! Pwscf input file created with ciftopw.py ! Compound: P2S7 &control calculation = 'scf' prefix = 'P2S7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3988271656479991 celldm(2) = 1.0795755968169758 celldm(3) = 1.8393567639257304 celldm(4) = 0.1284494302003029 celldm(5) = 0.0139621803391454 celldm(6) = 0.0822863957079656 nat = 18 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 3 3 0 0 0