! Pwscf input file created with ciftopw.py ! Compound: LiYF4 &control calculation = 'bands' prefix = 'LiYF4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6628707579191442 celldm(2) = 1.0000000000000000 celldm(3) = 0.7746293511892687 celldm(4) = 0.3497355939894052 celldm(5) = 0.3497355939894052 celldm(6) = -0.4245425652721351 nat = 12 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 334 0.00000000 0.00000000 0.00000000 1.0 0.00828997 0.00828997 0.00086611 1.0 0.01657995 0.01657995 0.00173222 1.0 0.02486992 0.02486992 0.00259833 1.0 0.03315990 0.03315990 0.00346444 1.0 0.04144987 0.04144987 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