&CONTROL title = y , calculation = 'scf' , restart_mode = 'from_scratch' , pseudo_dir = '/calculo/pwscf/ybacuco//' , prefix = 'y' , verbosity = 'high' , tprnfor = .true., tstress=.true. / &SYSTEM ibrav = 6, celldm(1) = 10.337143, celldm(3) = 2.764001233, nat = 36, ntyp = 7, ecutwfc = 30 , ecutrho = 120 , nspin = 2 , starting_magnetization(1) = -0.5, starting_magnetization(2) = 0.5, starting_magnetization(3) = -0.5, starting_magnetization(4) = 0.5, lda_plus_u = .true. , Hubbard_U(1) = 3.5, Hubbard_U(2) = 3.5, Hubbard_U(3) = 3.5, Hubbard_U(4) = 3.5, occupations='smearing', smearing='gauss', degauss=0.001, / &ELECTRONS startingwfc = 'file' , mixing_mode = 'plain' mixing_beta = 0.3 conv_thr = 1.0d-6 mixing_fixed_ns = 0 / ATOMIC_SPECIES Cu1 63.54600 Cu.pbe-d-rrkjus.UPF Cu2 63.54600 Cu.pbe-d-rrkjus.UPF Co1 58.93320 Co.pbe-nd-rrkjus.UPF Co2 58.93320 Co.pbe-nd-rrkjus.UPF Ba 137.32700 Ba.pbe-nsp-van.UPF O 15.99940 O.pbe-rrkjus.UPF Y 88.90585 Y.pbe-nsp-van.UPF ATOMIC_POSITIONS crystal Cu1 0.000000000 0.000000000 0.000000000 Cu2 0.500000000 0.500000000 0.000000000 Cu1 0.000000000 0.000000000 0.500000010 Cu2 0.500000000 0.500000000 0.500000010 Co1 0.000000000 0.000000000 0.234539360 Co2 0.500000000 0.500000000 0.234539360 Co1 0.000000000 0.000000000 0.734539360 Co2 0.500000000 0.500000000 0.734539360 Ba 0.000000000 0.500000000 0.861868000 Ba 0.500000000 0.000000000 0.861868000 Ba 0.000000000 0.500000000 0.361868000 Ba 0.500000000 0.000000000 0.361868000 Y 0.000000000 0.500000000 0.110524270 Y 0.500000000 0.000000000 0.110524270 Y 0.000000000 0.500000000 0.610524270 Y 0.500000000 0.000000000 0.610524270 O 0.000000000 0.000000000 0.356828640 O 0.500000000 0.500000000 0.356828640 O 0.000000000 0.000000000 0.856828650 O 0.500000000 0.500000000 0.856828650 O 0.250000000 0.750000000 0.018413650 O 0.250000000 0.250000000 0.018413650 O 0.750000000 0.750000000 0.018413650 O 0.750000000 0.250000000 0.018413650 O 0.250000000 0.750000000 0.518413650 O 0.250000000 0.250000000 0.518413650 O 0.750000000 0.750000000 0.518413650 O 0.750000000 0.250000000 0.518413650 O 0.250000000 0.750000000 0.209200830 O 0.250000000 0.250000000 0.209200830 O 0.750000000 0.750000000 0.209200830 O 0.750000000 0.250000000 0.209200830 O 0.250000000 0.750000000 0.709200830 O 0.250000000 0.250000000 0.709200830 O 0.750000000 0.750000000 0.709200830 O 0.750000000 0.250000000 0.709200830 K_POINTS automatic 2 2 2 1 1 1