! Pwscf input file created with ciftopw.py ! Compound: Cs2ZrSe3 &control calculation = 'bands' prefix = 'Cs2ZrSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2778248304310598 celldm(2) = 1.0000000000000000 celldm(3) = 0.8827810590306702 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3081600167657029 nat = 12 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 252 0.00000000 0.00000000 0.00000000 1.0 0.01470062 0.01470062 0.00000000 1.0 0.02940125 0.02940125 0.00000000 1.0 0.04410187 0.04410187 0.00000000 1.0 0.05880250 0.05880250 0.00000000 1.0 0.07350312 0.07350312 0.00000000 1.0 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