&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuAu_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       = -1.3718865626315717
   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
Au 196.966569 Au.pbe-n-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 1.3523110149 1.3523110149 12.2119532149  0 0 0
Cu 3.8709552313 1.3523217392 12.2119914134  0 0 0
Cu 1.3523217392 3.8709552313 12.2119914134  0 0 0
Cu 3.8709698246 3.8709698246 12.2120763636  0 0 0
Cu 0.0931008024 0.0931008024 14.0259951613  0 0 0
Cu 2.6116865211 0.0931075464 14.0260073271  0 0 0
Cu 0.0931075464 2.6116865211 14.0260073271  0 0 0
Cu 2.6116909362 2.6116909362 14.0260235613  0 0 0
Cu 1.3355368658 1.3755607002 15.9046801190 
Cu 3.8580920752 1.3620149164 15.8601409714 
Cu 1.3744769337 3.8608636861 15.9437350529 
Cu 3.8658026732 3.8734967774 15.8648293606 
Cu 0.1035967931 0.0801465562 17.6607169473 
Cu 2.6027795003 0.0388641097 17.6631518536 
Cu 0.1115872285 2.6506900795 17.8449228724 
Cu 2.5971541374 2.5225907008 17.7727483259 
Cu 1.3523713943 6.3894757477 12.2120924147  0 0 0
Cu 3.8710122267 6.3894942813 12.2121289819  0 0 0
Cu 1.3524011338 8.9080189034 12.2121489704  0 0 0
Cu 3.8710472757 8.9080425831 12.2121995261  0 0 0
Cu 0.0931339138 5.1301905373 14.0261234726  0 0 0
Cu 2.6117179393 5.1302020084 14.0261342982  0 0 0
Cu 0.0931669776 7.6488034687 14.0261825438  0 0 0
Cu 2.6117519913 7.6488134511 14.0261857878  0 0 0
Cu 1.3764575878 6.3754195950 15.8818838758 
Cu 3.8715110015 6.3758867633 15.8978332019 
Cu 1.3476447596 8.9028674868 15.8599777836 
Cu 3.8633891244 8.9003807682 15.8479794285 
Cu 0.1096688085 5.1765955740 17.6726083764 
Cu 2.5538202200 5.1590364323 17.8383146366 
Cu 0.0923488728 7.6563934869 17.6790998515 
Cu 2.5979057845 7.6590526472 17.6835314929 
Cu 6.3894757477 1.3523713943 12.2120924147  0 0 0
Cu 8.9080189034 1.3524011338 12.2121489704  0 0 0
Cu 6.3894942813 3.8710122267 12.2121289819  0 0 0
Cu 8.9080425831 3.8710472757 12.2121995261  0 0 0
Cu 5.1301905373 0.0931339138 14.0261234726  0 0 0
Cu 7.6488034687 0.0931669776 14.0261825438  0 0 0
Cu 5.1302020084 2.6117179393 14.0261342982  0 0 0
Cu 7.6488134511 2.6117519913 14.0261857878  0 0 0
Cu 6.3896576487 1.3713895907 15.9015406127 
Cu 8.9005516873 1.3760522623 15.9401931278 
Cu 6.3911708520 3.8492471435 15.9423613632 
Cu 8.9153158266 3.8379162262 15.9199361230 
Cu 5.1188624303 0.0879613273 17.6363526160 
Cu 7.6379688032 0.0335142737 17.6798808327 
Cu 5.0771469062 2.5534151344 17.7805555735 
Cu 7.5750821813 2.5777717643 17.8415406188 
Cu 6.3895353936 6.3895353936 12.2122280799  0 0 0
Cu 8.9080809094 6.3895677441 12.2122886701  0 0 0
Cu 6.3895677441 8.9080809094 12.2122886701  0 0 0
Cu 8.9081112996 8.9081112996 12.2123439396  0 0 0
Cu 5.1302296492 5.1302296492 14.0262436595  0 0 0
Cu 7.6488443429 5.1302606607 14.0262926465  0 0 0
Cu 5.1302606607 7.6488443429 14.0262926465  0 0 0
Cu 7.6488778402 7.6488778402 14.0263611078  0 0 0
Cu 6.3931572928 6.3834673868 15.8833742350 
Cu 8.9171271962 6.3871543635 15.8642731651 
Cu 6.3956410585 8.9082981170 15.8648922355 
Cu 8.9039692184 8.9114682961 15.8747140598 
Au 5.2345763355 5.2071847945 18.0271382664 
Cu 7.7502734373 5.1283342937 17.6976506667 
Cu 5.1243460949 7.7490604659 17.6847138620 
Cu 7.6500327955 7.6244483464 17.6883795146 
O 3.5801297561 5.1170196638 20.6282582069 
C 3.5911733013 4.7592009711 19.4627539280 
O 3.8795662564 2.2225690845 20.4362655047 
C 3.7951356797 2.7285773117 19.3313229745 
O 6.1789366537 2.5068262629 22.0252401534 
H 6.1169318008 3.4758829940 22.2351834066 
H 5.3059209463 2.3121158685 21.6159240923 
O 5.6771798133 5.2117124922 22.4715906529 
H 5.3000767359 5.3749245050 23.3565813246 
H 4.9218084222 5.2662927006 21.8380648092 
O 7.9502600634 6.7248478567 22.2243739243 
H 7.9187328425 7.5949351879 21.7487899112 
H 7.0552840612 6.3039398828 22.1800620479 
O 7.7038677743 1.7850781955 19.9037603966 
H 7.1116610302 2.1486081518 20.6288707624 
H 8.6280478489 2.1401244580 20.1032784557 
O 1.5754440076 1.3053292781 21.6989805120 
H 2.4683856361 1.5365352022 21.3575073472 
H 1.4137353581 0.3663851343 21.3878942668 
O 1.8066985822 6.7820483784 22.0667603716 
H 1.0709651751 6.1026043491 21.9978424940 
H 2.5318995572 6.3750800557 21.5443339336 
O 0.0333120764 2.7978271474 20.1313825914 
H -0.0397390106 3.6777644019 20.5947680397 
H 0.6535085745 2.2296399550 20.6981703222 
O -0.1954501391 4.9764447411 21.8378336712 
H -0.9762758495 5.6234366696 21.8889546550 
H -0.2247780576 4.4723210909 22.6730420383 
O 8.3239818961 -0.7850630487 21.3129370099 
H 7.9866338726 -0.0875424944 20.7068789759 
H 9.2746800336 -0.9146250989 21.0507125916 
O 0.9494082449 -1.1451702993 20.8159151770 
H 1.1169064354 -1.2469970524 19.8476100176 
H 1.2980175356 -1.9899533770 21.2622661251 

