&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuAl_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       = -1.2199644899594326
   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
Al 26.9815385 Al.pbe-n-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 1.3514779481 1.3514779481 12.0288429605  0 0 0
Cu 3.8701221645 1.3514886724 12.0288811590  0 0 0
Cu 1.3514886724 3.8701221645 12.0288811590  0 0 0
Cu 3.8701367578 3.8701367578 12.0289661092  0 0 0
Cu 0.0922677356 0.0922677356 13.8428849069  0 0 0
Cu 2.6108534543 0.0922744796 13.8428970727  0 0 0
Cu 0.0922744796 2.6108534543 13.8428970727  0 0 0
Cu 2.6108578694 2.6108578694 13.8429133069  0 0 0
Cu 1.3472729148 1.3899779592 15.7384658959 
Cu 3.8610801190 1.3517015898 15.6450446782 
Cu 1.3698600797 3.8698835743 15.7517571865 
Cu 3.8703776718 3.8913248722 15.6974871825 
Cu 0.0984847846 0.0861459726 17.4863940418 
Cu 2.6002704316 0.0707834238 17.5021373912 
Cu 0.1350469679 2.6555355863 17.6656590508 
Cu 2.6310373057 2.5980483562 17.6080989277 
Cu 1.3515383275 6.3886426809 12.0289821603  0 0 0
Cu 3.8701791599 6.3886612145 12.0290187275  0 0 0
Cu 1.3515680670 8.9071858366 12.0290387160  0 0 0
Cu 3.8702142089 8.9072095163 12.0290892717  0 0 0
Cu 0.0923008470 5.1293574705 13.8430132182  0 0 0
Cu 2.6108848725 5.1293689416 13.8430240438  0 0 0
Cu 0.0923339108 7.6479704019 13.8430722894  0 0 0
Cu 2.6109189245 7.6479803843 13.8430755334  0 0 0
Cu 1.3746560787 6.3801411198 15.6990231783 
Cu 3.8768181140 6.3895557318 15.6823838924 
Cu 1.3555836013 8.9091327177 15.6850427069 
Cu 3.8651261624 8.9032354980 15.6989015465 
Cu 0.0924571731 5.1812046324 17.5023888353 
Cu 2.5595441791 5.1519886140 17.6210845722 
Cu 0.1037500738 7.6622316682 17.4943969582 
Cu 2.6198860325 7.6591808375 17.5324286677 
Cu 6.3886426809 1.3515383275 12.0289821603  0 0 0
Cu 8.9071858366 1.3515680670 12.0290387160  0 0 0
Cu 6.3886612145 3.8701791599 12.0290187275  0 0 0
Cu 8.9072095163 3.8702142089 12.0290892717  0 0 0
Cu 5.1293574705 0.0923008470 13.8430132182  0 0 0
Cu 7.6479704019 0.0923339108 13.8430722894  0 0 0
Cu 5.1293689416 2.6108848725 13.8430240438  0 0 0
Cu 7.6479803843 2.6109189245 13.8430755334  0 0 0
Cu 6.3854536200 1.3570398982 15.7198517158 
Cu 8.9006642327 1.3796059282 15.7531845178 
Cu 6.3957099995 3.8343786952 15.7409819196 
Cu 8.9160571207 3.8407103468 15.7531330897 
Cu 5.1191348583 0.0777665130 17.4843496720 
Cu 7.6325066637 0.0353803086 17.4924971489 
Cu 5.1044106613 2.5928737859 17.5569737981 
Cu 7.5920633523 2.5895801425 17.6669523179 
Cu 6.3887023268 6.3887023268 12.0291178255  0 0 0
Cu 8.9072478426 6.3887346773 12.0291784157  0 0 0
Cu 6.3887346773 8.9072478426 12.0291784157  0 0 0
Cu 8.9072782328 8.9072782328 12.0292336852  0 0 0
Cu 5.1293965824 5.1293965824 13.8431334051  0 0 0
Cu 7.6480112761 5.1294275939 13.8431823921  0 0 0
Cu 5.1294275939 7.6480112761 13.8431823921  0 0 0
Cu 7.6480447734 7.6480447734 13.8432508534  0 0 0
Cu 6.3843683792 6.3766646076 15.6913055024 
Cu 8.9144926614 6.3808977261 15.6786399479 
Cu 6.3922679517 8.9085046541 15.6794433410 
Cu 8.9056298951 8.9109767897 15.6933710416 
Al 5.2064071963 5.1380419225 17.5888223271 
Cu 7.6918933516 5.1327410113 17.5144750173 
Cu 5.1504942856 7.6831036445 17.5015236857 
Cu 7.6571267037 7.6208051157 17.5000632579 
O 3.7759931963 5.7330868510 20.2602030893 
C 3.8269648774 5.5529469677 19.0536197356 
O 3.9305054147 1.9996616641 20.2158644339 
C 3.9205931761 2.1733422987 19.0359804829 
O 6.4813018747 2.6030607669 22.0126791459 
H 6.1402387599 3.5334322834 22.0921137799 
H 5.7055282953 2.0302523894 22.1518334247 
O 5.6515511018 5.2321318289 22.2454670262 
H 5.1880688540 5.3986533307 23.0886322604 
H 4.9946791388 5.4259025252 21.5327525502 
O 7.9571740172 6.7581090678 22.1451640666 
H 7.9001349079 7.6269542607 21.6711476825 
H 7.0717467139 6.3176087180 22.0925982462 
O 7.6988036368 1.8584927912 19.7164447670 
H 7.1216391763 2.2206098038 20.4539157087 
H 8.6275154017 2.1937652411 19.9229686320 
O 1.5053798172 1.3291295339 21.6150648968 
H 2.4279151151 1.5239121549 21.3506559028 
H 1.3424407070 0.3918592513 21.2950120091 
O 1.8454204748 6.8261825396 21.9006731984 
H 1.1217451256 6.1345444017 21.8399367770 
H 2.5514486986 6.4763789280 21.3076023375 
O 0.0512221170 2.8304669213 19.9663156333 
H -0.0220332806 3.7168631319 20.4136269109 
H 0.6464573702 2.2642710740 20.5591131029 
O -0.1627113326 5.0254548293 21.6857401090 
H -0.9424839809 5.6678453528 21.7586181356 
H -0.1875397595 4.5029407387 22.5097780991 
O 8.2763251975 -0.7286131828 21.2081728446 
H 7.9433853105 -0.0575581224 20.5723826587 
H 9.2270061305 -0.8698242301 20.9523540360 
O 0.8955934242 -1.1134854558 20.7002726624 
H 1.0533252317 -1.2084366792 19.7299515860 
H 1.2713027469 -1.9527393089 21.1390282131 

