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 6.3840878001 6.3722365054 15.9738227640 
Cu 8.9181562830 6.3912907290 15.9453917586 
Cu 6.3952856466 8.9113111331 15.9457260831 
Cu 8.9068554862 8.9163573701 15.9657656000 
Ag 5.2034099090 5.1612638002 18.1320752206 
Cu 7.7500474823 5.1289359012 17.7649506910 
Cu 5.1347819188 7.7387517080 17.7531819294 
Cu 7.6443205442 7.6196881406 17.7687361881 
O 3.4275594640 5.6078968112 20.7033306029 
C 3.3155880325 5.4714650675 19.5296874659 
O 3.9365357748 1.9438756233 20.4761288081 
C 3.8611258051 2.1371428332 19.2994434840 
O 6.4554899970 2.6648218157 22.3041875039 
H 6.1101363894 3.5897167514 22.4066380735 
H 5.6826696576 2.0882329336 22.4429791343 
O 5.5562688880 5.2669962211 22.6574841885 
H 5.1345861712 5.3488101080 23.5349021314 
H 4.8503143395 5.4550655653 22.0054504763 
O 7.8397984779 6.8333881170 22.6245936970 
H 7.8073218670 7.6921761290 22.1296926638 
H 6.9573380060 6.3946368725 22.5392747840 
O 7.6885860537 1.8918677330 20.0022246787 
H 7.0971043948 2.2673949890 20.7171752003 
H 8.6120019411 2.2354205691 20.2326767370 
O 1.5700936956 1.3789409864 21.9531745032 
H 2.4620559550 1.5525043515 21.5846397824 
H 1.3443563180 0.4571067701 21.6351864134 
O 1.6175634383 6.9818027963 22.5524007704 
H 0.9556713655 6.2363856680 22.4228836083 
H 2.4373470673 6.6513975378 22.1391704399 
O -0.0004555037 2.9012156298 20.3907287701 
H -0.0967393862 3.7706274180 20.8570147606 
H 0.6153794646 2.3450335531 20.9614766319 
O -0.2715517699 5.0905947137 22.1915273502 
H -1.0572031478 5.7238403459 22.2637197298 
H -0.3181112064 4.5362793695 22.9934840567 
O 8.2003693857 -0.6965277968 21.5856535819 
H 7.8576475268 -0.0370603281 20.9442068209 
H 9.1521010672 -0.8253055532 21.3258506711 
O 0.8132445013 -1.0543750194 21.0675715072 
H 0.9894053406 -1.2146059711 20.1108500766 
H 1.1399046126 -1.8655121983 21.5799778915 

