! Pwscf input file created with ciftopw.py ! Compound: Cs2PSe5 &control calculation = 'bands' prefix = 'Cs2PSe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9059266352542998 celldm(2) = 1.0130321931862964 celldm(3) = 1.3782325682525447 celldm(4) = 0.0708359008777598 celldm(5) = 0.0339401344459428 celldm(6) = 0.0765624105008981 nat = 16 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 181 0.50000000 0.00000000 0.00000000 1.0 0.47727273 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.43181818 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.38636364 0.00000000 0.00000000 1.0 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