! Pwscf input file created with ciftopw.py ! Compound: FeCO3 &control calculation = 'bands' prefix = 'FeCO3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8722200236085840 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.6245440310254994 celldm(5) = 0.6245440310254994 celldm(6) = 0.6245440310254994 nat = 10 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 300 0.00000000 0.00000000 0.00000000 1.0 0.01190476 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.00000000 1.0 0.03571429 0.00000000 0.00000000 1.0 0.04761905 0.00000000 0.00000000 1.0 0.05952381 0.00000000 0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09523810 0.00000000 0.00000000 1.0 0.10714286 0.00000000 0.00000000 1.0 0.11904762 0.00000000 0.00000000 1.0 0.13095238 0.00000000 0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15476190 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17857143 0.00000000 0.00000000 1.0 0.19047619 0.00000000 0.00000000 1.0 0.20238095 -0.00000000 0.00000000 1.0 0.21428571 0.00000000 0.00000000 1.0 0.22619048 0.00000000 0.00000000 1.0 0.23809524 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26190476 0.00000000 0.00000000 1.0 0.27380952 0.00000000 0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.29761905 0.00000000 0.00000000 1.0 0.30952381 0.00000000 0.00000000 1.0 0.32142857 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34523810 0.00000000 0.00000000 1.0 0.35714286 0.00000000 0.00000000 1.0 0.36904762 0.00000000 0.00000000 1.0 0.38095238 0.00000000 0.00000000 1.0 0.39285714 0.00000000 0.00000000 1.0 0.40476190 -0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42857143 0.00000000 0.00000000 1.0 0.44047619 0.00000000 0.00000000 1.0 0.45238095 0.00000000 0.00000000 1.0 0.46428571 0.00000000 0.00000000 1.0 0.47619048 0.00000000 0.00000000 1.0 0.48809524 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00717137 -0.00717137 1.0 0.50000000 0.01434273 -0.01434273 1.0 0.50000000 0.02151410 -0.02151410 1.0 0.50000000 0.02868546 -0.02868546 1.0 0.50000000 0.03585683 -0.03585683 1.0 0.50000000 0.04302819 -0.04302819 1.0 0.50000000 0.05019956 -0.05019956 1.0 0.50000000 0.05737092 -0.05737092 1.0 0.50000000 0.06454229 -0.06454229 1.0 0.50000000 0.07171365 -0.07171365 1.0 0.50000000 0.07888502 -0.07888502 1.0 0.50000000 0.08605638 -0.08605638 1.0 0.50000000 0.09322775 -0.09322775 1.0 0.50000000 0.10039912 -0.10039912 1.0 0.50000000 0.10757048 -0.10757048 1.0 0.50000000 0.11474185 -0.11474185 1.0 0.50000000 0.12191321 -0.12191321 1.0 0.50000000 0.12908458 -0.12908458 1.0 0.50000000 0.13625594 -0.13625594 1.0 0.50000000 0.14342731 -0.14342731 1.0 0.50000000 0.15059867 -0.15059867 1.0 0.50000000 0.15777004 -0.15777004 1.0 0.50000000 0.16494140 -0.16494140 1.0 0.50000000 0.17211277 -0.17211277 1.0 0.50000000 0.17928413 -0.17928413 1.0 0.50000000 0.18645550 -0.18645550 1.0 0.50000000 0.19362687 -0.19362687 1.0 0.50000000 0.20079823 -0.20079823 1.0 0.50000000 0.20796960 -0.20796960 1.0 0.50000000 0.21514096 -0.21514096 1.0 0.50000000 0.22231233 -0.22231233 1.0 0.77768767 0.50000000 0.22231233 1.0 0.77056748 0.50000000 0.22943252 1.0 0.76344728 0.50000000 0.23655272 1.0 0.75632708 0.50000000 0.24367292 1.0 0.74920689 0.50000000 0.25079311 1.0 0.74208669 0.50000000 0.25791331 1.0 0.73496649 0.50000000 0.26503351 1.0 0.72784630 0.50000000 0.27215370 1.0 0.72072610 0.50000000 0.27927390 1.0 0.71360590 0.50000000 0.28639410 1.0 0.70648571 0.50000000 0.29351429 1.0 0.69936551 0.50000000 0.30063449 1.0 0.69224531 0.50000000 0.30775469 1.0 0.68512512 0.50000000 0.31487488 1.0 0.67800492 0.50000000 0.32199508 1.0 0.67088472 0.50000000 0.32911528 1.0 0.66376453 0.50000000 0.33623547 1.0 0.65664433 0.50000000 0.34335567 1.0 0.64952413 0.50000000 0.35047587 1.0 0.64240394 0.50000000 0.35759606 1.0 0.63528374 0.50000000 0.36471626 1.0 0.62816354 0.50000000 0.37183646 1.0 0.62104334 0.50000000 0.37895666 1.0 0.61392315 0.50000000 0.38607685 1.0 0.60680295 0.50000000 0.39319705 1.0 0.59968275 0.50000000 0.40031725 1.0 0.59256256 0.50000000 0.40743744 1.0 0.58544236 0.50000000 0.41455764 1.0 0.57832216 0.50000000 0.42167784 1.0 0.57120197 0.50000000 0.42879803 1.0 0.56408177 0.50000000 0.43591823 1.0 0.55696157 0.50000000 0.44303843 1.0 0.54984138 0.50000000 0.45015862 1.0 0.54272118 0.50000000 0.45727882 1.0 0.53560098 0.50000000 0.46439902 1.0 0.52848079 0.50000000 0.47151921 1.0 0.52136059 0.50000000 0.47863941 1.0 0.51424039 0.50000000 0.48575961 1.0 0.50712020 0.50000000 0.49287980 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.48571429 1.0 0.47142857 0.47142857 0.47142857 1.0 0.45714286 0.45714286 0.45714286 1.0 0.44285714 0.44285714 0.44285714 1.0 0.42857143 0.42857143 0.42857143 1.0 0.41428571 0.41428571 0.41428571 1.0 0.40000000 0.40000000 0.40000000 1.0 0.38571429 0.38571429 0.38571429 1.0 0.37142857 0.37142857 0.37142857 1.0 0.35714286 0.35714286 0.35714286 1.0 0.34285714 0.34285714 0.34285714 1.0 0.32857143 0.32857143 0.32857143 1.0 0.31428571 0.31428571 0.31428571 1.0 0.30000000 0.30000000 0.30000000 1.0 0.28571429 0.28571429 0.28571429 1.0 0.27142857 0.27142857 0.27142857 1.0 0.25714286 0.25714286 0.25714286 1.0 0.24285714 0.24285714 0.24285714 1.0 0.22857143 0.22857143 0.22857143 1.0 0.21428571 0.21428571 0.21428571 1.0 0.20000000 0.20000000 0.20000000 1.0 0.18571429 0.18571429 0.18571429 1.0 0.17142857 0.17142857 0.17142857 1.0 0.15714286 0.15714286 0.15714286 1.0 0.14285714 0.14285714 0.14285714 1.0 0.12857143 0.12857143 0.12857143 1.0 0.11428571 0.11428571 0.11428571 1.0 0.10000000 0.10000000 0.10000000 1.0 0.08571429 0.08571429 0.08571429 1.0 0.07142857 0.07142857 0.07142857 1.0 0.05714286 0.05714286 0.05714286 1.0 0.04285714 0.04285714 0.04285714 1.0 0.02857143 0.02857143 0.02857143 1.0 0.01428571 0.01428571 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00708149 0.00000000 -0.00708149 1.0 0.01416299 0.00000000 -0.01416299 1.0 0.02124448 0.00000000 -0.02124448 1.0 0.02832597 0.00000000 -0.02832597 1.0 0.03540747 0.00000000 -0.03540747 1.0 0.04248896 0.00000000 -0.04248896 1.0 0.04957045 0.00000000 -0.04957045 1.0 0.05665195 0.00000000 -0.05665195 1.0 0.06373344 0.00000000 -0.06373344 1.0 0.07081493 0.00000000 -0.07081493 1.0 0.07789643 0.00000000 -0.07789643 1.0 0.08497792 0.00000000 -0.08497792 1.0 0.09205941 0.00000000 -0.09205941 1.0 0.09914091 0.00000000 -0.09914091 1.0 0.10622240 0.00000000 -0.10622240 1.0 0.11330389 0.00000000 -0.11330389 1.0 0.12038539 0.00000000 -0.12038539 1.0 0.12746688 0.00000000 -0.12746688 1.0 0.13454837 0.00000000 -0.13454837 1.0 0.14162987 0.00000000 -0.14162987 1.0 0.14871136 0.00000000 -0.14871136 1.0 0.15579285 0.00000000 -0.15579285 1.0 0.16287435 0.00000000 -0.16287435 1.0 0.16995584 0.00000000 -0.16995584 1.0 0.17703733 0.00000000 -0.17703733 1.0 0.18411883 0.00000000 -0.18411883 1.0 0.19120032 0.00000000 -0.19120032 1.0 0.19828182 0.00000000 -0.19828182 1.0 0.20536331 0.00000000 -0.20536331 1.0 0.21244480 0.00000000 -0.21244480 1.0 0.21952630 0.00000000 -0.21952630 1.0 0.22660779 0.00000000 -0.22660779 1.0 0.23368928 0.00000000 -0.23368928 1.0 0.24077078 0.00000000 -0.24077078 1.0 0.24785227 0.00000000 -0.24785227 1.0 0.25493376 0.00000000 -0.25493376 1.0 0.26201526 0.00000000 -0.26201526 1.0 0.26909675 0.00000000 -0.26909675 1.0 0.27617824 0.00000000 -0.27617824 1.0 0.28325974 0.00000000 -0.28325974 1.0 0.29034123 0.00000000 -0.29034123 1.0 0.29742272 0.00000000 -0.29742272 1.0 0.30450422 0.00000000 -0.30450422 1.0 0.31158571 0.00000000 -0.31158571 1.0 0.31866720 0.00000000 -0.31866720 1.0 0.32574870 0.00000000 -0.32574870 1.0 0.33283019 0.00000000 -0.33283019 1.0 0.33991168 0.00000000 -0.33991168 1.0 0.34699318 0.00000000 -0.34699318 1.0 0.35407467 0.00000000 -0.35407467 1.0 0.36115616 0.00000000 -0.36115616 1.0 0.63884384 0.36115616 0.00000000 1.0 0.63190164 0.36809836 0.00000000 1.0 0.62495945 0.37504055 0.00000000 1.0 0.61801726 0.38198274 0.00000000 1.0 0.61107507 0.38892493 0.00000000 1.0 0.60413288 0.39586712 0.00000000 1.0 0.59719069 0.40280931 0.00000000 1.0 0.59024849 0.40975151 0.00000000 1.0 0.58330630 0.41669370 0.00000000 1.0 0.57636411 0.42363589 0.00000000 1.0 0.56942192 0.43057808 0.00000000 1.0 0.56247973 0.43752027 0.00000000 1.0 0.55553753 0.44446247 0.00000000 1.0 0.54859534 0.45140466 0.00000000 1.0 0.54165315 0.45834685 0.00000000 1.0 0.53471096 0.46528904 0.00000000 1.0 0.52776877 0.47223123 0.00000000 1.0 0.52082658 0.47917342 0.00000000 1.0 0.51388438 0.48611562 0.00000000 1.0 0.50694219 0.49305781 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50991742 0.50991742 0.01587945 1.0 0.51983483 0.51983483 0.03175890 1.0 0.52975225 0.52975225 0.04763836 1.0 0.53966967 0.53966967 0.06351781 1.0 0.54958708 0.54958708 0.07939726 1.0 0.55950450 0.55950450 0.09527671 1.0 0.56942192 0.56942192 0.11115616 1.0 0.57933934 0.57933934 0.12703562 1.0 0.58925675 0.58925675 0.14291507 1.0 0.59917417 0.59917417 0.15879452 1.0 0.60909159 0.60909159 0.17467397 1.0 0.61900900 0.61900900 0.19055342 1.0 0.62892642 0.62892642 0.20643287 1.0 0.63884384 0.63884384 0.22231233 1.0 0.63884384 0.63884384 0.22231233 1.0 0.63476019 0.63476019 0.23047961 1.0 0.63067655 0.63067655 0.23864690 1.0 0.62659291 0.62659291 0.24681418 1.0 0.62250927 0.62250927 0.25498146 1.0 0.61842563 0.61842563 0.26314875 1.0 0.61434198 0.61434198 0.27131603 1.0 0.61025834 0.61025834 0.27948332 1.0 0.60617470 0.60617470 0.28765060 1.0 0.60209106 0.60209106 0.29581789 1.0 0.59800741 0.59800741 0.30398517 1.0 0.59392377 0.59392377 0.31215246 1.0 0.58984013 0.58984013 0.32031974 1.0 0.58575649 0.58575649 0.32848703 1.0 0.58167285 0.58167285 0.33665431 1.0 0.57758920 0.57758920 0.34482159 1.0 0.57350556 0.57350556 0.35298888 1.0 0.56942192 0.56942192 0.36115616 1.0 0.56533828 0.56533828 0.36932345 1.0 0.56125463 0.56125463 0.37749073 1.0 0.55717099 0.55717099 0.38565802 1.0 0.55308735 0.55308735 0.39382530 1.0 0.54900371 0.54900371 0.40199259 1.0 0.54492006 0.54492006 0.41015987 1.0 0.54083642 0.54083642 0.41832715 1.0 0.53675278 0.53675278 0.42649444 1.0 0.53266914 0.53266914 0.43466172 1.0 0.52858550 0.52858550 0.44282901 1.0 0.52450185 0.52450185 0.45099629 1.0 0.52041821 0.52041821 0.45916358 1.0 0.51633457 0.51633457 0.46733086 1.0 0.51225093 0.51225093 0.47549815 1.0 0.50816728 0.50816728 0.48366543 1.0 0.50408364 0.50408364 0.49183272 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.51110751 0.01444625 0.01444625 1.0 0.52221501 0.02889249 0.02889249 1.0 0.53332252 0.04333874 0.04333874 1.0 0.54443003 0.05778499 0.05778499 1.0 0.55553753 0.07223123 0.07223123 1.0 0.56664504 0.08667748 0.08667748 1.0 0.57775255 0.10112373 0.10112373 1.0 0.58886006 0.11556997 0.11556997 1.0 0.59996756 0.13001622 0.13001622 1.0 0.61107507 0.14446247 0.14446247 1.0 0.62218258 0.15890871 0.15890871 1.0 0.63329008 0.17335496 0.17335496 1.0 0.64439759 0.18780120 0.18780120 1.0 0.65550510 0.20224745 0.20224745 1.0 0.66661260 0.21669370 0.21669370 1.0 0.67772011 0.23113994 0.23113994 1.0 0.68882762 0.24558619 0.24558619 1.0 0.69993512 0.26003244 0.26003244 1.0 0.71104263 0.27447868 0.27447868 1.0 0.72215014 0.28892493 0.28892493 1.0 0.73325765 0.30337118 0.30337118 1.0 0.74436515 0.31781742 0.31781742 1.0 0.75547266 0.33226367 0.33226367 1.0 0.76658017 0.34670992 0.34670992 1.0 0.77768767 0.36115616 0.36115616 1.0