! Pwscf input file created with ciftopw.py ! Compound: Ba(CO)4 &control calculation = 'bands' prefix = 'BaxCOx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.4794666249495254 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6555640365259741 celldm(5) = -0.6555640365259741 celldm(6) = 0.3111280730519482 nat = 18 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 327.00000000 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 C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 247 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.02857143 1.0 0.00000000 0.00000000 0.04285714 1.0 0.00000000 0.00000000 0.05714286 1.0 0.00000000 0.00000000 0.07142857 1.0 0.00000000 0.00000000 0.08571429 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11428571 1.0 0.00000000 0.00000000 0.12857143 1.0 0.00000000 0.00000000 0.14285714 1.0 0.00000000 0.00000000 0.15714286 1.0 0.00000000 0.00000000 0.17142857 1.0 0.00000000 0.00000000 0.18571429 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21428571 1.0 0.00000000 0.00000000 0.22857143 1.0 0.00000000 0.00000000 0.24285714 1.0 0.00000000 0.00000000 0.25714286 1.0 0.00000000 0.00000000 0.27142857 1.0 0.00000000 0.00000000 0.28571429 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31428571 1.0 0.00000000 0.00000000 0.32857143 1.0 0.00000000 0.00000000 0.34285714 1.0 0.00000000 0.00000000 0.35714286 1.0 0.00000000 0.00000000 0.37142857 1.0 0.00000000 0.00000000 0.38571429 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41428571 1.0 0.00000000 0.00000000 0.42857143 1.0 0.00000000 0.00000000 0.44285714 1.0 0.00000000 0.00000000 0.45714286 1.0 0.00000000 0.00000000 0.47142857 1.0 0.00000000 0.00000000 0.48571429 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01313510 0.01313510 0.50000000 1.0 -0.02627020 0.02627020 0.50000000 1.0 -0.03940530 0.03940530 0.50000000 1.0 -0.05254040 0.05254040 0.50000000 1.0 -0.06567550 0.06567550 0.50000000 1.0 -0.07881060 0.07881060 0.50000000 1.0 -0.09194570 0.09194570 0.50000000 1.0 -0.10508080 0.10508080 0.50000000 1.0 -0.11821590 0.11821590 0.50000000 1.0 -0.13135100 0.13135100 0.50000000 1.0 -0.13135100 0.13135100 0.50000000 1.0 -0.14105229 0.14105229 0.49029871 1.0 -0.15075358 0.15075358 0.48059742 1.0 -0.16045487 0.16045487 0.47089613 1.0 -0.17015616 0.17015616 0.46119484 1.0 -0.17985745 0.17985745 0.45149355 1.0 -0.18955874 0.18955874 0.44179226 1.0 -0.19926003 0.19926003 0.43209097 1.0 -0.20896131 0.20896131 0.42238968 1.0 -0.21866260 0.21866260 0.41268839 1.0 -0.22836389 0.22836389 0.40298710 1.0 -0.23806518 0.23806518 0.39328582 1.0 -0.24776647 0.24776647 0.38358453 1.0 -0.25746776 0.25746776 0.37388324 1.0 -0.26716905 0.26716905 0.36418195 1.0 -0.27687034 0.27687034 0.35448066 1.0 -0.28657163 0.28657163 0.34477937 1.0 -0.29627292 0.29627292 0.33507808 1.0 -0.30597421 0.30597421 0.32537679 1.0 -0.31567550 0.31567550 0.31567550 1.0 -0.31567550 0.31567550 0.31567550 1.0 -0.30581064 0.30581064 0.30581064 1.0 -0.29594578 0.29594578 0.29594578 1.0 -0.28608092 0.28608092 0.28608092 1.0 -0.27621606 0.27621606 0.27621606 1.0 -0.26635120 0.26635120 0.26635120 1.0 -0.25648634 0.25648634 0.25648634 1.0 -0.24662148 0.24662148 0.24662148 1.0 -0.23675662 0.23675662 0.23675662 1.0 -0.22689177 0.22689177 0.22689177 1.0 -0.21702691 0.21702691 0.21702691 1.0 -0.20716205 0.20716205 0.20716205 1.0 -0.19729719 0.19729719 0.19729719 1.0 -0.18743233 0.18743233 0.18743233 1.0 -0.17756747 0.17756747 0.17756747 1.0 -0.16770261 0.16770261 0.16770261 1.0 -0.15783775 0.15783775 0.15783775 1.0 -0.14797289 0.14797289 0.14797289 1.0 -0.13810803 0.13810803 0.13810803 1.0 -0.12824317 0.12824317 0.12824317 1.0 -0.11837831 0.11837831 0.11837831 1.0 -0.10851345 0.10851345 0.10851345 1.0 -0.09864859 0.09864859 0.09864859 1.0 -0.08878373 0.08878373 0.08878373 1.0 -0.07891887 0.07891887 0.07891887 1.0 -0.06905402 0.06905402 0.06905402 1.0 -0.05918916 0.05918916 0.05918916 1.0 -0.04932430 0.04932430 0.04932430 1.0 -0.03945944 0.03945944 0.03945944 1.0 -0.02959458 0.02959458 0.02959458 1.0 -0.01972972 0.01972972 0.01972972 1.0 -0.00986486 0.00986486 0.00986486 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.01923077 1.0 0.03846154 0.03846154 -0.03846154 1.0 0.05769231 0.05769231 -0.05769231 1.0 0.07692308 0.07692308 -0.07692308 1.0 0.09615385 0.09615385 -0.09615385 1.0 0.11538462 0.11538462 -0.11538462 1.0 0.13461538 0.13461538 -0.13461538 1.0 0.15384615 0.15384615 -0.15384615 1.0 0.17307692 0.17307692 -0.17307692 1.0 0.19230769 0.19230769 -0.19230769 1.0 0.21153846 0.21153846 -0.21153846 1.0 0.23076923 0.23076923 -0.23076923 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26923077 0.26923077 -0.26923077 1.0 0.28846154 0.28846154 -0.28846154 1.0 0.30769231 0.30769231 -0.30769231 1.0 0.32692308 0.32692308 -0.32692308 1.0 0.34615385 0.34615385 -0.34615385 1.0 0.36538462 0.36538462 -0.36538462 1.0 0.38461538 0.38461538 -0.38461538 1.0 0.40384615 0.40384615 -0.40384615 1.0 0.42307692 0.42307692 -0.42307692 1.0 0.44230769 0.44230769 -0.44230769 1.0 0.46153846 0.46153846 -0.46153846 1.0 0.48076923 0.48076923 -0.48076923 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49029871 0.50970129 -0.49029871 1.0 0.48059742 0.51940258 -0.48059742 1.0 0.47089613 0.52910387 -0.47089613 1.0 0.46119484 0.53880516 -0.46119484 1.0 0.45149355 0.54850645 -0.45149355 1.0 0.44179226 0.55820774 -0.44179226 1.0 0.43209097 0.56790903 -0.43209097 1.0 0.42238968 0.57761032 -0.42238968 1.0 0.41268839 0.58731161 -0.41268839 1.0 0.40298710 0.59701290 -0.40298710 1.0 0.39328582 0.60671418 -0.39328582 1.0 0.38358453 0.61641547 -0.38358453 1.0 0.37388324 0.62611676 -0.37388324 1.0 0.36418195 0.63581805 -0.36418195 1.0 0.35448066 0.64551934 -0.35448066 1.0 0.34477937 0.65522063 -0.34477937 1.0 0.33507808 0.66492192 -0.33507808 1.0 0.32537679 0.67462321 -0.32537679 1.0 0.31567550 0.68432450 -0.31567550 1.0 0.31567550 0.68432450 -0.31567550 1.0 0.29463047 0.67203620 -0.29463047 1.0 0.27358543 0.65974790 -0.27358543 1.0 0.25254040 0.64745960 -0.25254040 1.0 0.23149537 0.63517130 -0.23149537 1.0 0.21045033 0.62288300 -0.21045033 1.0 0.18940530 0.61059470 -0.18940530 1.0 0.16836027 0.59830640 -0.16836027 1.0 0.14731523 0.58601810 -0.14731523 1.0 0.12627020 0.57372980 -0.12627020 1.0 0.10522517 0.56144150 -0.10522517 1.0 0.08418013 0.54915320 -0.08418013 1.0 0.06313510 0.53686490 -0.06313510 1.0 0.04209007 0.52457660 -0.04209007 1.0 0.02104503 0.51228830 -0.02104503 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22616556 1.0 0.28125000 0.28125000 0.20233113 1.0 0.29687500 0.29687500 0.17849669 1.0 0.31250000 0.31250000 0.15466225 1.0 0.32812500 0.32812500 0.13082781 1.0 0.34375000 0.34375000 0.10699338 1.0 0.35937500 0.35937500 0.08315894 1.0 0.37500000 0.37500000 0.05932450 1.0 0.39062500 0.39062500 0.03549006 1.0 0.40625000 0.40625000 0.01165563 1.0 0.42187500 0.42187500 -0.01217881 1.0 0.43750000 0.43750000 -0.03601325 1.0 0.45312500 0.45312500 -0.05984769 1.0 0.46875000 0.46875000 -0.08368212 1.0 0.48437500 0.48437500 -0.10751656 1.0 0.50000000 0.50000000 -0.13135100 1.0 0.50000000 0.50000000 -0.13135100 1.0 0.50000000 0.50000000 -0.14552981 1.0 0.50000000 0.50000000 -0.15970861 1.0 0.50000000 0.50000000 -0.17388742 1.0 0.50000000 0.50000000 -0.18806623 1.0 0.50000000 0.50000000 -0.20224504 1.0 0.50000000 0.50000000 -0.21642385 1.0 0.50000000 0.50000000 -0.23060265 1.0 0.50000000 0.50000000 -0.24478146 1.0 0.50000000 0.50000000 -0.25896027 1.0 0.50000000 0.50000000 -0.27313908 1.0 0.50000000 0.50000000 -0.28731788 1.0 0.50000000 0.50000000 -0.30149669 1.0 0.50000000 0.50000000 -0.31567550 1.0 0.50000000 0.50000000 -0.32985431 1.0 0.50000000 0.50000000 -0.34403311 1.0 0.50000000 0.50000000 -0.35821192 1.0 0.50000000 0.50000000 -0.37239073 1.0 0.50000000 0.50000000 -0.38656954 1.0 0.50000000 0.50000000 -0.40074835 1.0 0.50000000 0.50000000 -0.41492715 1.0 0.50000000 0.50000000 -0.42910596 1.0 0.50000000 0.50000000 -0.44328477 1.0 0.50000000 0.50000000 -0.45746358 1.0 0.50000000 0.50000000 -0.47164238 1.0 0.50000000 0.50000000 -0.48582119 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0