&CONTROL calculation = 'scf' prefix = "cuo_lao_finale_scf" outdir = "./tmp" pseudo_dir = "/gpfs/workdir/deangelism/pp/oncv" restart_mode = "restart" verbosity = "high" wf_collect = .true. tprnfor = .true. tstress = .true. / &SYSTEM ibrav = 0 nat = 96 ntyp = 6 nbnd = 545 ecutwfc = 130.0 ecutrho = 800.0 degauss = 0.02 smearing = 'mv' occupations = 'smearing' / &ELECTRONS conv_thr = 1.D-8 mixing_mode = 'local-TF' mixing_beta = 0.4D0 / CELL_PARAMETERS {angstrom} 3.808000 0.000000 0.000000 0.000000 3.808000 0.000000 0.000000 0.000000 80.984356 ATOMIC_SPECIES La 138.905 La_ONCV_PBE-1.2.upf Al 26.9815 Al_ONCV_PBE-1.2.upf O 15.9994 O_ONCV_PBE-1.2.upf Y 88.905 Y_ONCV_PBE-1.2.upf Ba 137.327 Ba_ONCV_PBE-1.2.upf Cu 63.546 Cu_ONCV_PBE-1.2.upf ATOMIC_POSITIONS {crystal} La 0.0000000000 0.0000000000 0.0051999248 La 0.0000000000 0.0000000000 0.0507946556 Al 0.5000000000 0.5000000000 0.0273861502 O 0.5000000000 0.5000000000 0.0044794759 O 0.5000000000 0.5000000000 0.0506597328 O 0.0000000000 0.5000000000 0.0278492444 O 0.5000000000 0.0000000000 0.0276286448 Al 0.5000000000 0.5000000000 0.0736860216 O 0.0000000000 0.5000000000 0.0737578251 O 0.5000000000 0.0000000000 0.0737204215 La 0.0000000000 0.0000000000 0.0967436839 O 0.5000000000 0.5000000000 0.0967289696 Al 0.5000000000 0.5000000000 0.1197501565 O 0.0000000000 0.5000000000 0.1197528161 O 0.5000000000 0.0000000000 0.1197449256 La 0.0000000000 0.0000000000 0.1427497041 O 0.5000000000 0.5000000000 0.1427600940 Al 0.5000000000 0.5000000000 0.1657676847 O 0.0000000000 0.5000000000 0.1657587046 O 0.5000000000 0.0000000000 0.1657593969 La 0.0000000000 0.0000000000 0.1887726297 O 0.5000000000 0.5000000000 0.1887731755 Al 0.5000000000 0.5000000000 0.2117777566 O 0.0000000000 0.5000000000 0.2117871365 O 0.5000000000 0.0000000000 0.2117862152 La 0.0000000000 0.0000000000 0.2347983315 O 0.5000000000 0.5000000000 0.2347886975 Al 0.5000000000 0.5000000000 0.2578077336 O 0.0000000000 0.5000000000 0.2578080558 O 0.5000000000 0.0000000000 0.2578152895 La 0.0000000000 0.0000000000 0.2808361551 O 0.5000000000 0.5000000000 0.2808532736 Al 0.5000000000 0.5000000000 0.3039136175 O 0.0000000000 0.5000000000 0.3038491519 O 0.5000000000 0.0000000000 0.3038816258 La 0.0000000000 0.0000000000 0.3268168195 O 0.5000000000 0.5000000000 0.3269514168 Al 0.5000000000 0.5000000000 0.3502365597 O 0.0000000000 0.5000000000 0.3497662702 O 0.5000000000 0.0000000000 0.3500038988 La 0.0000000000 0.0000000000 0.3724200348 O 0.5000000000 0.5000000000 0.3731474846 Y 0.5000000000 0.5000000000 0.4767866071 Ba 0.5000000000 0.5000000000 0.5220192931 Ba 0.5000000000 0.5000000000 0.4311101103 Cu 0.0000000000 0.0000000000 0.4557229771 Cu 0.0000000000 0.0000000000 0.4073459054 Cu 0.0000000000 0.0000000000 0.5473872211 Cu 0.0000000000 0.0000000000 0.4979736707 O 0.0000000000 0.5000000000 0.4594160845 O 0.5000000000 0.0000000000 0.4592782807 O 0.0000000000 0.0000000000 0.4305662237 O 0.0000000000 0.5000000000 0.4019734572 O 0.0000000000 0.5000000000 0.5474459420 O 0.0000000000 0.0000000000 0.5243437336 O 0.5000000000 0.0000000000 0.4941016968 O 0.0000000000 0.5000000000 0.4939145917 O 0.0000000000 0.0000000000 0.5704097686 Ba 0.5000000000 0.5000000000 0.5727782676 Cu 0.0000000000 0.0000000000 0.5967681906 O 0.0000000000 0.5000000000 0.6008419364 O 0.5000000000 0.0000000000 0.6006380465 Y 0.5000000000 0.5000000000 0.6180721170 O 0.5000000000 0.0000000000 0.6354835103 O 0.0000000000 0.5000000000 0.6353332012 Cu 0.0000000000 0.0000000000 0.6393772084 Ba 0.5000000000 0.5000000000 0.6633479591 O 0.0000000000 0.0000000000 0.6657092544 Cu 0.0000000000 0.0000000000 0.6887337440 O 0.0000000000 0.5000000000 0.6886917945 O 0.0000000000 0.0000000000 0.7117561131 Ba 0.5000000000 0.5000000000 0.7141145180 Cu 0.0000000000 0.0000000000 0.7381135763 O 0.0000000000 0.5000000000 0.7421508716 O 0.5000000000 0.0000000000 0.7419923067 Y 0.5000000000 0.5000000000 0.7594207177 O 0.5000000000 0.0000000000 0.7768558626 O 0.0000000000 0.5000000000 0.7766894773 Cu 0.0000000000 0.0000000000 0.7807292666 Ba 0.5000000000 0.5000000000 0.8047370831 O 0.0000000000 0.0000000000 0.8071212516 Cu 0.0000000000 0.0000000000 0.8301373678 O 0.0000000000 0.5000000000 0.8301539967 O 0.0000000000 0.0000000000 0.8531843636 Ba 0.5000000000 0.5000000000 0.8555215480 Cu 0.0000000000 0.0000000000 0.8795743148 O 0.0000000000 0.5000000000 0.8836510685 O 0.5000000000 0.0000000000 0.8834731880 Y 0.5000000000 0.5000000000 0.9007805434 O 0.5000000000 0.0000000000 0.9183160340 O 0.0000000000 0.5000000000 0.9181604769 Cu 0.0000000000 0.0000000000 0.9218618815 Ba 0.5000000000 0.5000000000 0.9464684413 O 0.0000000000 0.0000000000 0.9470397485 Cu 0.0000000000 0.0000000000 0.9702612147 O 0.0000000000 0.5000000000 0.9756354117 K_POINTS {automatic} 12 12 1 0 0 0