! Pwscf input file created with ciftopw.py ! Compound: H2C2I &control calculation = 'bands' prefix = 'H2C2I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.3293452417152984 celldm(2) = 1.3271093767724664 celldm(3) = 2.9413980080314004 celldm(4) = -0.0010646506425896 celldm(5) = -0.0521616617128151 celldm(6) = -0.1259046297915648 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 327.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 244 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48214286 0.00000000 1.0 0.00000000 -0.46428571 0.00000000 1.0 0.00000000 -0.44642857 0.00000000 1.0 0.00000000 -0.42857143 0.00000000 1.0 0.00000000 -0.41071429 0.00000000 1.0 0.00000000 -0.39285714 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35714286 0.00000000 1.0 0.00000000 -0.33928571 0.00000000 1.0 0.00000000 -0.32142857 0.00000000 1.0 0.00000000 -0.30357143 0.00000000 1.0 0.00000000 -0.28571429 0.00000000 1.0 0.00000000 -0.26785714 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23214286 0.00000000 1.0 0.00000000 -0.21428571 0.00000000 1.0 0.00000000 -0.19642857 0.00000000 1.0 0.00000000 -0.17857143 0.00000000 1.0 0.00000000 -0.16071429 0.00000000 1.0 0.00000000 -0.14285714 0.00000000 1.0 0.00000000 -0.12500000 0.00000000 1.0 0.00000000 -0.10714286 -0.00000000 1.0 0.00000000 -0.08928571 0.00000000 1.0 0.00000000 -0.07142857 -0.00000000 1.0 0.00000000 -0.05357143 -0.00000000 1.0 0.00000000 -0.03571429 0.00000000 1.0 0.00000000 -0.01785714 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01388889 -0.00000000 -0.00000000 1.0 0.02777778 -0.00000000 -0.00000000 1.0 0.04166667 0.00000000 -0.00000000 1.0 0.05555556 -0.00000000 -0.00000000 1.0 0.06944444 0.00000000 0.00000000 1.0 0.08333333 0.00000000 -0.00000000 1.0 0.09722222 0.00000000 -0.00000000 1.0 0.11111111 -0.00000000 -0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13888889 0.00000000 0.00000000 1.0 0.15277778 -0.00000000 -0.00000000 1.0 0.16666667 0.00000000 -0.00000000 1.0 0.18055556 -0.00000000 -0.00000000 1.0 0.19444444 0.00000000 -0.00000000 1.0 0.20833333 -0.00000000 -0.00000000 1.0 0.22222222 -0.00000000 -0.00000000 1.0 0.23611111 -0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26388889 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.29166667 -0.00000000 -0.00000000 1.0 0.30555556 -0.00000000 -0.00000000 1.0 0.31944444 0.00000000 -0.00000000 1.0 0.33333333 0.00000000 -0.00000000 1.0 0.34722222 0.00000000 0.00000000 1.0 0.36111111 -0.00000000 -0.00000000 1.0 0.37500000 0.00000000 -0.00000000 1.0 0.38888889 0.00000000 -0.00000000 1.0 0.40277778 0.00000000 0.00000000 1.0 0.41666667 -0.00000000 -0.00000000 1.0 0.43055556 0.00000000 -0.00000000 1.0 0.44444444 -0.00000000 -0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.47222222 -0.00000000 -0.00000000 1.0 0.48611111 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 -0.00000000 1.0 0.48837209 -0.48837209 -0.00000000 1.0 0.47674419 -0.47674419 -0.00000000 1.0 0.46511628 -0.46511628 -0.00000000 1.0 0.45348837 -0.45348837 0.00000000 1.0 0.44186047 -0.44186047 -0.00000000 1.0 0.43023256 -0.43023256 0.00000000 1.0 0.41860465 -0.41860465 -0.00000000 1.0 0.40697674 -0.40697674 -0.00000000 1.0 0.39534884 -0.39534884 -0.00000000 1.0 0.38372093 -0.38372093 -0.00000000 1.0 0.37209302 -0.37209302 -0.00000000 1.0 0.36046512 -0.36046512 -0.00000000 1.0 0.34883721 -0.34883721 -0.00000000 1.0 0.33720930 -0.33720930 -0.00000000 1.0 0.32558140 -0.32558140 -0.00000000 1.0 0.31395349 -0.31395349 -0.00000000 1.0 0.30232558 -0.30232558 -0.00000000 1.0 0.29069767 -0.29069767 -0.00000000 1.0 0.27906977 -0.27906977 -0.00000000 1.0 0.26744186 -0.26744186 -0.00000000 1.0 0.25581395 -0.25581395 -0.00000000 1.0 0.24418605 -0.24418605 -0.00000000 1.0 0.23255814 -0.23255814 -0.00000000 1.0 0.22093023 -0.22093023 -0.00000000 1.0 0.20930233 -0.20930233 -0.00000000 1.0 0.19767442 -0.19767442 -0.00000000 1.0 0.18604651 -0.18604651 -0.00000000 1.0 0.17441860 -0.17441860 -0.00000000 1.0 0.16279070 -0.16279070 -0.00000000 1.0 0.15116279 -0.15116279 -0.00000000 1.0 0.13953488 -0.13953488 -0.00000000 1.0 0.12790698 -0.12790698 -0.00000000 1.0 0.11627907 -0.11627907 0.00000000 1.0 0.10465116 -0.10465116 -0.00000000 1.0 0.09302326 -0.09302326 0.00000000 1.0 0.08139535 -0.08139535 -0.00000000 1.0 0.06976744 -0.06976744 0.00000000 1.0 0.05813953 -0.05813953 0.00000000 1.0 0.04651163 -0.04651163 -0.00000000 1.0 0.03488372 -0.03488372 -0.00000000 1.0 0.02325581 -0.02325581 -0.00000000 1.0 0.01162791 -0.01162791 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01315789 0.00000000 0.01315789 1.0 -0.02631579 0.00000000 0.02631579 1.0 -0.03947368 0.00000000 0.03947368 1.0 -0.05263158 0.00000000 0.05263158 1.0 -0.06578947 0.00000000 0.06578947 1.0 -0.07894737 0.00000000 0.07894737 1.0 -0.09210526 0.00000000 0.09210526 1.0 -0.10526316 0.00000000 0.10526316 1.0 -0.11842105 0.00000000 0.11842105 1.0 -0.13157895 0.00000000 0.13157895 1.0 -0.14473684 0.00000000 0.14473684 1.0 -0.15789474 0.00000000 0.15789474 1.0 -0.17105263 0.00000000 0.17105263 1.0 -0.18421053 0.00000000 0.18421053 1.0 -0.19736842 0.00000000 0.19736842 1.0 -0.21052632 0.00000000 0.21052632 1.0 -0.22368421 0.00000000 0.22368421 1.0 -0.23684211 0.00000000 0.23684211 1.0 -0.25000000 0.00000000 0.25000000 1.0 -0.26315789 0.00000000 0.26315789 1.0 -0.27631579 0.00000000 0.27631579 1.0 -0.28947368 0.00000000 0.28947368 1.0 -0.30263158 0.00000000 0.30263158 1.0 -0.31578947 0.00000000 0.31578947 1.0 -0.32894737 0.00000000 0.32894737 1.0 -0.34210526 0.00000000 0.34210526 1.0 -0.35526316 0.00000000 0.35526316 1.0 -0.36842105 0.00000000 0.36842105 1.0 -0.38157895 0.00000000 0.38157895 1.0 -0.39473684 0.00000000 0.39473684 1.0 -0.40789474 0.00000000 0.40789474 1.0 -0.42105263 0.00000000 0.42105263 1.0 -0.43421053 0.00000000 0.43421053 1.0 -0.44736842 0.00000000 0.44736842 1.0 -0.46052632 0.00000000 0.46052632 1.0 -0.47368421 0.00000000 0.47368421 1.0 -0.48684211 0.00000000 0.48684211 1.0 -0.50000000 0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48979592 -0.48979592 0.48979592 1.0 -0.47959184 -0.47959184 0.47959184 1.0 -0.46938776 -0.46938776 0.46938776 1.0 -0.45918367 -0.45918367 0.45918367 1.0 -0.44897959 -0.44897959 0.44897959 1.0 -0.43877551 -0.43877551 0.43877551 1.0 -0.42857143 -0.42857143 0.42857143 1.0 -0.41836735 -0.41836735 0.41836735 1.0 -0.40816327 -0.40816327 0.40816327 1.0 -0.39795918 -0.39795918 0.39795918 1.0 -0.38775510 -0.38775510 0.38775510 1.0 -0.37755102 -0.37755102 0.37755102 1.0 -0.36734694 -0.36734694 0.36734694 1.0 -0.35714286 -0.35714286 0.35714286 1.0 -0.34693878 -0.34693878 0.34693878 1.0 -0.33673469 -0.33673469 0.33673469 1.0 -0.32653061 -0.32653061 0.32653061 1.0 -0.31632653 -0.31632653 0.31632653 1.0 -0.30612245 -0.30612245 0.30612245 1.0 -0.29591837 -0.29591837 0.29591837 1.0 -0.28571429 -0.28571429 0.28571429 1.0 -0.27551020 -0.27551020 0.27551020 1.0 -0.26530612 -0.26530612 0.26530612 1.0 -0.25510204 -0.25510204 0.25510204 1.0 -0.24489796 -0.24489796 0.24489796 1.0 -0.23469388 -0.23469388 0.23469388 1.0 -0.22448980 -0.22448980 0.22448980 1.0 -0.21428571 -0.21428571 0.21428571 1.0 -0.20408163 -0.20408163 0.20408163 1.0 -0.19387755 -0.19387755 0.19387755 1.0 -0.18367347 -0.18367347 0.18367347 1.0 -0.17346939 -0.17346939 0.17346939 1.0 -0.16326531 -0.16326531 0.16326531 1.0 -0.15306122 -0.15306122 0.15306122 1.0 -0.14285714 -0.14285714 0.14285714 1.0 -0.13265306 -0.13265306 0.13265306 1.0 -0.12244898 -0.12244898 0.12244898 1.0 -0.11224490 -0.11224490 0.11224490 1.0 -0.10204082 -0.10204082 0.10204082 1.0 -0.09183673 -0.09183673 0.09183673 1.0 -0.08163265 -0.08163265 0.08163265 1.0 -0.07142857 -0.07142857 0.07142857 1.0 -0.06122449 -0.06122449 0.06122449 1.0 -0.05102041 -0.05102041 0.05102041 1.0 -0.04081633 -0.04081633 0.04081633 1.0 -0.03061224 -0.03061224 0.03061224 1.0 -0.02040816 -0.02040816 0.02040816 1.0 -0.01020408 -0.01020408 0.01020408 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48333333 0.48333333 1.0 0.00000000 -0.46666667 0.46666667 1.0 0.00000000 -0.45000000 0.45000000 1.0 0.00000000 -0.43333333 0.43333333 1.0 0.00000000 -0.41666667 0.41666667 1.0 0.00000000 -0.40000000 0.40000000 1.0 0.00000000 -0.38333333 0.38333333 1.0 0.00000000 -0.36666667 0.36666667 1.0 0.00000000 -0.35000000 0.35000000 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31666667 0.31666667 1.0 0.00000000 -0.30000000 0.30000000 1.0 0.00000000 -0.28333333 0.28333333 1.0 0.00000000 -0.26666667 0.26666667 1.0 0.00000000 -0.25000000 0.25000000 1.0 0.00000000 -0.23333333 0.23333333 1.0 0.00000000 -0.21666667 0.21666667 1.0 0.00000000 -0.20000000 0.20000000 1.0 0.00000000 -0.18333333 0.18333333 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15000000 0.15000000 1.0 0.00000000 -0.13333333 0.13333333 1.0 0.00000000 -0.11666667 0.11666667 1.0 0.00000000 -0.10000000 0.10000000 1.0 0.00000000 -0.08333333 0.08333333 1.0 0.00000000 -0.06666667 0.06666667 1.0 0.00000000 -0.05000000 0.05000000 1.0 0.00000000 -0.03333333 0.03333333 1.0 0.00000000 -0.01666667 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0