&CONTROL
   calculation      = 'scf'
   restart_mode     = 'from_scratch'
   wf_collect       = .true.
   nstep            = 200
   tprnfor          = .true.
   outdir           = './tmp/'
   prefix           = 'CuGa_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       = -1.3166331375349334
   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
Ga 69.723 Ga.pbe-dnl-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 1.3514779481 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 1.3441699567 1.3907270772 15.7259566953 
Cu 3.8675637769 1.3632317698 15.6796787505 
Cu 1.3698476870 3.8717327540 15.7513018345 
Cu 3.8689725852 3.8838596532 15.6829533219 
Cu 0.1024345884 0.0845736112 17.4734133235 
Cu 2.6073874506 0.0700097206 17.4796356864 
Cu 0.1360891796 2.6581616417 17.6629197229 
Cu 2.6270210455 2.5672153408 17.5869266379 
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 1.3704622140 6.3797052213 15.6933742934 
Cu 3.8710930108 6.3721532938 15.7143487832 
Cu 1.3504433717 8.9081065638 15.6734175383 
Cu 3.8721345075 8.8979430792 15.6747180687 
Cu 0.0847358016 5.1805631570 17.4996730492 
Cu 2.5545250092 5.1813230509 17.6227537078 
Cu 0.0996244957 7.6594881724 17.4899600910 
Cu 2.6114342443 7.6839583918 17.4960306579 
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 6.3906063203 1.3627039586 15.7205016452 
Cu 8.9057120212 1.3790380591 15.7482443969 
Cu 6.3933549061 3.8410418336 15.7429616029 
Cu 8.9135338942 3.8429253664 15.7506796968 
Cu 5.1182840344 0.0701629854 17.4655732705 
Cu 7.6387712392 0.0351441678 17.4909895810 
Cu 5.1020106457 2.5888089516 17.5773531899 
Cu 7.6106964944 2.5824933184 17.6452241015 
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 6.3967030769 6.3856154833 15.6751937941 
Cu 8.9147552471 6.3801422892 15.6826391667 
Cu 6.3966102718 8.9066751152 15.6814328553 
Cu 8.9040050351 8.9103255708 15.6893880411 
Ga 5.2251848472 5.1684937148 17.6453857480 
Cu 7.6967514238 5.1353963716 17.5212787500 
Cu 5.1472279018 7.6795897254 17.4925900818 
Cu 7.6602886509 7.6233870226 17.5074908930 
O 3.7008415217 5.2779959003 20.3589491528 
C 3.6518186973 4.8916771974 19.2023883518 
O 3.9013420074 2.3417653660 20.2523639647 
C 3.8452032998 2.7883191022 19.1264503627 
O 6.2383314616 2.5136115630 21.8460339515 
H 6.1620498940 3.4880309393 22.0293432153 
H 5.3563584391 2.2898571185 21.4769757142 
O 5.7273395160 5.2104042578 22.2292802359 
H 5.3225054620 5.3833189218 23.1005799378 
H 4.9958955056 5.2903064134 21.5688995728 
O 7.9799494618 6.7255890372 21.9678602502 
H 7.9396145965 7.6073192362 21.5141007345 
H 7.0824668430 6.3065689659 21.9437089027 
O 7.7163651006 1.7921819489 19.7002956322 
H 7.1341646456 2.1548401504 20.4358216622 
H 8.6459974159 2.1316780404 19.8981238970 
O 1.6078533697 1.3035096849 21.4841132413 
H 2.5019748983 1.5384607924 21.1512915736 
H 1.4494096691 0.3605288192 21.1825743359 
O 1.8082290445 6.7351494460 21.7874561522 
H 1.0712523834 6.0575829733 21.7192985174 
H 2.5330577414 6.3361559303 21.2540382959 
O 0.0582845078 2.7803187990 19.9155646646 
H -0.0290421384 3.6601879656 20.3818237877 
H 0.6835408133 2.2169401479 20.4836514877 
O -0.2079218100 4.9478950167 21.5851233282 
H -0.9755840628 5.6141223464 21.6236078672 
H -0.2495442290 4.4618729731 22.4304092603 
O 8.3356550875 -0.7632460594 21.1456588013 
H 7.9987750769 -0.0825501971 20.5212716632 
H 9.2878748580 -0.8970196120 20.8895669344 
O 0.9527787515 -1.1474324645 20.6280113418 
H 1.0902762888 -1.2297465032 19.6526845313 
H 1.3010848052 -2.0106967978 21.0420872962 

