! Pwscf input file created with ciftopw.py ! Compound: PtI2 &control calculation = 'bands' prefix = 'PtI2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.4689619941350003 celldm(2) = 0.7559036144578313 celldm(3) = 0.7905220883534136 celldm(4) = 0.2208676610074916 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 2 ecutwfc = 41.00000000 ecutrho = 433.00000000 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 I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 208 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02083333 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10416667 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14583333 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.22916667 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27083333 1.0 0.00000000 0.00000000 0.29166667 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35416667 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39583333 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.47916667 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02073145 0.50478861 1.0 0.00000000 0.04146289 0.50957722 1.0 0.00000000 0.06219434 0.51436583 1.0 0.00000000 0.08292578 0.51915443 1.0 0.00000000 0.10365723 0.52394304 1.0 0.00000000 0.12438868 0.52873165 1.0 0.00000000 0.14512012 0.53352026 1.0 0.00000000 0.16585157 0.53830887 1.0 0.00000000 0.18658302 0.54309748 1.0 0.00000000 0.20731446 0.54788608 1.0 0.00000000 0.22804591 0.55267469 1.0 0.00000000 0.24877735 0.55746330 1.0 0.00000000 0.26950880 0.56225191 1.0 0.00000000 0.29024025 0.56704052 1.0 0.00000000 0.31097169 0.57182913 1.0 0.00000000 0.33170314 0.57661773 1.0 0.00000000 0.35243458 0.58140634 1.0 0.00000000 0.37316603 0.58619495 1.0 0.00000000 0.39389748 0.59098356 1.0 0.00000000 0.41462892 0.59577217 1.0 0.00000000 0.41462892 0.59577217 1.0 0.00000000 0.42682479 0.58209043 1.0 0.00000000 0.43902066 0.56840869 1.0 0.00000000 0.45121653 0.55472695 1.0 0.00000000 0.46341240 0.54104521 1.0 0.00000000 0.47560826 0.52736348 1.0 0.00000000 0.48780413 0.51368174 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02631579 0.50000000 0.50000000 1.0 0.05263158 0.50000000 0.50000000 1.0 0.07894737 0.50000000 0.50000000 1.0 0.10526316 0.50000000 0.50000000 1.0 0.13157895 0.50000000 0.50000000 1.0 0.15789474 0.50000000 0.50000000 1.0 0.18421053 0.50000000 0.50000000 1.0 0.21052632 0.50000000 0.50000000 1.0 0.23684211 0.50000000 0.50000000 1.0 0.26315789 0.50000000 0.50000000 1.0 0.28947368 0.50000000 0.50000000 1.0 0.31578947 0.50000000 0.50000000 1.0 0.34210526 0.50000000 0.50000000 1.0 0.36842105 0.50000000 0.50000000 1.0 0.39473684 0.50000000 0.50000000 1.0 0.42105263 0.50000000 0.50000000 1.0 0.44736842 0.50000000 0.50000000 1.0 0.47368421 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.51219587 0.48631826 1.0 0.50000000 0.52439174 0.47263652 1.0 0.50000000 0.53658760 0.45895479 1.0 0.50000000 0.54878347 0.44527305 1.0 0.50000000 0.56097934 0.43159131 1.0 0.50000000 0.57317521 0.41790957 1.0 0.50000000 0.58537108 0.40422783 1.0 0.50000000 0.58537108 0.40422783 1.0 0.50000000 0.58087786 0.38295268 1.0 0.50000000 0.57638465 0.36167753 1.0 0.50000000 0.57189143 0.34040239 1.0 0.50000000 0.56739822 0.31912724 1.0 0.50000000 0.56290500 0.29785209 1.0 0.50000000 0.55841179 0.27657694 1.0 0.50000000 0.55391857 0.25530179 1.0 0.50000000 0.54942536 0.23402664 1.0 0.50000000 0.54493215 0.21275149 1.0 0.50000000 0.54043893 0.19147634 1.0 0.50000000 0.53594572 0.17020119 1.0 0.50000000 0.53145250 0.14892604 1.0 0.50000000 0.52695929 0.12765089 1.0 0.50000000 0.52246607 0.10637575 1.0 0.50000000 0.51797286 0.08510060 1.0 0.50000000 0.51347964 0.06382545 1.0 0.50000000 0.50898643 0.04255030 1.0 0.50000000 0.50449321 0.02127515 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.47368421 0.50000000 0.00000000 1.0 0.44736842 0.50000000 0.00000000 1.0 0.42105263 0.50000000 0.00000000 1.0 0.39473684 0.50000000 0.00000000 1.0 0.36842105 0.50000000 0.00000000 1.0 0.34210526 0.50000000 0.00000000 1.0 0.31578947 0.50000000 0.00000000 1.0 0.28947368 0.50000000 0.00000000 1.0 0.26315789 0.50000000 0.00000000 1.0 0.23684211 0.50000000 0.00000000 1.0 0.21052632 0.50000000 0.00000000 1.0 0.18421053 0.50000000 0.00000000 1.0 0.15789474 0.50000000 0.00000000 1.0 0.13157895 0.50000000 0.00000000 1.0 0.10526316 0.50000000 0.00000000 1.0 0.07894737 0.50000000 0.00000000 1.0 0.05263158 0.50000000 0.00000000 1.0 0.02631579 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50449321 0.02127515 1.0 0.00000000 0.50898643 0.04255030 1.0 0.00000000 0.51347964 0.06382545 1.0 0.00000000 0.51797286 0.08510060 1.0 0.00000000 0.52246607 0.10637575 1.0 0.00000000 0.52695929 0.12765089 1.0 0.00000000 0.53145250 0.14892604 1.0 0.00000000 0.53594572 0.17020119 1.0 0.00000000 0.54043893 0.19147634 1.0 0.00000000 0.54493215 0.21275149 1.0 0.00000000 0.54942536 0.23402664 1.0 0.00000000 0.55391857 0.25530179 1.0 0.00000000 0.55841179 0.27657694 1.0 0.00000000 0.56290500 0.29785209 1.0 0.00000000 0.56739822 0.31912724 1.0 0.00000000 0.57189143 0.34040239 1.0 0.00000000 0.57638465 0.36167753 1.0 0.00000000 0.58087786 0.38295268 1.0 0.00000000 0.58537108 0.40422783 1.0 0.50000000 0.41462892 0.59577217 1.0 0.50000000 0.39389748 0.59098356 1.0 0.50000000 0.37316603 0.58619495 1.0 0.50000000 0.35243458 0.58140634 1.0 0.50000000 0.33170314 0.57661773 1.0 0.50000000 0.31097169 0.57182913 1.0 0.50000000 0.29024025 0.56704052 1.0 0.50000000 0.26950880 0.56225191 1.0 0.50000000 0.24877735 0.55746330 1.0 0.50000000 0.22804591 0.55267469 1.0 0.50000000 0.20731446 0.54788608 1.0 0.50000000 0.18658302 0.54309748 1.0 0.50000000 0.16585157 0.53830887 1.0 0.50000000 0.14512012 0.53352026 1.0 0.50000000 0.12438868 0.52873165 1.0 0.50000000 0.10365723 0.52394304 1.0 0.50000000 0.08292578 0.51915443 1.0 0.50000000 0.06219434 0.51436583 1.0 0.50000000 0.04146289 0.50957722 1.0 0.50000000 0.02073145 0.50478861 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47916667 1.0 0.50000000 0.00000000 0.45833333 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.39583333 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35416667 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29166667 1.0 0.50000000 0.00000000 0.27083333 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22916667 1.0 0.50000000 0.00000000 0.20833333 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.14583333 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10416667 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04166667 1.0 0.50000000 0.00000000 0.02083333 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02631579 0.00000000 0.50000000 1.0 0.05263158 0.00000000 0.50000000 1.0 0.07894737 0.00000000 0.50000000 1.0 0.10526316 0.00000000 0.50000000 1.0 0.13157895 0.00000000 0.50000000 1.0 0.15789474 0.00000000 0.50000000 1.0 0.18421053 0.00000000 0.50000000 1.0 0.21052632 0.00000000 0.50000000 1.0 0.23684211 0.00000000 0.50000000 1.0 0.26315789 0.00000000 0.50000000 1.0 0.28947368 0.00000000 0.50000000 1.0 0.31578947 0.00000000 0.50000000 1.0 0.34210526 0.00000000 0.50000000 1.0 0.36842105 0.00000000 0.50000000 1.0 0.39473684 0.00000000 0.50000000 1.0 0.42105263 0.00000000 0.50000000 1.0 0.44736842 0.00000000 0.50000000 1.0 0.47368421 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0