! Pwscf input file created with ciftopw.py ! Compound: Cd(AsO4)4 &control calculation = 'scf' prefix = 'CdxAsO4x4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7525408774100004 celldm(2) = 1.3040421792618628 celldm(3) = 1.5114235500878734 celldm(4) = -0.2616838612686892 celldm(5) = -0.0894158105394686 celldm(6) = -0.0322829810257744 nat = 21 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 639.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 3 3 0 0 0