! Pwscf input file created with ciftopw.py ! Compound: LiCoSO4F &control calculation = 'scf' prefix = 'LiCoSO4F' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7738517877069011 celldm(2) = 1.0482975967208676 celldm(3) = 1.3890296011291348 celldm(4) = -0.2900174377857783 celldm(5) = -0.3054958847462148 celldm(6) = -0.1389311286719307 nat = 16 ntyp = 5 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 4 0 0 0