&CONTROL calculation = "scf", verbosity = 'high' tprnfor = .TRUE. tstress = .TRUE. pseudo_dir = "/home/sathya/lda/pseudo", outdir = "/home/sathya/lda/tmp", / &SYSTEM ibrav = 12, celldm(1) = 18.0308, celldm(2) = 0.5882, celldm(3) = 1.0337, celldm(4) =-0.352795565 nat = 40, ntyp = 3, nelec = 384, ecutwfc = 30.D0, ecutrho = 300.0, occupations = "fixed", degauss = 0.00, nspin = 2, nelup = 208, neldw = 176, tot_magnetization = 32, lda_plus_u = .true. Hubbard_alpha(2)=0.88, Hubbard_U(2)= 2.27, / &ELECTRONS electron_maxstep = 5000 , conv_thr = 1.D-8, mixing_mode = 'plain', mixing_beta = 0.3D0, mixing_fixed_ns = 0 / ATOMIC_SPECIES Bi 208.984 Bi_US_PBE.vdb.UPF Mn 54.9380 Mn.pbe-sp-van.UPF O 15.9994 O.pbe-van_ak.UPF ATOMIC_POSITIONS {angstrom} Bi 1.30127 1.22535 1.24443 Bi 3.46948 -1.22535 1.24443 Bi -1.30127 -1.22535 -1.24443 Bi 6.07202 1.22535 -1.24443 Bi 1.30127 4.03166 6.17604 Bi 3.46948 1.58096 6.17604 Bi -1.30127 1.58096 3.68716 Bi 6.07202 4.03166 3.68716 Mn 7.15613 0.00000 -2.08607 Mn 2.38538 0.00000 2.08607 Mn 7.15613 2.80632 2.84553 Mn 7.15613 2.80632 5.04503 Mn 4.77075 1.40316 2.46580 Mn 0.00000 4.20947 2.46580 Mn 4.77075 4.20947 7.39740 Mn 0.00000 1.40316 7.39740 O 0.95224 0.96706 5.73496 O 3.81851 -0.96706 5.73496 O 0.95224 -0.96706 -5.73496 O 5.72299 0.96706 -5.73496 O 0.95224 3.77337 0.80336 O 3.81851 1.83926 0.80336 O -0.95224 1.83926 -0.80336 O 5.72299 3.77337 -0.80336 O 1.39096 3.20706 3.62916 O 3.37979 -3.20706 3.62916 O -1.39095 -3.20706 -3.62916 O 6.16171 3.20706 -3.62916 O 1.39095 0.40074 8.56076 O 3.37979 0.23685 8.56076 O -1.39095 0.23685 1.30243 O 6.16171 0.40074 1.30243 O 3.38094 3.07797 1.62456 O 1.38981 -3.07797 1.62456 O -3.38094 -3.07797 -1.62456 O 8.15169 3.07797 -1.62456 O 3.38094 0.27165 6.55616 O 1.38981 -0.27165 6.55616 O -3.38094 -0.27165 3.30703 O 8.15169 0.27165 3.30703 K_POINTS {automatic} 4 4 4 1 1 1