! Pwscf input file created with ciftopw.py ! Compound: Sr2Mg(BO3)2 &control calculation = 'bands' prefix = 'Sr2MgxBO3x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8390162191844954 celldm(2) = 1.0000000000000000 celldm(3) = 1.1721698037634609 celldm(4) = 0.4170542257995888 celldm(5) = 0.4170542257995888 celldm(6) = 0.5093066652015450 nat = 11 ntyp = 4 ecutwfc = 59.00000000 ecutrho = 386.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Mg 24.3050 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 0.00000000 1.0 0.02500000 0.02500000 0.00000000 1.0 0.03750000 0.03750000 0.00000000 1.0 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