! Pwscf input file created with ciftopw.py ! Compound: SnPCl9 &control calculation = 'bands' prefix = 'SnPCl9' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.2636290084681505 celldm(2) = 1.0000000000000002 celldm(3) = 0.6364606695468624 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3050463120382068 nat = 22 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 232 0.00000000 0.00000000 0.00000000 1.0 0.01824420 0.01824420 0.00000000 1.0 0.03648840 0.03648840 0.00000000 1.0 0.05473260 0.05473260 0.00000000 1.0 0.07297679 0.07297679 0.00000000 1.0 0.09122099 0.09122099 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