! Pwscf input file created with ciftopw.py ! Compound: Sn3PO4F3 &control calculation = 'bands' prefix = 'Sn3PO4F3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2832608202345845 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999999999999999 celldm(4) = -0.4258036217850407 celldm(5) = -0.4258036217850407 celldm(6) = -0.4258036217850407 nat = 11 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 324.00000000 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 F 18.9984 F.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 262 0.00000000 0.00000000 0.00000000 1.0 0.01131224 -0.02094582 0.01131224 1.0 0.02262448 -0.04189165 0.02262448 1.0 0.03393672 -0.06283747 0.03393672 1.0 0.04524896 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