! Pwscf input file created with ciftopw.py ! Compound: CuBi(WO4)2 &control calculation = 'scf' prefix = 'CuBixWO4x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4599683009340012 celldm(2) = 1.2133439872153420 celldm(3) = 1.2151418298042349 celldm(4) = -0.3466082454448359 celldm(5) = -0.3818770497656747 celldm(6) = -0.0324574224863715 nat = 12 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 W 183.8400 W.rel-pbe-oncvpsp.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 4 4 0 0 0