! Pwscf input file created with ciftopw.py ! Compound: KTi2F7 &control calculation = 'bands' prefix = 'KTi2F7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5625268968780865 celldm(2) = 1.0000000000000002 celldm(3) = 0.6468772380958954 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4579025377203640 nat = 10 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 370 0.00000000 0.00000000 0.00000000 1.0 0.01008701 0.01008701 0.00000000 1.0 0.02017403 0.02017403 0.00000000 1.0 0.03026104 0.03026104 0.00000000 1.0 0.04034805 0.04034805 0.00000000 1.0 0.05043507 0.05043507 0.00000000 1.0 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