! Pwscf input file created with ciftopw.py ! Compound: Fe(CO)5 &control calculation = 'bands' prefix = 'FexCOx5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.7945788704378334 celldm(2) = 1.0000000000000000 celldm(3) = 1.3706318398989157 celldm(4) = 0.2614798833169122 celldm(5) = 0.2614798833169122 celldm(6) = 0.4956482757529963 nat = 22 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.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 235 0.00000000 0.00000000 0.00000000 1.0 0.01724138 0.01724138 0.00000000 1.0 0.03448276 0.03448276 0.00000000 1.0 0.05172414 0.05172414 0.00000000 1.0 0.06896552 0.06896552 0.00000000 1.0 0.08620690 0.08620690 0.00000000 1.0 0.10344828 0.10344828 0.00000000 1.0 0.12068966 0.12068966 0.00000000 1.0 0.13793103 0.13793103 0.00000000 1.0 0.15517241 0.15517241 0.00000000 1.0 0.17241379 0.17241379 0.00000000 1.0 0.18965517 0.18965517 0.00000000 1.0 0.20689655 0.20689655 0.00000000 1.0 0.22413793 0.22413793 0.00000000 1.0 0.24137931 0.24137931 0.00000000 1.0 0.25862069 0.25862069 0.00000000 1.0 0.27586207 0.27586207 0.00000000 1.0 0.29310345 0.29310345 0.00000000 1.0 0.31034483 0.31034483 0.00000000 1.0 0.32758621 0.32758621 0.00000000 1.0 0.34482759 0.34482759 0.00000000 1.0 0.36206897 0.36206897 0.00000000 1.0 0.37931034 0.37931034 0.00000000 1.0 0.39655172 0.39655172 0.00000000 1.0 0.41379310 0.41379310 0.00000000 1.0 0.43103448 0.43103448 0.00000000 1.0 0.44827586 0.44827586 0.00000000 1.0 0.46551724 0.46551724 0.00000000 1.0 0.48275862 0.48275862 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50546713 0.50546713 0.02865775 1.0 0.51093426 0.51093426 0.05731549 1.0 0.51640139 0.51640139 0.08597324 1.0 0.52186852 0.52186852 0.11463098 1.0 0.52733566 0.52733566 0.14328873 1.0 0.53280279 0.53280279 0.17194647 1.0 0.53826992 0.53826992 0.20060422 1.0 0.54373705 0.54373705 0.22926196 1.0 0.54920418 0.54920418 0.25791971 1.0 0.55467131 0.55467131 0.28657746 1.0 0.55467131 0.55467131 0.28657746 1.0 0.54920418 0.54920418 0.30791971 1.0 0.54373705 0.54373705 0.32926196 1.0 0.53826992 0.53826992 0.35060422 1.0 0.53280279 0.53280279 0.37194647 1.0 0.52733566 0.52733566 0.39328873 1.0 0.52186852 0.52186852 0.41463098 1.0 0.51640139 0.51640139 0.43597324 1.0 0.51093426 0.51093426 0.45731549 1.0 0.50546713 0.50546713 0.47865775 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51070088 0.48929912 0.50000000 1.0 0.52140177 0.47859823 0.50000000 1.0 0.53210265 0.46789735 0.50000000 1.0 0.54280353 0.45719647 0.50000000 1.0 0.55350442 0.44649558 0.50000000 1.0 0.56420530 0.43579470 0.50000000 1.0 0.57490619 0.42509381 0.50000000 1.0 0.58560707 0.41439293 0.50000000 1.0 0.59630795 0.40369205 0.50000000 1.0 0.60700884 0.39299116 0.50000000 1.0 0.61770972 0.38229028 0.50000000 1.0 0.62841060 0.37158940 0.50000000 1.0 0.63911149 0.36088851 0.50000000 1.0 0.64981237 0.35018763 0.50000000 1.0 0.66051325 0.33948675 0.50000000 1.0 0.67121414 0.32878586 0.50000000 1.0 0.68191502 0.31808498 0.50000000 1.0 0.69261590 0.30738410 0.50000000 1.0 0.30738410 -0.30738410 0.50000000 1.0 0.29678464 -0.29678464 0.50000000 1.0 0.28618519 -0.28618519 0.50000000 1.0 0.27558574 -0.27558574 0.50000000 1.0 0.26498629 -0.26498629 0.50000000 1.0 0.25438684 -0.25438684 0.50000000 1.0 0.24378739 -0.24378739 0.50000000 1.0 0.23318793 -0.23318793 0.50000000 1.0 0.22258848 -0.22258848 0.50000000 1.0 0.21198903 -0.21198903 0.50000000 1.0 0.20138958 -0.20138958 0.50000000 1.0 0.19079013 -0.19079013 0.50000000 1.0 0.18019068 -0.18019068 0.50000000 1.0 0.16959123 -0.16959123 0.50000000 1.0 0.15899177 -0.15899177 0.50000000 1.0 0.14839232 -0.14839232 0.50000000 1.0 0.13779287 -0.13779287 0.50000000 1.0 0.12719342 -0.12719342 0.50000000 1.0 0.11659397 -0.11659397 0.50000000 1.0 0.10599452 -0.10599452 0.50000000 1.0 0.09539506 -0.09539506 0.50000000 1.0 0.08479561 -0.08479561 0.50000000 1.0 0.07419616 -0.07419616 0.50000000 1.0 0.06359671 -0.06359671 0.50000000 1.0 0.05299726 -0.05299726 0.50000000 1.0 0.04239781 -0.04239781 0.50000000 1.0 0.03179835 -0.03179835 0.50000000 1.0 0.02119890 -0.02119890 0.50000000 1.0 0.01059945 -0.01059945 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01855536 0.01855536 0.50889261 1.0 0.03711072 0.03711072 0.51778521 1.0 0.05566609 0.05566609 0.52667782 1.0 0.07422145 0.07422145 0.53557042 1.0 0.09277681 0.09277681 0.54446303 1.0 0.11133217 0.11133217 0.55335564 1.0 0.12988753 0.12988753 0.56224824 1.0 0.14844290 0.14844290 0.57114085 1.0 0.16699826 0.16699826 0.58003345 1.0 0.18555362 0.18555362 0.58892606 1.0 0.20410898 0.20410898 0.59781867 1.0 0.22266434 0.22266434 0.60671127 1.0 0.24121971 0.24121971 0.61560388 1.0 0.25977507 0.25977507 0.62449648 1.0 0.27833043 0.27833043 0.63338909 1.0 0.29688579 0.29688579 0.64228170 1.0 0.31544115 0.31544115 0.65117430 1.0 0.33399652 0.33399652 0.66006691 1.0 0.35255188 0.35255188 0.66895951 1.0 0.37110724 0.37110724 0.67785212 1.0 0.38966260 0.38966260 0.68674473 1.0 0.40821796 0.40821796 0.69563733 1.0 0.42677333 0.42677333 0.70452994 1.0 0.44532869 0.44532869 0.71342254 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51048090 0.48951910 0.00000000 1.0 0.52096181 0.47903819 0.00000000 1.0 0.53144271 0.46855729 0.00000000 1.0 0.54192362 0.45807638 0.00000000 1.0 0.55240452 0.44759548 0.00000000 1.0 0.56288543 0.43711457 0.00000000 1.0 0.57336633 0.42663367 0.00000000 1.0 0.58384724 0.41615276 0.00000000 1.0 0.59432814 0.40567186 0.00000000 1.0 0.60480904 0.39519096 0.00000000 1.0 0.61528995 0.38471005 0.00000000 1.0 0.62577085 0.37422915 0.00000000 1.0 0.63625176 0.36374824 0.00000000 1.0 0.64673266 0.35326734 0.00000000 1.0 0.65721357 0.34278643 0.00000000 1.0 0.34278643 -0.34278643 0.00000000 1.0 0.33207436 -0.33207436 0.00000000 1.0 0.32136228 -0.32136228 0.00000000 1.0 0.31065021 -0.31065021 0.00000000 1.0 0.29993813 -0.29993813 0.00000000 1.0 0.28922605 -0.28922605 0.00000000 1.0 0.27851398 -0.27851398 0.00000000 1.0 0.26780190 -0.26780190 0.00000000 1.0 0.25708982 -0.25708982 0.00000000 1.0 0.24637775 -0.24637775 0.00000000 1.0 0.23566567 -0.23566567 0.00000000 1.0 0.22495360 -0.22495360 0.00000000 1.0 0.21424152 -0.21424152 0.00000000 1.0 0.20352944 -0.20352944 0.00000000 1.0 0.19281737 -0.19281737 0.00000000 1.0 0.18210529 -0.18210529 0.00000000 1.0 0.17139322 -0.17139322 0.00000000 1.0 0.16068114 -0.16068114 0.00000000 1.0 0.14996906 -0.14996906 0.00000000 1.0 0.13925699 -0.13925699 0.00000000 1.0 0.12854491 -0.12854491 0.00000000 1.0 0.11783284 -0.11783284 0.00000000 1.0 0.10712076 -0.10712076 0.00000000 1.0 0.09640868 -0.09640868 0.00000000 1.0 0.08569661 -0.08569661 0.00000000 1.0 0.07498453 -0.07498453 0.00000000 1.0 0.06427246 -0.06427246 0.00000000 1.0 0.05356038 -0.05356038 0.00000000 1.0 0.04284830 -0.04284830 0.00000000 1.0 0.03213623 -0.03213623 0.00000000 1.0 0.02142415 -0.02142415 0.00000000 1.0 0.01071208 -0.01071208 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.05357143 0.00000000 0.00000000 1.0 0.07142857 -0.00000000 0.00000000 1.0 0.08928571 -0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.14285714 -0.00000000 0.00000000 1.0 0.16071429 0.00000000 0.00000000 1.0 0.17857143 -0.00000000 0.00000000 1.0 0.19642857 0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.23214286 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26785714 0.00000000 0.00000000 1.0 0.28571429 -0.00000000 0.00000000 1.0 0.30357143 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33928571 0.00000000 0.00000000 1.0 0.35714286 -0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.41071429 -0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44642857 0.00000000 -0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.48214286 -0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 0.00000000 0.48333333 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 0.00000000 0.43333333 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38333333 0.00000000 0.38333333 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31666667 0.00000000 0.31666667 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 -0.00000000 0.23333333 1.0 0.21666667 0.00000000 0.21666667 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18333333 0.00000000 0.18333333 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13333333 -0.00000000 0.13333333 1.0 0.11666667 0.00000000 0.11666667 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08333333 0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03333333 0.00000000 0.03333333 1.0 0.01666667 -0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0