! Pwscf input file created with ciftopw.py ! Compound: Cs2Zr(AgTe2)2 &control calculation = 'bands' prefix = 'Cs2ZrxAgTe2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5916984384987920 celldm(2) = 1.0000000000000002 celldm(3) = 0.7899866743117906 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6889172627228342 nat = 9 ntyp = 4 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 276 0.00000000 0.00000000 0.00000000 1.0 0.01020854 0.01020854 0.00000000 1.0 0.02041708 0.02041708 0.00000000 1.0 0.03062562 0.03062562 0.00000000 1.0 0.04083416 0.04083416 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