&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       = -1.241481467314572
   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 1.3411709529 1.3857099064 15.9173679304 
Cu 3.8573826455 1.3552069806 15.8364770086 
Cu 1.3864901548 3.8683996924 15.9563247543 
Cu 3.8726582782 3.8768169430 15.8693998877 
Cu 0.0975280543 0.0970952748 17.6825585021 
Cu 2.5995879370 0.0627916399 17.6832564574 
Cu 0.1060599633 2.6592533320 17.8397400439 
Cu 2.6017093881 2.5745829564 17.7911671598 
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 1.3806351429 6.3810819786 15.8814059036 
Cu 3.8759919953 6.3917195334 15.8658460564 
Cu 1.3509755290 8.9108627323 15.8670896393 
Cu 3.8627531912 8.9028736228 15.8709678426 
Cu 0.1250135226 5.1807791714 17.6854769130 
Cu 2.5588024049 5.1431700883 17.8332751575 
Cu 0.0972956524 7.6677066986 17.6777927564 
Cu 2.6014102479 7.6628394936 17.7036407744 
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 6.3839452943 1.3663890263 15.9059977233 
Cu 8.8995027002 1.3755581148 15.9415555261 
Cu 6.3922212914 3.8429070765 15.9465822588 
Cu 8.9218509454 3.8368183984 15.9239292265 
Cu 5.1223297102 0.0843805554 17.6424413097 
Cu 7.6374075113 0.0249645247 17.6806377128 
Cu 5.0783972961 2.5514262631 17.7832723486 
Cu 7.5812982615 2.5594033151 17.8599803442 
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 6.3923394489 6.3668634239 15.8773575741 
Cu 8.9228064879 6.3814745504 15.8613594184 
Cu 6.3961596104 8.9083024512 15.8561284278 
Cu 8.9100887730 8.9150746179 15.8744517061 
Au 5.2543743193 5.1596210884 18.0199835063 
Cu 7.7753223345 5.1146535299 17.7080594737 
Cu 5.1467213632 7.7339750664 17.6793061440 
Cu 7.6582205620 7.6146971958 17.6741182650 
O 3.6858339554 5.7203820085 20.5489370588 
C 3.6127110788 5.5343560600 19.3610628331 
O 3.8814098972 1.9876911550 20.4228049743 
C 3.8140121826 2.1860713781 19.2502781739 
O 6.4513627067 2.5949251671 22.2899284665 
H 6.1193171964 3.5257814779 22.3823377076 
H 5.6726533841 2.0284262980 22.4380519485 
O 5.6220885497 5.2375330843 22.5517389680 
H 5.1524617768 5.4012217727 23.3923833926 
H 4.9704757632 5.4288208935 21.8398410235 
O 7.9230323120 6.7713210197 22.4521997745 
H 7.8636465022 7.6347459571 21.9694311533 
H 7.0396974972 6.3268998536 22.4006965106 
O 7.6702889035 1.8471377708 19.9601053780 
H 7.0902274845 2.2170032409 20.6871737287 
H 8.5967182639 2.1910654045 20.1665726091 
O 1.4890973995 1.3308009205 21.9010460976 
H 2.4106709768 1.5219635788 21.6330138076 
H 1.3190243358 0.3991127113 21.5715493912 
O 1.7635054062 6.8554569761 22.2320838331 
H 1.0540864973 6.1479127382 22.1557974462 
H 2.4928961490 6.5149638117 21.6690602145 
O 0.0185994758 2.8327678913 20.2330198599 
H -0.0609687580 3.7136388191 20.6850093254 
H 0.6165871678 2.2740946595 20.8240857614 
O -0.2023176508 5.0291151805 21.9884460555 
H -0.9829845975 5.6687601757 22.0663739910 
H -0.2227854048 4.5010414939 22.8089591268 
O 8.2415582179 -0.7181512170 21.4817607443 
H 7.9166444214 -0.0400742874 20.8482698240 
H 9.1934229436 -0.8598186938 21.2309912200 
O 0.8568566169 -1.1031512027 20.9654288895 
H 1.0115957396 -1.2086749328 19.9971181069 
H 1.2156797730 -1.9408684519 21.4186631785 

