! Pwscf input file created with ciftopw.py ! Compound: Cu2H3ClO3 &control calculation = 'bands' prefix = 'Cu2H3ClO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.5631307091491706 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.3775899279405580 celldm(5) = 0.3775899279405580 celldm(6) = 0.3775899279405580 nat = 18 ntyp = 4 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.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 224 0.00000000 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 0.00000000 1.0 0.03448276 -0.00000000 0.00000000 1.0 0.05172414 0.00000000 0.00000000 1.0 0.06896552 -0.00000000 0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.10344828 0.00000000 0.00000000 1.0 0.12068966 -0.00000000 -0.00000000 1.0 0.13793103 -0.00000000 0.00000000 1.0 0.15517241 -0.00000000 -0.00000000 1.0 0.17241379 0.00000000 -0.00000000 1.0 0.18965517 -0.00000000 0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.22413793 -0.00000000 -0.00000000 1.0 0.24137931 -0.00000000 -0.00000000 1.0 0.25862069 -0.00000000 0.00000000 1.0 0.27586207 -0.00000000 0.00000000 1.0 0.29310345 0.00000000 -0.00000000 1.0 0.31034483 -0.00000000 -0.00000000 1.0 0.32758621 -0.00000000 0.00000000 1.0 0.34482759 0.00000000 -0.00000000 1.0 0.36206897 0.00000000 0.00000000 1.0 0.37931034 -0.00000000 0.00000000 1.0 0.39655172 -0.00000000 -0.00000000 1.0 0.41379310 0.00000000 0.00000000 1.0 0.43103448 0.00000000 0.00000000 1.0 0.44827586 -0.00000000 -0.00000000 1.0 0.46551724 -0.00000000 -0.00000000 1.0 0.48275862 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.01055078 -0.01055078 1.0 0.50000000 0.02110156 -0.02110156 1.0 0.50000000 0.03165234 -0.03165234 1.0 0.50000000 0.04220312 -0.04220312 1.0 0.50000000 0.05275391 -0.05275391 1.0 0.50000000 0.06330469 -0.06330469 1.0 0.50000000 0.07385547 -0.07385547 1.0 0.50000000 0.08440625 -0.08440625 1.0 0.50000000 0.09495703 -0.09495703 1.0 0.50000000 0.10550781 -0.10550781 1.0 0.50000000 0.11605859 -0.11605859 1.0 0.50000000 0.12660937 -0.12660937 1.0 0.50000000 0.13716015 -0.13716015 1.0 0.50000000 0.14771094 -0.14771094 1.0 0.50000000 0.15826172 -0.15826172 1.0 0.50000000 0.16881250 -0.16881250 1.0 0.50000000 0.17936328 -0.17936328 1.0 0.50000000 0.18991406 -0.18991406 1.0 0.50000000 0.20046484 -0.20046484 1.0 0.50000000 0.21101562 -0.21101562 1.0 0.50000000 0.22156640 -0.22156640 1.0 0.50000000 0.23211719 -0.23211719 1.0 0.50000000 0.24266797 -0.24266797 1.0 0.50000000 0.25321875 -0.25321875 1.0 0.50000000 0.26376953 -0.26376953 1.0 0.50000000 0.27432031 -0.27432031 1.0 0.50000000 0.28487109 -0.28487109 1.0 0.71512891 0.50000000 0.28487109 1.0 0.70437246 0.50000000 0.29562754 1.0 0.69361602 0.50000000 0.30638398 1.0 0.68285957 0.50000000 0.31714043 1.0 0.67210313 0.50000000 0.32789687 1.0 0.66134668 0.50000000 0.33865332 1.0 0.65059024 0.50000000 0.34940976 1.0 0.63983379 0.50000000 0.36016621 1.0 0.62907735 0.50000000 0.37092265 1.0 0.61832090 0.50000000 0.38167910 1.0 0.60756445 0.50000000 0.39243555 1.0 0.59680801 0.50000000 0.40319199 1.0 0.58605156 0.50000000 0.41394844 1.0 0.57529512 0.50000000 0.42470488 1.0 0.56453867 0.50000000 0.43546133 1.0 0.55378223 0.50000000 0.44621777 1.0 0.54302578 0.50000000 0.45697422 1.0 0.53226934 0.50000000 0.46773066 1.0 0.52151289 0.50000000 0.47848711 1.0 0.51075645 0.50000000 0.48924355 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48529412 0.48529412 0.48529412 1.0 0.47058824 0.47058824 0.47058824 1.0 0.45588235 0.45588235 0.45588235 1.0 0.44117647 0.44117647 0.44117647 1.0 0.42647059 0.42647059 0.42647059 1.0 0.41176471 0.41176471 0.41176471 1.0 0.39705882 0.39705882 0.39705882 1.0 0.38235294 0.38235294 0.38235294 1.0 0.36764706 0.36764706 0.36764706 1.0 0.35294118 0.35294118 0.35294118 1.0 0.33823529 0.33823529 0.33823529 1.0 0.32352941 0.32352941 0.32352941 1.0 0.30882353 0.30882353 0.30882353 1.0 0.29411765 0.29411765 0.29411765 1.0 0.27941176 0.27941176 0.27941176 1.0 0.26470588 0.26470588 0.26470588 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23529412 0.23529412 0.23529412 1.0 0.22058824 0.22058824 0.22058824 1.0 0.20588235 0.20588235 0.20588235 1.0 0.19117647 0.19117647 0.19117647 1.0 0.17647059 0.17647059 0.17647059 1.0 0.16176471 0.16176471 0.16176471 1.0 0.14705882 0.14705882 0.14705882 1.0 0.13235294 0.13235294 0.13235294 1.0 0.11764706 0.11764706 0.11764706 1.0 0.10294118 0.10294118 0.10294118 1.0 0.08823529 0.08823529 0.08823529 1.0 0.07352941 0.07352941 0.07352941 1.0 0.05882353 0.05882353 0.05882353 1.0 0.04411765 0.04411765 0.04411765 1.0 0.02941176 0.02941176 0.02941176 1.0 0.01470588 0.01470588 0.01470588 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01060637 0.00000000 -0.01060637 1.0 0.02121273 0.00000000 -0.02121273 1.0 0.03181910 0.00000000 -0.03181910 1.0 0.04242546 0.00000000 -0.04242546 1.0 0.05303183 -0.00000000 -0.05303183 1.0 0.06363820 0.00000000 -0.06363820 1.0 0.07424456 -0.00000000 -0.07424456 1.0 0.08485093 0.00000000 -0.08485093 1.0 0.09545729 -0.00000000 -0.09545729 1.0 0.10606366 -0.00000000 -0.10606366 1.0 0.11667003 0.00000000 -0.11667003 1.0 0.12727639 0.00000000 -0.12727639 1.0 0.13788276 0.00000000 -0.13788276 1.0 0.14848913 -0.00000000 -0.14848913 1.0 0.15909549 0.00000000 -0.15909549 1.0 0.16970186 0.00000000 -0.16970186 1.0 0.18030822 -0.00000000 -0.18030822 1.0 0.19091459 -0.00000000 -0.19091459 1.0 0.20152096 0.00000000 -0.20152096 1.0 0.21212732 -0.00000000 -0.21212732 1.0 0.22273369 -0.00000000 -0.22273369 1.0 0.23334005 0.00000000 -0.23334005 1.0 0.24394642 -0.00000000 -0.24394642 1.0 0.25455279 0.00000000 -0.25455279 1.0 0.26515915 0.00000000 -0.26515915 1.0 0.27576552 0.00000000 -0.27576552 1.0 0.28637188 0.00000000 -0.28637188 1.0 0.29697825 -0.00000000 -0.29697825 1.0 0.30758462 0.00000000 -0.30758462 1.0 0.31819098 0.00000000 -0.31819098 1.0 0.32879735 -0.00000000 -0.32879735 1.0 0.33940371 0.00000000 -0.33940371 1.0 0.35001008 0.00000000 -0.35001008 1.0 0.36061645 -0.00000000 -0.36061645 1.0 0.37122281 0.00000000 -0.37122281 1.0 0.38182918 -0.00000000 -0.38182918 1.0 0.39243555 0.00000000 -0.39243555 1.0 0.60756445 0.39243555 0.00000000 1.0 0.59680801 0.40319199 0.00000000 1.0 0.58605156 0.41394844 0.00000000 1.0 0.57529512 0.42470488 0.00000000 1.0 0.56453867 0.43546133 0.00000000 1.0 0.55378223 0.44621777 0.00000000 1.0 0.54302578 0.45697422 0.00000000 1.0 0.53226934 0.46773066 0.00000000 1.0 0.52151289 0.47848711 0.00000000 1.0 0.51075645 0.48924355 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50717096 0.50717096 0.01899141 1.0 0.51434193 0.51434193 0.03798281 1.0 0.52151289 0.52151289 0.05697422 1.0 0.52868385 0.52868385 0.07596562 1.0 0.53585482 0.53585482 0.09495703 1.0 0.54302578 0.54302578 0.11394844 1.0 0.55019675 0.55019675 0.13293984 1.0 0.55736771 0.55736771 0.15193125 1.0 0.56453867 0.56453867 0.17092265 1.0 0.57170964 0.57170964 0.18991406 1.0 0.57888060 0.57888060 0.20890547 1.0 0.58605156 0.58605156 0.22789687 1.0 0.59322253 0.59322253 0.24688828 1.0 0.60039349 0.60039349 0.26587968 1.0 0.60756445 0.60756445 0.28487109 1.0 0.60756445 0.60756445 0.28487109 1.0 0.60158865 0.60158865 0.29682270 1.0 0.59561285 0.59561285 0.30877430 1.0 0.58963705 0.58963705 0.32072591 1.0 0.58366124 0.58366124 0.33267752 1.0 0.57768544 0.57768544 0.34462912 1.0 0.57170964 0.57170964 0.35658073 1.0 0.56573383 0.56573383 0.36853233 1.0 0.55975803 0.55975803 0.38048394 1.0 0.55378223 0.55378223 0.39243555 1.0 0.54780642 0.54780642 0.40438715 1.0 0.54183062 0.54183062 0.41633876 1.0 0.53585482 0.53585482 0.42829036 1.0 0.52987902 0.52987902 0.44024197 1.0 0.52390321 0.52390321 0.45219358 1.0 0.51792741 0.51792741 0.46414518 1.0 0.51195161 0.51195161 0.47609679 1.0 0.50597580 0.50597580 0.48804839 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50860516 0.01569742 0.01569742 1.0 0.51721031 0.03139484 0.03139484 1.0 0.52581547 0.04709227 0.04709227 1.0 0.53442063 0.06278969 0.06278969 1.0 0.54302578 0.07848711 0.07848711 1.0 0.55163094 0.09418453 0.09418453 1.0 0.56023609 0.10988195 0.10988195 1.0 0.56884125 0.12557937 0.12557937 1.0 0.57744641 0.14127680 0.14127680 1.0 0.58605156 0.15697422 0.15697422 1.0 0.59465672 0.17267164 0.17267164 1.0 0.60326188 0.18836906 0.18836906 1.0 0.61186703 0.20406648 0.20406648 1.0 0.62047219 0.21976391 0.21976391 1.0 0.62907735 0.23546133 0.23546133 1.0 0.63768250 0.25115875 0.25115875 1.0 0.64628766 0.26685617 0.26685617 1.0 0.65489281 0.28255359 0.28255359 1.0 0.66349797 0.29825101 0.29825101 1.0 0.67210313 0.31394844 0.31394844 1.0 0.68070828 0.32964586 0.32964586 1.0 0.68931344 0.34534328 0.34534328 1.0 0.69791860 0.36104070 0.36104070 1.0 0.70652375 0.37673812 0.37673812 1.0 0.71512891 0.39243555 0.39243555 1.0