! Pwscf input file created with ciftopw.py ! Compound: Ca(ClO)2 &control calculation = 'bands' prefix = 'CaxClOx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0839366625443816 celldm(2) = 1.0000000000000002 celldm(3) = 0.8291061260567840 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6559441571442870 nat = 20 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 Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 314 0.00000000 0.00000000 0.00000000 1.0 0.00888066 0.00888066 0.00000000 1.0 0.01776133 0.01776133 0.00000000 1.0 0.02664199 0.02664199 0.00000000 1.0 0.03552265 0.03552265 0.00000000 1.0 0.04440332 0.04440332 0.00000000 1.0 0.05328398 0.05328398 0.00000000 1.0 0.06216464 0.06216464 0.00000000 1.0 0.07104531 0.07104531 0.00000000 1.0 0.07992597 0.07992597 0.00000000 1.0 0.08880663 0.08880663 0.00000000 1.0 0.09768730 0.09768730 0.00000000 1.0 0.10656796 0.10656796 0.00000000 1.0 0.11544862 0.11544862 0.00000000 1.0 0.12432928 0.12432928 0.00000000 1.0 0.13320995 0.13320995 0.00000000 1.0 0.14209061 0.14209061 0.00000000 1.0 0.15097127 0.15097127 0.00000000 1.0 0.15985194 0.15985194 0.00000000 1.0 0.16873260 0.16873260 0.00000000 1.0 0.17761326 0.17761326 0.00000000 1.0 0.18649393 0.18649393 0.00000000 1.0 0.19537459 0.19537459 0.00000000 1.0 0.20425525 0.20425525 0.00000000 1.0 0.21313592 0.21313592 0.00000000 1.0 0.22201658 0.22201658 0.00000000 1.0 0.23089724 0.23089724 0.00000000 1.0 0.23977791 0.23977791 0.00000000 1.0 0.24865857 0.24865857 0.00000000 1.0 0.25753923 0.25753923 0.00000000 1.0 0.26641990 0.26641990 0.00000000 1.0 0.27530056 0.27530056 0.00000000 1.0 0.28418122 0.28418122 0.00000000 1.0 0.29306189 0.29306189 0.00000000 1.0 0.30194255 0.30194255 0.00000000 1.0 0.30194255 0.30194255 0.00000000 1.0 0.28037522 0.31608951 0.00000000 1.0 0.25880790 0.33023647 0.00000000 1.0 0.23724057 0.34438343 0.00000000 1.0 0.21567325 0.35853039 0.00000000 1.0 0.19410592 0.37267735 0.00000000 1.0 0.17253860 0.38682431 0.00000000 1.0 0.15097127 0.40097127 0.00000000 1.0 0.12940395 0.41511824 0.00000000 1.0 0.10783662 0.42926520 0.00000000 1.0 0.08626930 0.44341216 0.00000000 1.0 0.06470197 0.45755912 0.00000000 1.0 0.04313465 0.47170608 0.00000000 1.0 0.02156732 0.48585304 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.00000000 0.50000000 0.01785714 1.0 -0.00000000 0.50000000 0.03571429 1.0 -0.00000000 0.50000000 0.05357143 1.0 -0.00000000 0.50000000 0.07142857 1.0 -0.00000000 0.50000000 0.08928571 1.0 -0.00000000 0.50000000 0.10714286 1.0 -0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.14285714 1.0 -0.00000000 0.50000000 0.16071429 1.0 -0.00000000 0.50000000 0.17857143 1.0 -0.00000000 0.50000000 0.19642857 1.0 -0.00000000 0.50000000 0.21428571 1.0 -0.00000000 0.50000000 0.23214286 1.0 -0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26785714 1.0 0.00000000 0.50000000 0.28571429 1.0 0.00000000 0.50000000 0.30357143 1.0 0.00000000 0.50000000 0.32142857 1.0 0.00000000 0.50000000 0.33928571 1.0 0.00000000 0.50000000 0.35714286 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.39285714 1.0 0.00000000 0.50000000 0.41071429 1.0 0.00000000 0.50000000 0.42857143 1.0 0.00000000 0.50000000 0.44642857 1.0 0.00000000 0.50000000 0.46428571 1.0 0.00000000 0.50000000 0.48214286 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02156732 0.48585304 0.50000000 1.0 0.04313465 0.47170608 0.50000000 1.0 0.06470197 0.45755912 0.50000000 1.0 0.08626930 0.44341216 0.50000000 1.0 0.10783662 0.42926520 0.50000000 1.0 0.12940395 0.41511824 0.50000000 1.0 0.15097127 0.40097127 0.50000000 1.0 0.17253860 0.38682431 0.50000000 1.0 0.19410592 0.37267735 0.50000000 1.0 0.21567325 0.35853039 0.50000000 1.0 0.23724057 0.34438343 0.50000000 1.0 0.25880790 0.33023647 0.50000000 1.0 0.28037522 0.31608951 0.50000000 1.0 0.30194255 0.30194255 0.50000000 1.0 0.30194255 0.30194255 0.50000000 1.0 0.29306189 0.29306189 0.50000000 1.0 0.28418122 0.28418122 0.50000000 1.0 0.27530056 0.27530056 0.50000000 1.0 0.26641990 0.26641990 0.50000000 1.0 0.25753923 0.25753923 0.50000000 1.0 0.24865857 0.24865857 0.50000000 1.0 0.23977791 0.23977791 0.50000000 1.0 0.23089724 0.23089724 0.50000000 1.0 0.22201658 0.22201658 0.50000000 1.0 0.21313592 0.21313592 0.50000000 1.0 0.20425525 0.20425525 0.50000000 1.0 0.19537459 0.19537459 0.50000000 1.0 0.18649393 0.18649393 0.50000000 1.0 0.17761326 0.17761326 0.50000000 1.0 0.16873260 0.16873260 0.50000000 1.0 0.15985194 0.15985194 0.50000000 1.0 0.15097127 0.15097127 0.50000000 1.0 0.14209061 0.14209061 0.50000000 1.0 0.13320995 0.13320995 0.50000000 1.0 0.12432928 0.12432928 0.50000000 1.0 0.11544862 0.11544862 0.50000000 1.0 0.10656796 0.10656796 0.50000000 1.0 0.09768730 0.09768730 0.50000000 1.0 0.08880663 0.08880663 0.50000000 1.0 0.07992597 0.07992597 0.50000000 1.0 0.07104531 0.07104531 0.50000000 1.0 0.06216464 0.06216464 0.50000000 1.0 0.05328398 0.05328398 0.50000000 1.0 0.04440332 0.04440332 0.50000000 1.0 0.03552265 0.03552265 0.50000000 1.0 0.02664199 0.02664199 0.50000000 1.0 0.01776133 0.01776133 0.50000000 1.0 0.00888066 0.00888066 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48214286 1.0 0.00000000 0.00000000 0.46428571 1.0 0.00000000 0.00000000 0.44642857 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.41071429 1.0 0.00000000 0.00000000 0.39285714 1.0 0.00000000 0.00000000 0.37500000 1.0 -0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.33928571 1.0 0.00000000 0.00000000 0.32142857 1.0 0.00000000 0.00000000 0.30357143 1.0 0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.26785714 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23214286 1.0 -0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.19642857 1.0 0.00000000 0.00000000 0.17857143 1.0 -0.00000000 0.00000000 0.16071429 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.10714286 1.0 0.00000000 0.00000000 0.08928571 1.0 0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.05357143 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02000000 0.02000000 0.00000000 1.0 -0.04000000 0.04000000 0.00000000 1.0 -0.06000000 0.06000000 0.00000000 1.0 -0.08000000 0.08000000 0.00000000 1.0 -0.10000000 0.10000000 0.00000000 1.0 -0.12000000 0.12000000 0.00000000 1.0 -0.14000000 0.14000000 0.00000000 1.0 -0.16000000 0.16000000 0.00000000 1.0 -0.18000000 0.18000000 0.00000000 1.0 -0.20000000 0.20000000 0.00000000 1.0 -0.22000000 0.22000000 0.00000000 1.0 -0.24000000 0.24000000 0.00000000 1.0 -0.26000000 0.26000000 0.00000000 1.0 -0.28000000 0.28000000 0.00000000 1.0 -0.30000000 0.30000000 0.00000000 1.0 -0.32000000 0.32000000 0.00000000 1.0 -0.34000000 0.34000000 0.00000000 1.0 -0.36000000 0.36000000 0.00000000 1.0 -0.38000000 0.38000000 0.00000000 1.0 -0.40000000 0.40000000 0.00000000 1.0 -0.42000000 0.42000000 0.00000000 1.0 -0.44000000 0.44000000 0.00000000 1.0 -0.46000000 0.46000000 0.00000000 1.0 -0.48000000 0.48000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49099739 0.50900261 0.00000000 1.0 -0.48199478 0.51800522 0.00000000 1.0 -0.47299217 0.52700783 0.00000000 1.0 -0.46398955 0.53601045 0.00000000 1.0 -0.45498694 0.54501306 0.00000000 1.0 -0.44598433 0.55401567 0.00000000 1.0 -0.43698172 0.56301828 0.00000000 1.0 -0.42797911 0.57202089 0.00000000 1.0 -0.41897650 0.58102350 0.00000000 1.0 -0.40997389 0.59002611 0.00000000 1.0 -0.40097127 0.59902873 0.00000000 1.0 -0.39196866 0.60803134 0.00000000 1.0 -0.38296605 0.61703395 0.00000000 1.0 -0.37396344 0.62603656 0.00000000 1.0 -0.36496083 0.63503917 0.00000000 1.0 -0.35595822 0.64404178 0.00000000 1.0 -0.34695561 0.65304439 0.00000000 1.0 -0.33795299 0.66204701 0.00000000 1.0 -0.32895038 0.67104962 0.00000000 1.0 -0.31994777 0.68005223 0.00000000 1.0 -0.31094516 0.68905484 0.00000000 1.0 -0.30194255 0.69805745 0.00000000 1.0 -0.30194255 0.69805745 0.00000000 1.0 -0.30194255 0.69805745 0.01785714 1.0 -0.30194255 0.69805745 0.03571429 1.0 -0.30194255 0.69805745 0.05357143 1.0 -0.30194255 0.69805745 0.07142857 1.0 -0.30194255 0.69805745 0.08928571 1.0 -0.30194255 0.69805745 0.10714286 1.0 -0.30194255 0.69805745 0.12500000 1.0 -0.30194255 0.69805745 0.14285714 1.0 -0.30194255 0.69805745 0.16071429 1.0 -0.30194255 0.69805745 0.17857143 1.0 -0.30194255 0.69805745 0.19642857 1.0 -0.30194255 0.69805745 0.21428571 1.0 -0.30194255 0.69805745 0.23214286 1.0 -0.30194255 0.69805745 0.25000000 1.0 -0.30194255 0.69805745 0.26785714 1.0 -0.30194255 0.69805745 0.28571429 1.0 -0.30194255 0.69805745 0.30357143 1.0 -0.30194255 0.69805745 0.32142857 1.0 -0.30194255 0.69805745 0.33928571 1.0 -0.30194255 0.69805745 0.35714286 1.0 -0.30194255 0.69805745 0.37500000 1.0 -0.30194255 0.69805745 0.39285714 1.0 -0.30194255 0.69805745 0.41071429 1.0 -0.30194255 0.69805745 0.42857143 1.0 -0.30194255 0.69805745 0.44642857 1.0 -0.30194255 0.69805745 0.46428571 1.0 -0.30194255 0.69805745 0.48214286 1.0 -0.30194255 0.69805745 0.50000000 1.0 -0.30194255 0.69805745 0.50000000 1.0 -0.31094516 0.68905484 0.50000000 1.0 -0.31994777 0.68005223 0.50000000 1.0 -0.32895038 0.67104962 0.50000000 1.0 -0.33795299 0.66204701 0.50000000 1.0 -0.34695561 0.65304439 0.50000000 1.0 -0.35595822 0.64404178 0.50000000 1.0 -0.36496083 0.63503917 0.50000000 1.0 -0.37396344 0.62603656 0.50000000 1.0 -0.38296605 0.61703395 0.50000000 1.0 -0.39196866 0.60803134 0.50000000 1.0 -0.40097127 0.59902873 0.50000000 1.0 -0.40997389 0.59002611 0.50000000 1.0 -0.41897650 0.58102350 0.50000000 1.0 -0.42797911 0.57202089 0.50000000 1.0 -0.43698172 0.56301828 0.50000000 1.0 -0.44598433 0.55401567 0.50000000 1.0 -0.45498694 0.54501306 0.50000000 1.0 -0.46398955 0.53601045 0.50000000 1.0 -0.47299217 0.52700783 0.50000000 1.0 -0.48199478 0.51800522 0.50000000 1.0 -0.49099739 0.50900261 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48214286 1.0 -0.50000000 0.50000000 0.46428571 1.0 -0.50000000 0.50000000 0.44642857 1.0 -0.50000000 0.50000000 0.42857143 1.0 -0.50000000 0.50000000 0.41071429 1.0 -0.50000000 0.50000000 0.39285714 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.35714286 1.0 -0.50000000 0.50000000 0.33928571 1.0 -0.50000000 0.50000000 0.32142857 1.0 -0.50000000 0.50000000 0.30357143 1.0 -0.50000000 0.50000000 0.28571429 1.0 -0.50000000 0.50000000 0.26785714 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23214286 1.0 -0.50000000 0.50000000 0.21428571 1.0 -0.50000000 0.50000000 0.19642857 1.0 -0.50000000 0.50000000 0.17857143 1.0 -0.50000000 0.50000000 0.16071429 1.0 -0.50000000 0.50000000 0.14285714 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.10714286 1.0 -0.50000000 0.50000000 0.08928571 1.0 -0.50000000 0.50000000 0.07142857 1.0 -0.50000000 0.50000000 0.05357143 1.0 -0.50000000 0.50000000 0.03571429 1.0 -0.50000000 0.50000000 0.01785714 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.02000000 0.02000000 0.50000000 1.0 -0.04000000 0.04000000 0.50000000 1.0 -0.06000000 0.06000000 0.50000000 1.0 -0.08000000 0.08000000 0.50000000 1.0 -0.10000000 0.10000000 0.50000000 1.0 -0.12000000 0.12000000 0.50000000 1.0 -0.14000000 0.14000000 0.50000000 1.0 -0.16000000 0.16000000 0.50000000 1.0 -0.18000000 0.18000000 0.50000000 1.0 -0.20000000 0.20000000 0.50000000 1.0 -0.22000000 0.22000000 0.50000000 1.0 -0.24000000 0.24000000 0.50000000 1.0 -0.26000000 0.26000000 0.50000000 1.0 -0.28000000 0.28000000 0.50000000 1.0 -0.30000000 0.30000000 0.50000000 1.0 -0.32000000 0.32000000 0.50000000 1.0 -0.34000000 0.34000000 0.50000000 1.0 -0.36000000 0.36000000 0.50000000 1.0 -0.38000000 0.38000000 0.50000000 1.0 -0.40000000 0.40000000 0.50000000 1.0 -0.42000000 0.42000000 0.50000000 1.0 -0.44000000 0.44000000 0.50000000 1.0 -0.46000000 0.46000000 0.50000000 1.0 -0.48000000 0.48000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0