! Pwscf input file created with ciftopw.py ! Compound: LiH3C2O5 &control calculation = 'scf' prefix = 'LiH3C2O5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 6.4458553484790002 celldm(2) = 1.4822632659044268 celldm(3) = 1.8000586338317213 celldm(4) = 0.1981705820480194 celldm(5) = 0.0881989074168673 celldm(6) = 0.1552276596445236 nat = 11 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 7 5 4 0 0 0