! Pwscf input file created with ciftopw.py ! Compound: Ba3(AlSn)2 &control calculation = 'bands' prefix = 'Ba3xAlSnx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.5758901317848419 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.9109913132835488 celldm(5) = -0.8846403873080833 celldm(6) = 0.7956317005916319 nat = 7 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Al 26.9815 Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 -0.00728868 0.00728868 0.00728868 1.0 -0.01457736 0.01457736 0.01457736 1.0 -0.02186603 0.02186603 0.02186603 1.0 -0.02915471 0.02915471 0.02915471 1.0 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