! Pwscf input file created with ciftopw.py ! Compound: Zr2ZnAg2F14 &control calculation = 'bands' prefix = 'Zr2ZnAg2F14' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5818104925577323 celldm(2) = 1.0000000000000000 celldm(3) = 1.6172911804116452 celldm(4) = 0.0062671065348782 celldm(5) = 0.0062671065348782 celldm(6) = 0.2975334648921675 nat = 19 ntyp = 4 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.01428571 -0.00000000 1.0 0.02857143 0.02857143 -0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.05714286 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