! Pwscf input file created with ciftopw.py ! Compound: ZrSi2 &control calculation = 'bands' prefix = 'ZrSi2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2449025386981205 celldm(2) = 1.0000000000000000 celldm(3) = 0.4868614833123200 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8782316022887009 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 422 0.00000000 0.00000000 0.00000000 1.0 0.00591573 0.00591573 0.00000000 1.0 0.01183146 0.01183146 0.00000000 1.0 0.01774719 0.01774719 0.00000000 1.0 0.02366292 0.02366292 0.00000000 1.0 0.02957865 0.02957865 0.00000000 1.0 0.03549438 0.03549438 0.00000000 1.0 0.04141011 0.04141011 0.00000000 1.0 0.04732584 0.04732584 0.00000000 1.0 0.05324157 0.05324157 0.00000000 1.0 0.05915730 0.05915730 0.00000000 1.0 0.06507303 0.06507303 0.00000000 1.0 0.07098876 0.07098876 0.00000000 1.0 0.07690449 0.07690449 0.00000000 1.0 0.08282022 0.08282022 0.00000000 1.0 0.08873595 0.08873595 0.00000000 1.0 0.09465168 0.09465168 0.00000000 1.0 0.10056741 0.10056741 0.00000000 1.0 0.10648314 0.10648314 0.00000000 1.0 0.11239887 0.11239887 0.00000000 1.0 0.11831460 0.11831460 0.00000000 1.0 0.12423033 0.12423033 0.00000000 1.0 0.13014606 0.13014606 0.00000000 1.0 0.13606179 0.13606179 0.00000000 1.0 0.14197752 0.14197752 0.00000000 1.0 0.14789325 0.14789325 0.00000000 1.0 0.15380898 0.15380898 0.00000000 1.0 0.15972471 0.15972471 0.00000000 1.0 0.16564044 0.16564044 0.00000000 1.0 0.17155617 0.17155617 0.00000000 1.0 0.17747190 0.17747190 0.00000000 1.0 0.18338763 0.18338763 0.00000000 1.0 0.18930336 0.18930336 0.00000000 1.0 0.19521909 0.19521909 0.00000000 1.0 0.20113482 0.20113482 0.00000000 1.0 0.20705055 0.20705055 0.00000000 1.0 0.21296628 0.21296628 0.00000000 1.0 0.21888201 0.21888201 0.00000000 1.0 0.22479774 0.22479774 0.00000000 1.0 0.23071347 0.23071347 0.00000000 1.0 0.23662920 0.23662920 0.00000000 1.0 0.24254493 0.24254493 0.00000000 1.0 0.24846066 0.24846066 0.00000000 1.0 0.25437639 0.25437639 0.00000000 1.0 0.26029212 0.26029212 0.00000000 1.0 0.26620785 0.26620785 0.00000000 1.0 0.26620785 0.26620785 0.00000000 1.0 0.24402386 0.28569053 0.00000000 1.0 0.22183988 0.30517321 0.00000000 1.0 0.19965589 0.32465589 0.00000000 1.0 0.17747190 0.34413857 0.00000000 1.0 0.15528791 0.36362125 0.00000000 1.0 0.13310393 0.38310393 0.00000000 1.0 0.11091994 0.40258660 0.00000000 1.0 0.08873595 0.42206928 0.00000000 1.0 0.06655196 0.44155196 0.00000000 1.0 0.04436798 0.46103464 0.00000000 1.0 0.02218399 0.48051732 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01162791 1.0 -0.00000000 0.50000000 0.02325581 1.0 -0.00000000 0.50000000 0.03488372 1.0 -0.00000000 0.50000000 0.04651163 1.0 -0.00000000 0.50000000 0.05813953 1.0 -0.00000000 0.50000000 0.06976744 1.0 -0.00000000 0.50000000 0.08139535 1.0 -0.00000000 0.50000000 0.09302326 1.0 -0.00000000 0.50000000 0.10465116 1.0 -0.00000000 0.50000000 0.11627907 1.0 0.00000000 0.50000000 0.12790698 1.0 0.00000000 0.50000000 0.13953488 1.0 0.00000000 0.50000000 0.15116279 1.0 0.00000000 0.50000000 0.16279070 1.0 0.00000000 0.50000000 0.17441860 1.0 0.00000000 0.50000000 0.18604651 1.0 0.00000000 0.50000000 0.19767442 1.0 0.00000000 0.50000000 0.20930233 1.0 0.00000000 0.50000000 0.22093023 1.0 0.00000000 0.50000000 0.23255814 1.0 0.00000000 0.50000000 0.24418605 1.0 0.00000000 0.50000000 0.25581395 1.0 0.00000000 0.50000000 0.26744186 1.0 0.00000000 0.50000000 0.27906977 1.0 0.00000000 0.50000000 0.29069767 1.0 0.00000000 0.50000000 0.30232558 1.0 0.00000000 0.50000000 0.31395349 1.0 0.00000000 0.50000000 0.32558140 1.0 0.00000000 0.50000000 0.33720930 1.0 0.00000000 0.50000000 0.34883721 1.0 0.00000000 0.50000000 0.36046512 1.0 0.00000000 0.50000000 0.37209302 1.0 0.00000000 0.50000000 0.38372093 1.0 0.00000000 0.50000000 0.39534884 1.0 0.00000000 0.50000000 0.40697674 1.0 0.00000000 0.50000000 0.41860465 1.0 0.00000000 0.50000000 0.43023256 1.0 0.00000000 0.50000000 0.44186047 1.0 0.00000000 0.50000000 0.45348837 1.0 0.00000000 0.50000000 0.46511628 1.0 0.00000000 0.50000000 0.47674419 1.0 0.00000000 0.50000000 0.48837209 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02218399 0.48051732 0.50000000 1.0 0.04436798 0.46103464 0.50000000 1.0 0.06655196 0.44155196 0.50000000 1.0 0.08873595 0.42206928 0.50000000 1.0 0.11091994 0.40258660 0.50000000 1.0 0.13310393 0.38310393 0.50000000 1.0 0.15528791 0.36362125 0.50000000 1.0 0.17747190 0.34413857 0.50000000 1.0 0.19965589 0.32465589 0.50000000 1.0 0.22183988 0.30517321 0.50000000 1.0 0.24402386 0.28569053 0.50000000 1.0 0.26620785 0.26620785 0.50000000 1.0 0.26620785 0.26620785 0.50000000 1.0 0.26029212 0.26029212 0.50000000 1.0 0.25437639 0.25437639 0.50000000 1.0 0.24846066 0.24846066 0.50000000 1.0 0.24254493 0.24254493 0.50000000 1.0 0.23662920 0.23662920 0.50000000 1.0 0.23071347 0.23071347 0.50000000 1.0 0.22479774 0.22479774 0.50000000 1.0 0.21888201 0.21888201 0.50000000 1.0 0.21296628 0.21296628 0.50000000 1.0 0.20705055 0.20705055 0.50000000 1.0 0.20113482 0.20113482 0.50000000 1.0 0.19521909 0.19521909 0.50000000 1.0 0.18930336 0.18930336 0.50000000 1.0 0.18338763 0.18338763 0.50000000 1.0 0.17747190 0.17747190 0.50000000 1.0 0.17155617 0.17155617 0.50000000 1.0 0.16564044 0.16564044 0.50000000 1.0 0.15972471 0.15972471 0.50000000 1.0 0.15380898 0.15380898 0.50000000 1.0 0.14789325 0.14789325 0.50000000 1.0 0.14197752 0.14197752 0.50000000 1.0 0.13606179 0.13606179 0.50000000 1.0 0.13014606 0.13014606 0.50000000 1.0 0.12423033 0.12423033 0.50000000 1.0 0.11831460 0.11831460 0.50000000 1.0 0.11239887 0.11239887 0.50000000 1.0 0.10648314 0.10648314 0.50000000 1.0 0.10056741 0.10056741 0.50000000 1.0 0.09465168 0.09465168 0.50000000 1.0 0.08873595 0.08873595 0.50000000 1.0 0.08282022 0.08282022 0.50000000 1.0 0.07690449 0.07690449 0.50000000 1.0 0.07098876 0.07098876 0.50000000 1.0 0.06507303 0.06507303 0.50000000 1.0 0.05915730 0.05915730 0.50000000 1.0 0.05324157 0.05324157 0.50000000 1.0 0.04732584 0.04732584 0.50000000 1.0 0.04141011 0.04141011 0.50000000 1.0 0.03549438 0.03549438 0.50000000 1.0 0.02957865 0.02957865 0.50000000 1.0 0.02366292 0.02366292 0.50000000 1.0 0.01774719 0.01774719 0.50000000 1.0 0.01183146 0.01183146 0.50000000 1.0 0.00591573 0.00591573 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48837209 1.0 0.00000000 -0.00000000 0.47674419 1.0 0.00000000 -0.00000000 0.46511628 1.0 0.00000000 -0.00000000 0.45348837 1.0 0.00000000 -0.00000000 0.44186047 1.0 -0.00000000 -0.00000000 0.43023256 1.0 -0.00000000 -0.00000000 0.41860465 1.0 0.00000000 -0.00000000 0.40697674 1.0 -0.00000000 -0.00000000 0.39534884 1.0 0.00000000 -0.00000000 0.38372093 1.0 0.00000000 -0.00000000 0.37209302 1.0 0.00000000 -0.00000000 0.36046512 1.0 0.00000000 -0.00000000 0.34883721 1.0 -0.00000000 0.00000000 0.33720930 1.0 0.00000000 -0.00000000 0.32558140 1.0 -0.00000000 0.00000000 0.31395349 1.0 0.00000000 -0.00000000 0.30232558 1.0 -0.00000000 -0.00000000 0.29069767 1.0 -0.00000000 -0.00000000 0.27906977 1.0 0.00000000 -0.00000000 0.26744186 1.0 -0.00000000 -0.00000000 0.25581395 1.0 0.00000000 -0.00000000 0.24418605 1.0 0.00000000 -0.00000000 0.23255814 1.0 0.00000000 -0.00000000 0.22093023 1.0 0.00000000 -0.00000000 0.20930233 1.0 0.00000000 -0.00000000 0.19767442 1.0 -0.00000000 -0.00000000 0.18604651 1.0 -0.00000000 -0.00000000 0.17441860 1.0 0.00000000 -0.00000000 0.16279070 1.0 -0.00000000 0.00000000 0.15116279 1.0 0.00000000 -0.00000000 0.13953488 1.0 0.00000000 -0.00000000 0.12790698 1.0 0.00000000 -0.00000000 0.11627907 1.0 0.00000000 -0.00000000 0.10465116 1.0 -0.00000000 -0.00000000 0.09302326 1.0 0.00000000 -0.00000000 0.08139535 1.0 -0.00000000 0.00000000 0.06976744 1.0 -0.00000000 0.00000000 0.05813953 1.0 0.00000000 -0.00000000 0.04651163 1.0 0.00000000 -0.00000000 0.03488372 1.0 0.00000000 -0.00000000 0.02325581 1.0 -0.00000000 0.00000000 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49415520 0.50584480 0.00000000 1.0 -0.48831039 0.51168961 0.00000000 1.0 -0.48246559 0.51753441 0.00000000 1.0 -0.47662079 0.52337921 0.00000000 1.0 -0.47077598 0.52922402 0.00000000 1.0 -0.46493118 0.53506882 0.00000000 1.0 -0.45908637 0.54091363 0.00000000 1.0 -0.45324157 0.54675843 0.00000000 1.0 -0.44739677 0.55260323 0.00000000 1.0 -0.44155196 0.55844804 0.00000000 1.0 -0.43570716 0.56429284 0.00000000 1.0 -0.42986236 0.57013764 0.00000000 1.0 -0.42401755 0.57598245 0.00000000 1.0 -0.41817275 0.58182725 0.00000000 1.0 -0.41232794 0.58767206 0.00000000 1.0 -0.40648314 0.59351686 0.00000000 1.0 -0.40063834 0.59936166 0.00000000 1.0 -0.39479353 0.60520647 0.00000000 1.0 -0.38894873 0.61105127 0.00000000 1.0 -0.38310393 0.61689607 0.00000000 1.0 -0.37725912 0.62274088 0.00000000 1.0 -0.37141432 0.62858568 0.00000000 1.0 -0.36556951 0.63443049 0.00000000 1.0 -0.35972471 0.64027529 0.00000000 1.0 -0.35387991 0.64612009 0.00000000 1.0 -0.34803510 0.65196490 0.00000000 1.0 -0.34219030 0.65780970 0.00000000 1.0 -0.33634550 0.66365450 0.00000000 1.0 -0.33050069 0.66949931 0.00000000 1.0 -0.32465589 0.67534411 0.00000000 1.0 -0.31881109 0.68118891 0.00000000 1.0 -0.31296628 0.68703372 0.00000000 1.0 -0.30712148 0.69287852 0.00000000 1.0 -0.30127667 0.69872333 0.00000000 1.0 -0.29543187 0.70456813 0.00000000 1.0 -0.28958707 0.71041293 0.00000000 1.0 -0.28374226 0.71625774 0.00000000 1.0 -0.27789746 0.72210254 0.00000000 1.0 -0.27205266 0.72794734 0.00000000 1.0 -0.26620785 0.73379215 0.00000000 1.0 -0.26620785 0.73379215 0.00000000 1.0 -0.26620785 0.73379215 0.01162791 1.0 -0.26620785 0.73379215 0.02325581 1.0 -0.26620785 0.73379215 0.03488372 1.0 -0.26620785 0.73379215 0.04651163 1.0 -0.26620785 0.73379215 0.05813953 1.0 -0.26620785 0.73379215 0.06976744 1.0 -0.26620785 0.73379215 0.08139535 1.0 -0.26620785 0.73379215 0.09302326 1.0 -0.26620785 0.73379215 0.10465116 1.0 -0.26620785 0.73379215 0.11627907 1.0 -0.26620785 0.73379215 0.12790698 1.0 -0.26620785 0.73379215 0.13953488 1.0 -0.26620785 0.73379215 0.15116279 1.0 -0.26620785 0.73379215 0.16279070 1.0 -0.26620785 0.73379215 0.17441860 1.0 -0.26620785 0.73379215 0.18604651 1.0 -0.26620785 0.73379215 0.19767442 1.0 -0.26620785 0.73379215 0.20930233 1.0 -0.26620785 0.73379215 0.22093023 1.0 -0.26620785 0.73379215 0.23255814 1.0 -0.26620785 0.73379215 0.24418605 1.0 -0.26620785 0.73379215 0.25581395 1.0 -0.26620785 0.73379215 0.26744186 1.0 -0.26620785 0.73379215 0.27906977 1.0 -0.26620785 0.73379215 0.29069767 1.0 -0.26620785 0.73379215 0.30232558 1.0 -0.26620785 0.73379215 0.31395349 1.0 -0.26620785 0.73379215 0.32558140 1.0 -0.26620785 0.73379215 0.33720930 1.0 -0.26620785 0.73379215 0.34883721 1.0 -0.26620785 0.73379215 0.36046512 1.0 -0.26620785 0.73379215 0.37209302 1.0 -0.26620785 0.73379215 0.38372093 1.0 -0.26620785 0.73379215 0.39534884 1.0 -0.26620785 0.73379215 0.40697674 1.0 -0.26620785 0.73379215 0.41860465 1.0 -0.26620785 0.73379215 0.43023256 1.0 -0.26620785 0.73379215 0.44186047 1.0 -0.26620785 0.73379215 0.45348837 1.0 -0.26620785 0.73379215 0.46511628 1.0 -0.26620785 0.73379215 0.47674419 1.0 -0.26620785 0.73379215 0.48837209 1.0 -0.26620785 0.73379215 0.50000000 1.0 -0.26620785 0.73379215 0.50000000 1.0 -0.27205266 0.72794734 0.50000000 1.0 -0.27789746 0.72210254 0.50000000 1.0 -0.28374226 0.71625774 0.50000000 1.0 -0.28958707 0.71041293 0.50000000 1.0 -0.29543187 0.70456813 0.50000000 1.0 -0.30127667 0.69872333 0.50000000 1.0 -0.30712148 0.69287852 0.50000000 1.0 -0.31296628 0.68703372 0.50000000 1.0 -0.31881109 0.68118891 0.50000000 1.0 -0.32465589 0.67534411 0.50000000 1.0 -0.33050069 0.66949931 0.50000000 1.0 -0.33634550 0.66365450 0.50000000 1.0 -0.34219030 0.65780970 0.50000000 1.0 -0.34803510 0.65196490 0.50000000 1.0 -0.35387991 0.64612009 0.50000000 1.0 -0.35972471 0.64027529 0.50000000 1.0 -0.36556951 0.63443049 0.50000000 1.0 -0.37141432 0.62858568 0.50000000 1.0 -0.37725912 0.62274088 0.50000000 1.0 -0.38310393 0.61689607 0.50000000 1.0 -0.38894873 0.61105127 0.50000000 1.0 -0.39479353 0.60520647 0.50000000 1.0 -0.40063834 0.59936166 0.50000000 1.0 -0.40648314 0.59351686 0.50000000 1.0 -0.41232794 0.58767206 0.50000000 1.0 -0.41817275 0.58182725 0.50000000 1.0 -0.42401755 0.57598245 0.50000000 1.0 -0.42986236 0.57013764 0.50000000 1.0 -0.43570716 0.56429284 0.50000000 1.0 -0.44155196 0.55844804 0.50000000 1.0 -0.44739677 0.55260323 0.50000000 1.0 -0.45324157 0.54675843 0.50000000 1.0 -0.45908637 0.54091363 0.50000000 1.0 -0.46493118 0.53506882 0.50000000 1.0 -0.47077598 0.52922402 0.50000000 1.0 -0.47662079 0.52337921 0.50000000 1.0 -0.48246559 0.51753441 0.50000000 1.0 -0.48831039 0.51168961 0.50000000 1.0 -0.49415520 0.50584480 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48837209 1.0 -0.50000000 0.50000000 0.47674419 1.0 -0.50000000 0.50000000 0.46511628 1.0 -0.50000000 0.50000000 0.45348837 1.0 -0.50000000 0.50000000 0.44186047 1.0 -0.50000000 0.50000000 0.43023256 1.0 -0.50000000 0.50000000 0.41860465 1.0 -0.50000000 0.50000000 0.40697674 1.0 -0.50000000 0.50000000 0.39534884 1.0 -0.50000000 0.50000000 0.38372093 1.0 -0.50000000 0.50000000 0.37209302 1.0 -0.50000000 0.50000000 0.36046512 1.0 -0.50000000 0.50000000 0.34883721 1.0 -0.50000000 0.50000000 0.33720930 1.0 -0.50000000 0.50000000 0.32558140 1.0 -0.50000000 0.50000000 0.31395349 1.0 -0.50000000 0.50000000 0.30232558 1.0 -0.50000000 0.50000000 0.29069767 1.0 -0.50000000 0.50000000 0.27906977 1.0 -0.50000000 0.50000000 0.26744186 1.0 -0.50000000 0.50000000 0.25581395 1.0 -0.50000000 0.50000000 0.24418605 1.0 -0.50000000 0.50000000 0.23255814 1.0 -0.50000000 0.50000000 0.22093023 1.0 -0.50000000 0.50000000 0.20930233 1.0 -0.50000000 0.50000000 0.19767442 1.0 -0.50000000 0.50000000 0.18604651 1.0 -0.50000000 0.50000000 0.17441860 1.0 -0.50000000 0.50000000 0.16279070 1.0 -0.50000000 0.50000000 0.15116279 1.0 -0.50000000 0.50000000 0.13953488 1.0 -0.50000000 0.50000000 0.12790698 1.0 -0.50000000 0.50000000 0.11627907 1.0 -0.50000000 0.50000000 0.10465116 1.0 -0.50000000 0.50000000 0.09302326 1.0 -0.50000000 0.50000000 0.08139535 1.0 -0.50000000 0.50000000 0.06976744 1.0 -0.50000000 0.50000000 0.05813953 1.0 -0.50000000 0.50000000 0.04651163 1.0 -0.50000000 0.50000000 0.03488372 1.0 -0.50000000 0.50000000 0.02325581 1.0 -0.50000000 0.50000000 0.01162791 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0