! Pwscf input file created with ciftopw.py ! Compound: KTcCl3 &control calculation = 'bands' prefix = 'KTcCl3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3360405269812361 celldm(2) = 1.0000000000000000 celldm(3) = 1.0675888564516463 celldm(4) = 0.0355264748755655 celldm(5) = 0.0355264748755655 celldm(6) = -0.4786422200320482 nat = 20 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 448.00000000 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 Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 222 0.00000000 0.00000000 0.00000000 1.0 0.01300569 0.01300569 0.00049328 1.0 0.02601139 0.02601139 0.00098655 1.0 0.03901708 0.03901708 0.00147983 1.0 0.05202278 0.05202278 0.00197310 1.0 0.06502847 0.06502847 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