! Pwscf input file created with ciftopw.py ! Compound: Cs2Se &control calculation = 'bands' prefix = 'Cs2Se' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.1316114847702785 celldm(2) = 0.8804574941249771 celldm(3) = 0.6698578890912528 celldm(4) = 0.1898288002363435 celldm(5) = 0.5027216993224108 celldm(6) = 0.7532991747099349 nat = 6 ntyp = 2 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01851852 -0.00000000 0.01851852 1.0 0.03703704 -0.00000000 0.03703704 1.0 0.05555556 -0.00000000 0.05555556 1.0 0.07407407 -0.00000000 0.07407407 1.0 0.09259259 -0.00000000 0.09259259 1.0 0.11111111 -0.00000000 0.11111111 1.0 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