! Pwscf input file created with ciftopw.py ! Compound: TaSn2 &control calculation = 'scf' prefix = 'TaSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 20.3489562798750718 celldm(2) = 0.9279999929776841 celldm(3) = 0.5247832105879006 celldm(4) = 0.1402276562766211 celldm(5) = 0.3946519465479191 celldm(6) = 0.8544108733036224 nat = 12 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 5 5 5 0 0 0