! Pwscf input file created with ciftopw.py ! Compound: Cs2Li2TiO4 &control calculation = 'scf' prefix = 'Cs2Li2TiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.0095436119139993 celldm(2) = 1.0204256779951941 celldm(3) = 1.5900170919415231 celldm(4) = 0.1243105619739375 celldm(5) = 0.2715781096035472 celldm(6) = 0.0542530896862138 nat = 18 ntyp = 4 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 3 0 0 0