! Pwscf input file created with ciftopw.py ! Compound: As3W2 &control calculation = 'scf' prefix = 'As3W2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.9712753715718989 celldm(2) = 1.0000000000000000 celldm(3) = 1.3984345601177999 celldm(4) = 0.5527540696115536 celldm(5) = 0.5527540696115536 celldm(6) = 0.8858931700998586 nat = 10 ntyp = 2 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 8 8 3 0 0 0