! Pwscf input file created with ciftopw.py ! Compound: K4SnO4 &control calculation = 'bands' prefix = 'K4SnO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.2454244087199999 celldm(2) = 1.0046296296296298 celldm(3) = 1.4969135802469133 celldm(4) = 0.3120032966884151 celldm(5) = 0.1717571636493179 celldm(6) = 0.3928186802105987 nat = 18 ntyp = 3 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 201 0.50000000 -0.00000000 -0.00000000 1.0 0.48148148 -0.00000000 -0.00000000 1.0 0.46296296 0.00000000 0.00000000 1.0 0.44444444 0.00000000 -0.00000000 1.0 0.42592593 0.00000000 0.00000000 1.0 0.40740741 0.00000000 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