! Pwscf input file created with ciftopw.py ! Compound: K3ReC4(N2O)2 &control calculation = 'scf' prefix = 'K3ReC4xN2Ox2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.9430682504799996 celldm(2) = 1.0994789248696439 celldm(3) = 1.1629746835443036 celldm(4) = -0.3263918412080249 celldm(5) = -0.3002063932793111 celldm(6) = -0.2421283531671276 nat = 14 ntyp = 5 ecutwfc = 54.00000000 ecutrho = 327.00000000 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 Re 186.2070 Re.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