! Pwscf input file created with ciftopw.py ! Compound: AsPbF7 &control calculation = 'scf' prefix = 'AsPbF7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.8080128347289968 celldm(2) = 1.5526711006221852 celldm(3) = 1.6035185582493030 celldm(4) = -0.2744627476878089 celldm(5) = -0.1991969022563454 celldm(6) = -0.0115189183157520 nat = 18 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 4 4 0 0 0