! Pwscf input file created with ciftopw.py ! Compound: ZrSn2 &control calculation = 'scf' prefix = 'ZrSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0342476005292980 celldm(2) = 0.8278786917882976 celldm(3) = 0.8058123815487078 celldm(4) = 0.2508688701467824 celldm(5) = 0.5981233895211815 celldm(6) = 0.6257254500788857 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 250.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS automatic 6 6 6 0 0 0