! Pwscf input file created with ciftopw.py ! Compound: RbClO2 &control calculation = 'bands' prefix = 'RbClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.5311621824788215 celldm(2) = 1.0000000000000000 celldm(3) = 1.7165367734578352 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.0118880259165509 nat = 8 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 364 0.00000000 0.00000000 0.00000000 1.0 0.01008420 0.01008420 0.00000000 1.0 0.02016840 0.02016840 0.00000000 1.0 0.03025260 0.03025260 0.00000000 1.0 0.04033680 0.04033680 0.00000000 1.0 0.05042100 0.05042100 0.00000000 1.0 0.06050520 0.06050520 0.00000000 1.0 0.07058940 0.07058940 0.00000000 1.0 0.08067360 0.08067360 0.00000000 1.0 0.09075780 0.09075780 0.00000000 1.0 0.10084200 0.10084200 0.00000000 1.0 0.11092620 0.11092620 0.00000000 1.0 0.12101040 0.12101040 0.00000000 1.0 0.13109461 0.13109461 0.00000000 1.0 0.14117881 0.14117881 0.00000000 1.0 0.15126301 0.15126301 0.00000000 1.0 0.16134721 0.16134721 0.00000000 1.0 0.17143141 0.17143141 0.00000000 1.0 0.18151561 0.18151561 0.00000000 1.0 0.19159981 0.19159981 0.00000000 1.0 0.20168401 0.20168401 0.00000000 1.0 0.21176821 0.21176821 0.00000000 1.0 0.22185241 0.22185241 0.00000000 1.0 0.23193661 0.23193661 0.00000000 1.0 0.24202081 0.24202081 0.00000000 1.0 0.25210501 0.25210501 0.00000000 1.0 0.26218921 0.26218921 0.00000000 1.0 0.27227341 0.27227341 0.00000000 1.0 0.28235761 0.28235761 0.00000000 1.0 0.29244181 0.29244181 0.00000000 1.0 0.30252601 0.30252601 0.00000000 1.0 0.31261021 0.31261021 0.00000000 1.0 0.32269441 0.32269441 0.00000000 1.0 0.33277861 0.33277861 0.00000000 1.0 0.34286281 0.34286281 0.00000000 1.0 0.35294701 0.35294701 0.00000000 1.0 0.36303121 0.36303121 0.00000000 1.0 0.37311541 0.37311541 0.00000000 1.0 0.38319962 0.38319962 0.00000000 1.0 0.39328382 0.39328382 0.00000000 1.0 0.40336802 0.40336802 0.00000000 1.0 0.41345222 0.41345222 0.00000000 1.0 0.42353642 0.42353642 0.00000000 1.0 0.43362062 0.43362062 0.00000000 1.0 0.44370482 0.44370482 0.00000000 1.0 0.45378902 0.45378902 0.00000000 1.0 0.46387322 0.46387322 0.00000000 1.0 0.47395742 0.47395742 0.00000000 1.0 0.48404162 0.48404162 0.00000000 1.0 0.49412582 0.49412582 0.00000000 1.0 0.49412582 0.49412582 0.00000000 1.0 0.48000794 0.49429365 0.00000000 1.0 0.46589006 0.49446149 0.00000000 1.0 0.45177218 0.49462932 0.00000000 1.0 0.43765430 0.49479715 0.00000000 1.0 0.42353642 0.49496499 0.00000000 1.0 0.40941854 0.49513282 0.00000000 1.0 0.39530066 0.49530066 0.00000000 1.0 0.38118278 0.49546849 0.00000000 1.0 0.36706489 0.49563632 0.00000000 1.0 0.35294701 0.49580416 0.00000000 1.0 0.33882913 0.49597199 0.00000000 1.0 0.32471125 0.49613982 0.00000000 1.0 0.31059337 0.49630766 0.00000000 1.0 0.29647549 0.49647549 0.00000000 1.0 0.28235761 0.49664333 0.00000000 1.0 0.26823973 0.49681116 0.00000000 1.0 0.25412185 0.49697899 0.00000000 1.0 0.24000397 0.49714683 0.00000000 1.0 0.22588609 0.49731466 0.00000000 1.0 0.21176821 0.49748249 0.00000000 1.0 0.19765033 0.49765033 0.00000000 1.0 0.18353245 0.49781816 0.00000000 1.0 0.16941457 0.49798600 0.00000000 1.0 0.15529669 0.49815383 0.00000000 1.0 0.14117881 0.49832166 0.00000000 1.0 0.12706093 0.49848950 0.00000000 1.0 0.11294304 0.49865733 0.00000000 1.0 0.09882516 0.49882516 0.00000000 1.0 0.08470728 0.49899300 0.00000000 1.0 0.07058940 0.49916083 0.00000000 1.0 0.05647152 0.49932867 0.00000000 1.0 0.04235364 0.49949650 0.00000000 1.0 0.02823576 0.49966433 0.00000000 1.0 0.01411788 0.49983217 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02380952 1.0 0.00000000 0.50000000 0.04761905 1.0 0.00000000 0.50000000 0.07142857 1.0 0.00000000 0.50000000 0.09523810 1.0 0.00000000 0.50000000 0.11904762 1.0 0.00000000 0.50000000 0.14285714 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.19047619 1.0 0.00000000 0.50000000 0.21428571 1.0 0.00000000 0.50000000 0.23809524 1.0 0.00000000 0.50000000 0.26190476 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.30952381 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.38095238 1.0 0.00000000 0.50000000 0.40476190 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.45238095 1.0 0.00000000 0.50000000 0.47619048 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01411788 0.49983217 0.50000000 1.0 0.02823576 0.49966433 0.50000000 1.0 0.04235364 0.49949650 0.50000000 1.0 0.05647152 0.49932867 0.50000000 1.0 0.07058940 0.49916083 0.50000000 1.0 0.08470728 0.49899300 0.50000000 1.0 0.09882516 0.49882516 0.50000000 1.0 0.11294304 0.49865733 0.50000000 1.0 0.12706093 0.49848950 0.50000000 1.0 0.14117881 0.49832166 0.50000000 1.0 0.15529669 0.49815383 0.50000000 1.0 0.16941457 0.49798600 0.50000000 1.0 0.18353245 0.49781816 0.50000000 1.0 0.19765033 0.49765033 0.50000000 1.0 0.21176821 0.49748249 0.50000000 1.0 0.22588609 0.49731466 0.50000000 1.0 0.24000397 0.49714683 0.50000000 1.0 0.25412185 0.49697899 0.50000000 1.0 0.26823973 0.49681116 0.50000000 1.0 0.28235761 0.49664333 0.50000000 1.0 0.29647549 0.49647549 0.50000000 1.0 0.31059337 0.49630766 0.50000000 1.0 0.32471125 0.49613982 0.50000000 1.0 0.33882913 0.49597199 0.50000000 1.0 0.35294701 0.49580416 0.50000000 1.0 0.36706489 0.49563632 0.50000000 1.0 0.38118278 0.49546849 0.50000000 1.0 0.39530066 0.49530066 0.50000000 1.0 0.40941854 0.49513282 0.50000000 1.0 0.42353642 0.49496499 0.50000000 1.0 0.43765430 0.49479715 0.50000000 1.0 0.45177218 0.49462932 0.50000000 1.0 0.46589006 0.49446149 0.50000000 1.0 0.48000794 0.49429365 0.50000000 1.0 0.49412582 0.49412582 0.50000000 1.0 0.49412582 0.49412582 0.50000000 1.0 0.48404162 0.48404162 0.50000000 1.0 0.47395742 0.47395742 0.50000000 1.0 0.46387322 0.46387322 0.50000000 1.0 0.45378902 0.45378902 0.50000000 1.0 0.44370482 0.44370482 0.50000000 1.0 0.43362062 0.43362062 0.50000000 1.0 0.42353642 0.42353642 0.50000000 1.0 0.41345222 0.41345222 0.50000000 1.0 0.40336802 0.40336802 0.50000000 1.0 0.39328382 0.39328382 0.50000000 1.0 0.38319962 0.38319962 0.50000000 1.0 0.37311541 0.37311541 0.50000000 1.0 0.36303121 0.36303121 0.50000000 1.0 0.35294701 0.35294701 0.50000000 1.0 0.34286281 0.34286281 0.50000000 1.0 0.33277861 0.33277861 0.50000000 1.0 0.32269441 0.32269441 0.50000000 1.0 0.31261021 0.31261021 0.50000000 1.0 0.30252601 0.30252601 0.50000000 1.0 0.29244181 0.29244181 0.50000000 1.0 0.28235761 0.28235761 0.50000000 1.0 0.27227341 0.27227341 0.50000000 1.0 0.26218921 0.26218921 0.50000000 1.0 0.25210501 0.25210501 0.50000000 1.0 0.24202081 0.24202081 0.50000000 1.0 0.23193661 0.23193661 0.50000000 1.0 0.22185241 0.22185241 0.50000000 1.0 0.21176821 0.21176821 0.50000000 1.0 0.20168401 0.20168401 0.50000000 1.0 0.19159981 0.19159981 0.50000000 1.0 0.18151561 0.18151561 0.50000000 1.0 0.17143141 0.17143141 0.50000000 1.0 0.16134721 0.16134721 0.50000000 1.0 0.15126301 0.15126301 0.50000000 1.0 0.14117881 0.14117881 0.50000000 1.0 0.13109461 0.13109461 0.50000000 1.0 0.12101040 0.12101040 0.50000000 1.0 0.11092620 0.11092620 0.50000000 1.0 0.10084200 0.10084200 0.50000000 1.0 0.09075780 0.09075780 0.50000000 1.0 0.08067360 0.08067360 0.50000000 1.0 0.07058940 0.07058940 0.50000000 1.0 0.06050520 0.06050520 0.50000000 1.0 0.05042100 0.05042100 0.50000000 1.0 0.04033680 0.04033680 0.50000000 1.0 0.03025260 0.03025260 0.50000000 1.0 0.02016840 0.02016840 0.50000000 1.0 0.01008420 0.01008420 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.47619048 1.0 -0.00000000 0.00000000 0.45238095 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.40476190 1.0 -0.00000000 0.00000000 0.38095238 1.0 -0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.33333333 1.0 0.00000000 -0.00000000 0.30952381 1.0 -0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.26190476 1.0 0.00000000 0.00000000 0.23809524 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 -0.00000000 0.19047619 1.0 -0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.11904762 1.0 0.00000000 0.00000000 0.09523810 1.0 -0.00000000 0.00000000 0.07142857 1.0 0.00000000 -0.00000000 0.04761905 1.0 0.00000000 0.00000000 0.02380952 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01020408 0.01020408 0.00000000 1.0 -0.02040816 0.02040816 0.00000000 1.0 -0.03061224 0.03061224 0.00000000 1.0 -0.04081633 0.04081633 0.00000000 1.0 -0.05102041 0.05102041 0.00000000 1.0 -0.06122449 0.06122449 0.00000000 1.0 -0.07142857 0.07142857 0.00000000 1.0 -0.08163265 0.08163265 0.00000000 1.0 -0.09183673 0.09183673 0.00000000 1.0 -0.10204082 0.10204082 0.00000000 1.0 -0.11224490 0.11224490 0.00000000 1.0 -0.12244898 0.12244898 0.00000000 1.0 -0.13265306 0.13265306 0.00000000 1.0 -0.14285714 0.14285714 0.00000000 1.0 -0.15306122 0.15306122 0.00000000 1.0 -0.16326531 0.16326531 0.00000000 1.0 -0.17346939 0.17346939 0.00000000 1.0 -0.18367347 0.18367347 0.00000000 1.0 -0.19387755 0.19387755 0.00000000 1.0 -0.20408163 0.20408163 0.00000000 1.0 -0.21428571 0.21428571 0.00000000 1.0 -0.22448980 0.22448980 0.00000000 1.0 -0.23469388 0.23469388 0.00000000 1.0 -0.24489796 0.24489796 0.00000000 1.0 -0.25510204 0.25510204 0.00000000 1.0 -0.26530612 0.26530612 0.00000000 1.0 -0.27551020 0.27551020 0.00000000 1.0 -0.28571429 0.28571429 0.00000000 1.0 -0.29591837 0.29591837 0.00000000 1.0 -0.30612245 0.30612245 0.00000000 1.0 -0.31632653 0.31632653 0.00000000 1.0 -0.32653061 0.32653061 0.00000000 1.0 -0.33673469 0.33673469 0.00000000 1.0 -0.34693878 0.34693878 0.00000000 1.0 -0.35714286 0.35714286 0.00000000 1.0 -0.36734694 0.36734694 0.00000000 1.0 -0.37755102 0.37755102 0.00000000 1.0 -0.38775510 0.38775510 0.00000000 1.0 -0.39795918 0.39795918 0.00000000 1.0 -0.40816327 0.40816327 0.00000000 1.0 -0.41836735 0.41836735 0.00000000 1.0 -0.42857143 0.42857143 0.00000000 1.0 -0.43877551 0.43877551 0.00000000 1.0 -0.44897959 0.44897959 0.00000000 1.0 -0.45918367 0.45918367 0.00000000 1.0 -0.46938776 0.46938776 0.00000000 1.0 -0.47959184 0.47959184 0.00000000 1.0 -0.48979592 0.48979592 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49412582 0.50587418 0.00000000 1.0 -0.49412582 0.50587418 0.00000000 1.0 -0.49412582 0.50587418 0.02380952 1.0 -0.49412582 0.50587418 0.04761905 1.0 -0.49412582 0.50587418 0.07142857 1.0 -0.49412582 0.50587418 0.09523810 1.0 -0.49412582 0.50587418 0.11904762 1.0 -0.49412582 0.50587418 0.14285714 1.0 -0.49412582 0.50587418 0.16666667 1.0 -0.49412582 0.50587418 0.19047619 1.0 -0.49412582 0.50587418 0.21428571 1.0 -0.49412582 0.50587418 0.23809524 1.0 -0.49412582 0.50587418 0.26190476 1.0 -0.49412582 0.50587418 0.28571429 1.0 -0.49412582 0.50587418 0.30952381 1.0 -0.49412582 0.50587418 0.33333333 1.0 -0.49412582 0.50587418 0.35714286 1.0 -0.49412582 0.50587418 0.38095238 1.0 -0.49412582 0.50587418 0.40476190 1.0 -0.49412582 0.50587418 0.42857143 1.0 -0.49412582 0.50587418 0.45238095 1.0 -0.49412582 0.50587418 0.47619048 1.0 -0.49412582 0.50587418 0.50000000 1.0 -0.49412582 0.50587418 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47619048 1.0 -0.50000000 0.50000000 0.45238095 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.40476190 1.0 -0.50000000 0.50000000 0.38095238 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.30952381 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26190476 1.0 -0.50000000 0.50000000 0.23809524 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19047619 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.11904762 1.0 -0.50000000 0.50000000 0.09523810 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.04761905 1.0 -0.50000000 0.50000000 0.02380952 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01020408 0.01020408 0.50000000 1.0 -0.02040816 0.02040816 0.50000000 1.0 -0.03061224 0.03061224 0.50000000 1.0 -0.04081633 0.04081633 0.50000000 1.0 -0.05102041 0.05102041 0.50000000 1.0 -0.06122449 0.06122449 0.50000000 1.0 -0.07142857 0.07142857 0.50000000 1.0 -0.08163265 0.08163265 0.50000000 1.0 -0.09183673 0.09183673 0.50000000 1.0 -0.10204082 0.10204082 0.50000000 1.0 -0.11224490 0.11224490 0.50000000 1.0 -0.12244898 0.12244898 0.50000000 1.0 -0.13265306 0.13265306 0.50000000 1.0 -0.14285714 0.14285714 0.50000000 1.0 -0.15306122 0.15306122 0.50000000 1.0 -0.16326531 0.16326531 0.50000000 1.0 -0.17346939 0.17346939 0.50000000 1.0 -0.18367347 0.18367347 0.50000000 1.0 -0.19387755 0.19387755 0.50000000 1.0 -0.20408163 0.20408163 0.50000000 1.0 -0.21428571 0.21428571 0.50000000 1.0 -0.22448980 0.22448980 0.50000000 1.0 -0.23469388 0.23469388 0.50000000 1.0 -0.24489796 0.24489796 0.50000000 1.0 -0.25510204 0.25510204 0.50000000 1.0 -0.26530612 0.26530612 0.50000000 1.0 -0.27551020 0.27551020 0.50000000 1.0 -0.28571429 0.28571429 0.50000000 1.0 -0.29591837 0.29591837 0.50000000 1.0 -0.30612245 0.30612245 0.50000000 1.0 -0.31632653 0.31632653 0.50000000 1.0 -0.32653061 0.32653061 0.50000000 1.0 -0.33673469 0.33673469 0.50000000 1.0 -0.34693878 0.34693878 0.50000000 1.0 -0.35714286 0.35714286 0.50000000 1.0 -0.36734694 0.36734694 0.50000000 1.0 -0.37755102 0.37755102 0.50000000 1.0 -0.38775510 0.38775510 0.50000000 1.0 -0.39795918 0.39795918 0.50000000 1.0 -0.40816327 0.40816327 0.50000000 1.0 -0.41836735 0.41836735 0.50000000 1.0 -0.42857143 0.42857143 0.50000000 1.0 -0.43877551 0.43877551 0.50000000 1.0 -0.44897959 0.44897959 0.50000000 1.0 -0.45918367 0.45918367 0.50000000 1.0 -0.46938776 0.46938776 0.50000000 1.0 -0.47959184 0.47959184 0.50000000 1.0 -0.48979592 0.48979592 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0