! Pwscf input file created with ciftopw.py ! Compound: Rb2As3 &control calculation = 'scf' prefix = 'Rb2As3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.2209071478743283 celldm(2) = 0.9733378204227636 celldm(3) = 0.7475945408684959 celldm(4) = 0.3478841012014208 celldm(5) = 0.4089857880453729 celldm(6) = 0.7132615655096386 nat = 10 ntyp = 2 ecutwfc = 35.00000000 ecutrho = 259.00000000 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 Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 4 4 4 0 0 0