! Pwscf input file created with ciftopw.py ! Compound: TlPO4 &control calculation = 'bands' prefix = 'TlPO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.1249565840901319 celldm(2) = 1.0000000000000000 celldm(3) = 1.4643634021795597 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.3758500205728502 nat = 12 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 350 0.00000000 0.00000000 0.00000000 1.0 0.00845143 0.00845143 0.00000000 1.0 0.01690287 0.01690287 0.00000000 1.0 0.02535430 0.02535430 0.00000000 1.0 0.03380574 0.03380574 0.00000000 1.0 0.04225717 0.04225717 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