! Pwscf input file created with ciftopw.py ! Compound: SCl &control calculation = 'scf' prefix = 'SCl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 25.9646060239023697 celldm(2) = 0.7967339961450663 celldm(3) = 0.6521230910093784 celldm(4) = 0.0577879246821388 celldm(5) = 0.6060814868484479 celldm(6) = 0.7590491560783328 nat = 16 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 224.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0