! Pwscf input file created with ciftopw.py ! Compound: K3TcC4(N2O)2 &control calculation = 'scf' prefix = 'K3TcC4xN2Ox2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8181573626070993 celldm(2) = 1.1095316522489964 celldm(3) = 1.1888101824461534 celldm(4) = -0.3140753077746414 celldm(5) = -0.3390006505107274 celldm(6) = -0.2443428238906849 nat = 14 ntyp = 5 ecutwfc = 59.00000000 ecutrho = 448.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 7.00000000e-01 / ATOMIC_SPECIES K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tc 98.0000 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 4 4 0 0 0