! Pwscf input file created with ciftopw.py ! Compound: BaBiClO2 &control calculation = 'bands' prefix = 'BaBiClO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4339258547513527 celldm(2) = 1.0000000000000002 celldm(3) = 0.7985732953676156 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6579288605828146 nat = 10 ntyp = 4 ecutwfc = 47.00000000 ecutrho = 457.00000000 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 Ba 137.3270 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 312 0.00000000 0.00000000 0.00000000 1.0 0.00913882 0.00913882 0.00000000 1.0 0.01827764 0.01827764 0.00000000 1.0 0.02741646 0.02741646 0.00000000 1.0 0.03655528 0.03655528 0.00000000 1.0 0.04569411 0.04569411 0.00000000 1.0 0.05483293 0.05483293 0.00000000 1.0 0.06397175 0.06397175 0.00000000 1.0 0.07311057 0.07311057 0.00000000 1.0 0.08224939 0.08224939 0.00000000 1.0 0.09138821 0.09138821 0.00000000 1.0 0.10052703 0.10052703 0.00000000 1.0 0.10966585 0.10966585 0.00000000 1.0 0.11880467 0.11880467 0.00000000 1.0 0.12794349 0.12794349 0.00000000 1.0 0.13708232 0.13708232 0.00000000 1.0 0.14622114 0.14622114 0.00000000 1.0 0.15535996 0.15535996 0.00000000 1.0 0.16449878 0.16449878 0.00000000 1.0 0.17363760 0.17363760 0.00000000 1.0 0.18277642 0.18277642 0.00000000 1.0 0.19191524 0.19191524 0.00000000 1.0 0.20105406 0.20105406 0.00000000 1.0 0.21019288 0.21019288 0.00000000 1.0 0.21933170 0.21933170 0.00000000 1.0 0.22847053 0.22847053 0.00000000 1.0 0.23760935 0.23760935 0.00000000 1.0 0.24674817 0.24674817 0.00000000 1.0 0.25588699 0.25588699 0.00000000 1.0 0.26502581 0.26502581 0.00000000 1.0 0.27416463 0.27416463 0.00000000 1.0 0.28330345 0.28330345 0.00000000 1.0 0.29244227 0.29244227 0.00000000 1.0 0.30158109 0.30158109 0.00000000 1.0 0.30158109 0.30158109 0.00000000 1.0 0.28003959 0.31575387 0.00000000 1.0 0.25849808 0.32992665 0.00000000 1.0 0.23695657 0.34409943 0.00000000 1.0 0.21541507 0.35827221 0.00000000 1.0 0.19387356 0.37244499 0.00000000 1.0 0.17233205 0.38661777 0.00000000 1.0 0.15079055 0.40079055 0.00000000 1.0 0.12924904 0.41496333 0.00000000 1.0 0.10770753 0.42913611 0.00000000 1.0 0.08616603 0.44330888 0.00000000 1.0 0.06462452 0.45748166 0.00000000 1.0 0.04308301 0.47165444 0.00000000 1.0 0.02154151 0.48582722 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 0.02154151 0.48582722 0.50000000 1.0 0.04308301 0.47165444 0.50000000 1.0 0.06462452 0.45748166 0.50000000 1.0 0.08616603 0.44330888 0.50000000 1.0 0.10770753 0.42913611 0.50000000 1.0 0.12924904 0.41496333 0.50000000 1.0 0.15079055 0.40079055 0.50000000 1.0 0.17233205 0.38661777 0.50000000 1.0 0.19387356 0.37244499 0.50000000 1.0 0.21541507 0.35827221 0.50000000 1.0 0.23695657 0.34409943 0.50000000 1.0 0.25849808 0.32992665 0.50000000 1.0 0.28003959 0.31575387 0.50000000 1.0 0.30158109 0.30158109 0.50000000 1.0 0.30158109 0.30158109 0.50000000 1.0 0.29244227 0.29244227 0.50000000 1.0 0.28330345 0.28330345 0.50000000 1.0 0.27416463 0.27416463 0.50000000 1.0 0.26502581 0.26502581 0.50000000 1.0 0.25588699 0.25588699 0.50000000 1.0 0.24674817 0.24674817 0.50000000 1.0 0.23760935 0.23760935 0.50000000 1.0 0.22847053 0.22847053 0.50000000 1.0 0.21933170 0.21933170 0.50000000 1.0 0.21019288 0.21019288 0.50000000 1.0 0.20105406 0.20105406 0.50000000 1.0 0.19191524 0.19191524 0.50000000 1.0 0.18277642 0.18277642 0.50000000 1.0 0.17363760 0.17363760 0.50000000 1.0 0.16449878 0.16449878 0.50000000 1.0 0.15535996 0.15535996 0.50000000 1.0 0.14622114 0.14622114 0.50000000 1.0 0.13708232 0.13708232 0.50000000 1.0 0.12794349 0.12794349 0.50000000 1.0 0.11880467 0.11880467 0.50000000 1.0 0.10966585 0.10966585 0.50000000 1.0 0.10052703 0.10052703 0.50000000 1.0 0.09138821 0.09138821 0.50000000 1.0 0.08224939 0.08224939 0.50000000 1.0 0.07311057 0.07311057 0.50000000 1.0 0.06397175 0.06397175 0.50000000 1.0 0.05483293 0.05483293 0.50000000 1.0 0.04569411 0.04569411 0.50000000 1.0 0.03655528 0.03655528 0.50000000 1.0 0.02741646 0.02741646 0.50000000 1.0 0.01827764 0.01827764 0.50000000 1.0 0.00913882 0.00913882 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 -0.49098096 0.50901904 0.00000000 1.0 -0.48196192 0.51803808 0.00000000 1.0 -0.47294288 0.52705712 0.00000000 1.0 -0.46392384 0.53607616 0.00000000 1.0 -0.45490479 0.54509521 0.00000000 1.0 -0.44588575 0.55411425 0.00000000 1.0 -0.43686671 0.56313329 0.00000000 1.0 -0.42784767 0.57215233 0.00000000 1.0 -0.41882863 0.58117137 0.00000000 1.0 -0.40980959 0.59019041 0.00000000 1.0 -0.40079055 0.59920945 0.00000000 1.0 -0.39177151 0.60822849 0.00000000 1.0 -0.38275246 0.61724754 0.00000000 1.0 -0.37373342 0.62626658 0.00000000 1.0 -0.36471438 0.63528562 0.00000000 1.0 -0.35569534 0.64430466 0.00000000 1.0 -0.34667630 0.65332370 0.00000000 1.0 -0.33765726 0.66234274 0.00000000 1.0 -0.32863822 0.67136178 0.00000000 1.0 -0.31961918 0.68038082 0.00000000 1.0 -0.31060014 0.68939986 0.00000000 1.0 -0.30158109 0.69841891 0.00000000 1.0 -0.30158109 0.69841891 0.00000000 1.0 -0.30158109 0.69841891 0.01785714 1.0 -0.30158109 0.69841891 0.03571429 1.0 -0.30158109 0.69841891 0.05357143 1.0 -0.30158109 0.69841891 0.07142857 1.0 -0.30158109 0.69841891 0.08928571 1.0 -0.30158109 0.69841891 0.10714286 1.0 -0.30158109 0.69841891 0.12500000 1.0 -0.30158109 0.69841891 0.14285714 1.0 -0.30158109 0.69841891 0.16071429 1.0 -0.30158109 0.69841891 0.17857143 1.0 -0.30158109 0.69841891 0.19642857 1.0 -0.30158109 0.69841891 0.21428571 1.0 -0.30158109 0.69841891 0.23214286 1.0 -0.30158109 0.69841891 0.25000000 1.0 -0.30158109 0.69841891 0.26785714 1.0 -0.30158109 0.69841891 0.28571429 1.0 -0.30158109 0.69841891 0.30357143 1.0 -0.30158109 0.69841891 0.32142857 1.0 -0.30158109 0.69841891 0.33928571 1.0 -0.30158109 0.69841891 0.35714286 1.0 -0.30158109 0.69841891 0.37500000 1.0 -0.30158109 0.69841891 0.39285714 1.0 -0.30158109 0.69841891 0.41071429 1.0 -0.30158109 0.69841891 0.42857143 1.0 -0.30158109 0.69841891 0.44642857 1.0 -0.30158109 0.69841891 0.46428571 1.0 -0.30158109 0.69841891 0.48214286 1.0 -0.30158109 0.69841891 0.50000000 1.0 -0.30158109 0.69841891 0.50000000 1.0 -0.31060014 0.68939986 0.50000000 1.0 -0.31961918 0.68038082 0.50000000 1.0 -0.32863822 0.67136178 0.50000000 1.0 -0.33765726 0.66234274 0.50000000 1.0 -0.34667630 0.65332370 0.50000000 1.0 -0.35569534 0.64430466 0.50000000 1.0 -0.36471438 0.63528562 0.50000000 1.0 -0.37373342 0.62626658 0.50000000 1.0 -0.38275246 0.61724754 0.50000000 1.0 -0.39177151 0.60822849 0.50000000 1.0 -0.40079055 0.59920945 0.50000000 1.0 -0.40980959 0.59019041 0.50000000 1.0 -0.41882863 0.58117137 0.50000000 1.0 -0.42784767 0.57215233 0.50000000 1.0 -0.43686671 0.56313329 0.50000000 1.0 -0.44588575 0.55411425 0.50000000 1.0 -0.45490479 0.54509521 0.50000000 1.0 -0.46392384 0.53607616 0.50000000 1.0 -0.47294288 0.52705712 0.50000000 1.0 -0.48196192 0.51803808 0.50000000 1.0 -0.49098096 0.50901904 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