&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       = -1.6350833631432784
   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 1.3376847030 1.3874227691 15.9107582840 
Cu 3.8565316276 1.3689490115 15.8651130512 
Cu 1.3814265610 3.8675856612 15.9246119435 
Cu 3.8771764843 3.8799049606 15.8608661503 
Cu 0.1017001139 0.0790059707 17.6444677020 
Cu 2.6056803851 0.0560524723 17.6584477026 
Cu 0.1238725229 2.6531316204 17.8220310891 
Cu 2.6287506786 2.5705058886 17.7619886492 
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 1.3882817018 6.3787863927 15.8827542628 
Cu 3.8793769405 6.3908302721 15.8929805117 
Cu 1.3466945505 8.9078861014 15.8518750867 
Cu 3.8670615319 8.9106044424 15.8518929400 
Cu 0.1595814384 5.1812672727 17.6681759025 
Cu 2.6231960506 5.1463108002 17.8333081394 
Cu 0.0883291471 7.6631417654 17.6720936354 
Cu 2.6015490862 7.6672840004 17.6733823436 
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 6.3854631561 1.3739681581 15.8995690485 
Cu 8.9011345078 1.3698853061 15.9242625037 
Cu 6.4124333407 3.8563324711 15.9245058342 
Cu 8.9334702799 3.8391525586 15.9207273976 
Cu 5.1109199416 0.1099558996 17.6407272129 
Cu 7.6307986139 0.0346954061 17.6948356661 
Cu 5.0774445650 2.5820939784 17.7614018461 
Cu 7.5863013756 2.5842648620 17.7930393806 
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 6.4057678855 6.3919027711 15.8779524785 
Cu 8.9300377185 6.3881403355 15.8624498737 
Cu 6.3934890027 8.9180072968 15.8681791343 
Cu 8.8941478884 8.9130939091 15.8760503692 
Au 5.2644764037 5.2266219108 17.9694219674 
Cu 7.7999942305 5.1306697716 17.6977426484 
Cu 5.1262969607 7.7723239896 17.6955318289 
Cu 7.6420840772 7.6207987559 17.6949499600 
O 3.7182317721 5.1321736156 20.5721478290 
C 3.7445760999 4.5300609876 19.4379034837 
O 3.8971642110 2.3002701947 20.3713220095 
C 3.8384037823 3.0526964713 19.3258087921 
O 6.1633941457 2.4778287255 21.7258282426 
H 6.2082061610 3.4491356375 21.9295996744 
H 5.2697182442 2.3917813616 21.2735279468 
O 5.8219766475 5.2060328655 22.1387890466 
H 5.4683796561 5.3902216797 23.0285451617 
H 5.0210679178 5.2000983356 21.5232060528 
O 8.0493288806 6.6850582181 21.8482862361 
H 8.0269896924 7.5937979252 21.4490982959 
H 7.1453780133 6.2741981786 21.8110909781 
O 7.7240412982 1.7083555888 19.7648844248 
H 7.1014863159 2.0635752210 20.4925278407 
H 8.6466188152 2.0585609537 19.9804286615 
O 1.6856192469 1.3365582537 21.4466771166 
H 2.5569704542 1.6229791897 21.0441402314 
H 1.5497336915 0.3838773462 21.1722130265 
O 1.9117212278 6.7024182473 21.6743422296 
H 1.1491964864 6.0609583394 21.6012274710 
H 2.6340536437 6.2341070429 21.1632285819 
O 0.0466969523 2.7096097951 19.9741400887 
H -0.0231399696 3.6085977540 20.4161698015 
H 0.7128640342 2.1576584401 20.5299150559 
O -0.1482058310 4.9282853188 21.4852886715 
H -0.9155312734 5.6002199252 21.5070122236 
H -0.1686190622 4.4927428241 22.3582330875 
O 8.4495326530 -0.7668295465 21.2235994955 
H 8.1030166284 -0.1002975807 20.5884261149 
H 9.4038605408 -0.8977587028 20.9671348981 
O 1.0540977394 -1.1485292894 20.6754338268 
H 1.1555687609 -1.1982777333 19.6919871486 
H 1.4250946104 -2.0360207106 21.0349378419 

