! Pwscf input file created with ciftopw.py ! Compound: ZrRh &control calculation = 'bands' prefix = 'ZrRh' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.7768715451083281 celldm(2) = 1.0000000000000000 celldm(3) = 0.4422172232322260 celldm(4) = 0.0000000000000001 celldm(5) = -0.0000000000000004 celldm(6) = -0.9435247592068189 nat = 8 ntyp = 2 ecutwfc = 55.00000000 ecutrho = 364.00000000 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 Rh 102.9055 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 398 0.00000000 0.00000000 0.00000000 1.0 0.00525030 0.00525030 0.00000000 1.0 0.01050059 0.01050059 0.00000000 1.0 0.01575089 0.01575089 0.00000000 1.0 0.02100119 0.02100119 0.00000000 1.0 0.02625148 0.02625148 0.00000000 1.0 0.03150178 0.03150178 0.00000000 1.0 0.03675208 0.03675208 0.00000000 1.0 0.04200237 0.04200237 0.00000000 1.0 0.04725267 0.04725267 0.00000000 1.0 0.05250297 0.05250297 0.00000000 1.0 0.05775326 0.05775326 0.00000000 1.0 0.06300356 0.06300356 0.00000000 1.0 0.06825386 0.06825386 0.00000000 1.0 0.07350415 0.07350415 0.00000000 1.0 0.07875445 0.07875445 0.00000000 1.0 0.08400475 0.08400475 0.00000000 1.0 0.08925504 0.08925504 0.00000000 1.0 0.09450534 0.09450534 0.00000000 1.0 0.09975564 0.09975564 0.00000000 1.0 0.10500593 0.10500593 0.00000000 1.0 0.11025623 0.11025623 0.00000000 1.0 0.11550653 0.11550653 0.00000000 1.0 0.12075682 0.12075682 0.00000000 1.0 0.12600712 0.12600712 0.00000000 1.0 0.13125742 0.13125742 0.00000000 1.0 0.13650771 0.13650771 0.00000000 1.0 0.14175801 0.14175801 0.00000000 1.0 0.14700831 0.14700831 0.00000000 1.0 0.15225860 0.15225860 0.00000000 1.0 0.15750890 0.15750890 0.00000000 1.0 0.16275920 0.16275920 0.00000000 1.0 0.16800949 0.16800949 0.00000000 1.0 0.17325979 0.17325979 0.00000000 1.0 0.17851009 0.17851009 0.00000000 1.0 0.18376038 0.18376038 0.00000000 1.0 0.18901068 0.18901068 0.00000000 1.0 0.19426098 0.19426098 0.00000000 1.0 0.19951127 0.19951127 0.00000000 1.0 0.20476157 0.20476157 0.00000000 1.0 0.21001187 0.21001187 0.00000000 1.0 0.21526216 0.21526216 0.00000000 1.0 0.22051246 0.22051246 0.00000000 1.0 0.22576276 0.22576276 0.00000000 1.0 0.23101305 0.23101305 0.00000000 1.0 0.23626335 0.23626335 0.00000000 1.0 0.24151365 0.24151365 0.00000000 1.0 0.24676394 0.24676394 0.00000000 1.0 0.25201424 0.25201424 0.00000000 1.0 0.25726454 0.25726454 0.00000000 1.0 0.25726454 0.25726454 0.00000000 1.0 0.22867959 0.28423515 0.00000000 1.0 0.20009464 0.31120575 0.00000000 1.0 0.17150969 0.33817636 0.00000000 1.0 0.14292474 0.36514697 0.00000000 1.0 0.11433979 0.39211757 0.00000000 1.0 0.08575485 0.41908818 0.00000000 1.0 0.05716990 0.44605879 0.00000000 1.0 0.02858495 0.47302939 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01388889 1.0 -0.00000000 0.50000000 0.02777778 1.0 -0.00000000 0.50000000 0.04166667 1.0 -0.00000000 0.50000000 0.05555556 1.0 -0.00000000 0.50000000 0.06944444 1.0 -0.00000000 0.50000000 0.08333333 1.0 -0.00000000 0.50000000 0.09722222 1.0 -0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.15277778 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18055556 1.0 0.00000000 0.50000000 0.19444444 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.23611111 1.0 -0.00000000 0.50000000 0.25000000 1.0 -0.00000000 0.50000000 0.26388889 1.0 -0.00000000 0.50000000 0.27777778 1.0 -0.00000000 0.50000000 0.29166667 1.0 -0.00000000 0.50000000 0.30555556 1.0 -0.00000000 0.50000000 0.31944444 1.0 -0.00000000 0.50000000 0.33333333 1.0 -0.00000000 0.50000000 0.34722222 1.0 -0.00000000 0.50000000 0.36111111 1.0 -0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.40277778 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43055556 1.0 0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.48611111 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02858495 0.47302939 0.50000000 1.0 0.05716990 0.44605879 0.50000000 1.0 0.08575485 0.41908818 0.50000000 1.0 0.11433979 0.39211757 0.50000000 1.0 0.14292474 0.36514697 0.50000000 1.0 0.17150969 0.33817636 0.50000000 1.0 0.20009464 0.31120575 0.50000000 1.0 0.22867959 0.28423515 0.50000000 1.0 0.25726454 0.25726454 0.50000000 1.0 0.25726454 0.25726454 0.50000000 1.0 0.25201424 0.25201424 0.50000000 1.0 0.24676394 0.24676394 0.50000000 1.0 0.24151365 0.24151365 0.50000000 1.0 0.23626335 0.23626335 0.50000000 1.0 0.23101305 0.23101305 0.50000000 1.0 0.22576276 0.22576276 0.50000000 1.0 0.22051246 0.22051246 0.50000000 1.0 0.21526216 0.21526216 0.50000000 1.0 0.21001187 0.21001187 0.50000000 1.0 0.20476157 0.20476157 0.50000000 1.0 0.19951127 0.19951127 0.50000000 1.0 0.19426098 0.19426098 0.50000000 1.0 0.18901068 0.18901068 0.50000000 1.0 0.18376038 0.18376038 0.50000000 1.0 0.17851009 0.17851009 0.50000000 1.0 0.17325979 0.17325979 0.50000000 1.0 0.16800949 0.16800949 0.50000000 1.0 0.16275920 0.16275920 0.50000000 1.0 0.15750890 0.15750890 0.50000000 1.0 0.15225860 0.15225860 0.50000000 1.0 0.14700831 0.14700831 0.50000000 1.0 0.14175801 0.14175801 0.50000000 1.0 0.13650771 0.13650771 0.50000000 1.0 0.13125742 0.13125742 0.50000000 1.0 0.12600712 0.12600712 0.50000000 1.0 0.12075682 0.12075682 0.50000000 1.0 0.11550653 0.11550653 0.50000000 1.0 0.11025623 0.11025623 0.50000000 1.0 0.10500593 0.10500593 0.50000000 1.0 0.09975564 0.09975564 0.50000000 1.0 0.09450534 0.09450534 0.50000000 1.0 0.08925504 0.08925504 0.50000000 1.0 0.08400475 0.08400475 0.50000000 1.0 0.07875445 0.07875445 0.50000000 1.0 0.07350415 0.07350415 0.50000000 1.0 0.06825386 0.06825386 0.50000000 1.0 0.06300356 0.06300356 0.50000000 1.0 0.05775326 0.05775326 0.50000000 1.0 0.05250297 0.05250297 0.50000000 1.0 0.04725267 0.04725267 0.50000000 1.0 0.04200237 0.04200237 0.50000000 1.0 0.03675208 0.03675208 0.50000000 1.0 0.03150178 0.03150178 0.50000000 1.0 0.02625148 0.02625148 0.50000000 1.0 0.02100119 0.02100119 0.50000000 1.0 0.01575089 0.01575089 0.50000000 1.0 0.01050059 0.01050059 0.50000000 1.0 0.00525030 0.00525030 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48611111 1.0 0.00000000 0.00000000 0.47222222 1.0 0.00000000 -0.00000000 0.45833333 1.0 0.00000000 0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.43055556 1.0 -0.00000000 0.00000000 0.41666667 1.0 0.00000000 -0.00000000 0.40277778 1.0 -0.00000000 -0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.36111111 1.0 0.00000000 -0.00000000 0.34722222 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.31944444 1.0 0.00000000 -0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.29166667 1.0 -0.00000000 -0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.26388889 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23611111 1.0 0.00000000 -0.00000000 0.22222222 1.0 0.00000000 -0.00000000 0.20833333 1.0 0.00000000 0.00000000 0.19444444 1.0 0.00000000 -0.00000000 0.18055556 1.0 0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 0.00000000 0.15277778 1.0 0.00000000 0.00000000 0.13888889 1.0 -0.00000000 0.00000000 0.12500000 1.0 0.00000000 -0.00000000 0.11111111 1.0 -0.00000000 -0.00000000 0.09722222 1.0 -0.00000000 0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.06944444 1.0 -0.00000000 0.00000000 0.05555556 1.0 -0.00000000 0.00000000 0.04166667 1.0 0.00000000 -0.00000000 0.02777778 1.0 -0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02941176 0.02941176 0.00000000 1.0 -0.05882353 0.05882353 0.00000000 1.0 -0.08823529 0.08823529 0.00000000 1.0 -0.11764706 0.11764706 0.00000000 1.0 -0.14705882 0.14705882 0.00000000 1.0 -0.17647059 0.17647059 0.00000000 1.0 -0.20588235 0.20588235 0.00000000 1.0 -0.23529412 0.23529412 0.00000000 1.0 -0.26470588 0.26470588 0.00000000 1.0 -0.29411765 0.29411765 0.00000000 1.0 -0.32352941 0.32352941 0.00000000 1.0 -0.35294118 0.35294118 0.00000000 1.0 -0.38235294 0.38235294 0.00000000 1.0 -0.41176471 0.41176471 0.00000000 1.0 -0.44117647 0.44117647 0.00000000 1.0 -0.47058824 0.47058824 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49472314 0.50527686 0.00000000 1.0 -0.48944628 0.51055372 0.00000000 1.0 -0.48416943 0.51583057 0.00000000 1.0 -0.47889257 0.52110743 0.00000000 1.0 -0.47361571 0.52638429 0.00000000 1.0 -0.46833885 0.53166115 0.00000000 1.0 -0.46306199 0.53693801 0.00000000 1.0 -0.45778514 0.54221486 0.00000000 1.0 -0.45250828 0.54749172 0.00000000 1.0 -0.44723142 0.55276858 0.00000000 1.0 -0.44195456 0.55804544 0.00000000 1.0 -0.43667771 0.56332229 0.00000000 1.0 -0.43140085 0.56859915 0.00000000 1.0 -0.42612399 0.57387601 0.00000000 1.0 -0.42084713 0.57915287 0.00000000 1.0 -0.41557027 0.58442973 0.00000000 1.0 -0.41029342 0.58970658 0.00000000 1.0 -0.40501656 0.59498344 0.00000000 1.0 -0.39973970 0.60026030 0.00000000 1.0 -0.39446284 0.60553716 0.00000000 1.0 -0.38918598 0.61081402 0.00000000 1.0 -0.38390913 0.61609087 0.00000000 1.0 -0.37863227 0.62136773 0.00000000 1.0 -0.37335541 0.62664459 0.00000000 1.0 -0.36807855 0.63192145 0.00000000 1.0 -0.36280170 0.63719830 0.00000000 1.0 -0.35752484 0.64247516 0.00000000 1.0 -0.35224798 0.64775202 0.00000000 1.0 -0.34697112 0.65302888 0.00000000 1.0 -0.34169426 0.65830574 0.00000000 1.0 -0.33641741 0.66358259 0.00000000 1.0 -0.33114055 0.66885945 0.00000000 1.0 -0.32586369 0.67413631 0.00000000 1.0 -0.32058683 0.67941317 0.00000000 1.0 -0.31530997 0.68469003 0.00000000 1.0 -0.31003312 0.68996688 0.00000000 1.0 -0.30475626 0.69524374 0.00000000 1.0 -0.29947940 0.70052060 0.00000000 1.0 -0.29420254 0.70579746 0.00000000 1.0 -0.28892569 0.71107431 0.00000000 1.0 -0.28364883 0.71635117 0.00000000 1.0 -0.27837197 0.72162803 0.00000000 1.0 -0.27309511 0.72690489 0.00000000 1.0 -0.26781825 0.73218175 0.00000000 1.0 -0.26254140 0.73745860 0.00000000 1.0 -0.25726454 0.74273546 0.00000000 1.0 -0.25726454 0.74273546 0.00000000 1.0 -0.25726454 0.74273546 0.01388889 1.0 -0.25726454 0.74273546 0.02777778 1.0 -0.25726454 0.74273546 0.04166667 1.0 -0.25726454 0.74273546 0.05555556 1.0 -0.25726454 0.74273546 0.06944444 1.0 -0.25726454 0.74273546 0.08333333 1.0 -0.25726454 0.74273546 0.09722222 1.0 -0.25726454 0.74273546 0.11111111 1.0 -0.25726454 0.74273546 0.12500000 1.0 -0.25726454 0.74273546 0.13888889 1.0 -0.25726454 0.74273546 0.15277778 1.0 -0.25726454 0.74273546 0.16666667 1.0 -0.25726454 0.74273546 0.18055556 1.0 -0.25726454 0.74273546 0.19444444 1.0 -0.25726454 0.74273546 0.20833333 1.0 -0.25726454 0.74273546 0.22222222 1.0 -0.25726454 0.74273546 0.23611111 1.0 -0.25726454 0.74273546 0.25000000 1.0 -0.25726454 0.74273546 0.26388889 1.0 -0.25726454 0.74273546 0.27777778 1.0 -0.25726454 0.74273546 0.29166667 1.0 -0.25726454 0.74273546 0.30555556 1.0 -0.25726454 0.74273546 0.31944444 1.0 -0.25726454 0.74273546 0.33333333 1.0 -0.25726454 0.74273546 0.34722222 1.0 -0.25726454 0.74273546 0.36111111 1.0 -0.25726454 0.74273546 0.37500000 1.0 -0.25726454 0.74273546 0.38888889 1.0 -0.25726454 0.74273546 0.40277778 1.0 -0.25726454 0.74273546 0.41666667 1.0 -0.25726454 0.74273546 0.43055556 1.0 -0.25726454 0.74273546 0.44444444 1.0 -0.25726454 0.74273546 0.45833333 1.0 -0.25726454 0.74273546 0.47222222 1.0 -0.25726454 0.74273546 0.48611111 1.0 -0.25726454 0.74273546 0.50000000 1.0 -0.25726454 0.74273546 0.50000000 1.0 -0.26254140 0.73745860 0.50000000 1.0 -0.26781825 0.73218175 0.50000000 1.0 -0.27309511 0.72690489 0.50000000 1.0 -0.27837197 0.72162803 0.50000000 1.0 -0.28364883 0.71635117 0.50000000 1.0 -0.28892569 0.71107431 0.50000000 1.0 -0.29420254 0.70579746 0.50000000 1.0 -0.29947940 0.70052060 0.50000000 1.0 -0.30475626 0.69524374 0.50000000 1.0 -0.31003312 0.68996688 0.50000000 1.0 -0.31530997 0.68469003 0.50000000 1.0 -0.32058683 0.67941317 0.50000000 1.0 -0.32586369 0.67413631 0.50000000 1.0 -0.33114055 0.66885945 0.50000000 1.0 -0.33641741 0.66358259 0.50000000 1.0 -0.34169426 0.65830574 0.50000000 1.0 -0.34697112 0.65302888 0.50000000 1.0 -0.35224798 0.64775202 0.50000000 1.0 -0.35752484 0.64247516 0.50000000 1.0 -0.36280170 0.63719830 0.50000000 1.0 -0.36807855 0.63192145 0.50000000 1.0 -0.37335541 0.62664459 0.50000000 1.0 -0.37863227 0.62136773 0.50000000 1.0 -0.38390913 0.61609087 0.50000000 1.0 -0.38918598 0.61081402 0.50000000 1.0 -0.39446284 0.60553716 0.50000000 1.0 -0.39973970 0.60026030 0.50000000 1.0 -0.40501656 0.59498344 0.50000000 1.0 -0.41029342 0.58970658 0.50000000 1.0 -0.41557027 0.58442973 0.50000000 1.0 -0.42084713 0.57915287 0.50000000 1.0 -0.42612399 0.57387601 0.50000000 1.0 -0.43140085 0.56859915 0.50000000 1.0 -0.43667771 0.56332229 0.50000000 1.0 -0.44195456 0.55804544 0.50000000 1.0 -0.44723142 0.55276858 0.50000000 1.0 -0.45250828 0.54749172 0.50000000 1.0 -0.45778514 0.54221486 0.50000000 1.0 -0.46306199 0.53693801 0.50000000 1.0 -0.46833885 0.53166115 0.50000000 1.0 -0.47361571 0.52638429 0.50000000 1.0 -0.47889257 0.52110743 0.50000000 1.0 -0.48416943 0.51583057 0.50000000 1.0 -0.48944628 0.51055372 0.50000000 1.0 -0.49472314 0.50527686 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48611111 1.0 -0.50000000 0.50000000 0.47222222 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.43055556 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.40277778 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.36111111 1.0 -0.50000000 0.50000000 0.34722222 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31944444 1.0 -0.50000000 0.50000000 0.30555556 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.26388889 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23611111 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.19444444 1.0 -0.50000000 0.50000000 0.18055556 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15277778 1.0 -0.50000000 0.50000000 0.13888889 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.09722222 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06944444 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02777778 1.0 -0.50000000 0.50000000 0.01388889 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.02941176 0.02941176 0.50000000 1.0 -0.05882353 0.05882353 0.50000000 1.0 -0.08823529 0.08823529 0.50000000 1.0 -0.11764706 0.11764706 0.50000000 1.0 -0.14705882 0.14705882 0.50000000 1.0 -0.17647059 0.17647059 0.50000000 1.0 -0.20588235 0.20588235 0.50000000 1.0 -0.23529412 0.23529412 0.50000000 1.0 -0.26470588 0.26470588 0.50000000 1.0 -0.29411765 0.29411765 0.50000000 1.0 -0.32352941 0.32352941 0.50000000 1.0 -0.35294118 0.35294118 0.50000000 1.0 -0.38235294 0.38235294 0.50000000 1.0 -0.41176471 0.41176471 0.50000000 1.0 -0.44117647 0.44117647 0.50000000 1.0 -0.47058824 0.47058824 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0