! Pwscf input file created with ciftopw.py ! Compound: ScIO &control calculation = 'bands' prefix = 'ScIO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6277579084344289 celldm(2) = 1.0000000000000000 celldm(3) = 0.7328515117943859 celldm(4) = 0.0600371836059838 celldm(5) = 0.0600371836059838 celldm(6) = 0.9232910374528707 nat = 12 ntyp = 3 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 320 0.00000000 0.00000000 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.08823529 0.08823529 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.14705882 0.14705882 0.00000000 1.0 0.17647059 0.17647059 0.00000000 1.0 0.20588235 0.20588235 0.00000000 1.0 0.23529412 0.23529412 0.00000000 1.0 0.26470588 0.26470588 0.00000000 1.0 0.29411765 0.29411765 0.00000000 1.0 0.32352941 0.32352941 0.00000000 1.0 0.35294118 0.35294118 0.00000000 1.0 0.38235294 0.38235294 -0.00000000 1.0 0.41176471 0.41176471 0.00000000 1.0 0.44117647 0.44117647 -0.00000000 1.0 0.47058824 0.47058824 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50186830 0.50186830 0.02280564 1.0 0.50373660 0.50373660 0.04561129 1.0 0.50560490 0.50560490 0.06841693 1.0 0.50747320 0.50747320 0.09122257 1.0 0.50934150 0.50934150 0.11402822 1.0 0.51120980 0.51120980 0.13683386 1.0 0.51307810 0.51307810 0.15963950 1.0 0.51494640 0.51494640 0.18244514 1.0 0.51681470 0.51681470 0.20525079 1.0 0.51868300 0.51868300 0.22805643 1.0 0.52055130 0.52055130 0.25086207 1.0 0.52241960 0.52241960 0.27366772 1.0 0.52428790 0.52428790 0.29647336 1.0 0.52615620 0.52615620 0.31927900 1.0 0.52802450 0.52802450 0.34208465 1.0 0.52989280 0.52989280 0.36489029 1.0 0.53176110 0.53176110 0.38769593 1.0 0.53362940 0.53362940 0.41050157 1.0 0.53549770 0.53549770 0.43330722 1.0 0.53736600 0.53736600 0.45611286 1.0 0.53923430 0.53923430 0.47891850 1.0 0.53923430 0.53923430 0.47891850 1.0 0.51961715 0.51961715 0.48945925 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50604078 0.49395922 0.50000000 1.0 0.51208156 0.48791844 0.50000000 1.0 0.51812235 0.48187765 0.50000000 1.0 0.52416313 0.47583687 0.50000000 1.0 0.53020391 0.46979609 0.50000000 1.0 0.53624469 0.46375531 0.50000000 1.0 0.54228548 0.45771452 0.50000000 1.0 0.54832626 0.45167374 0.50000000 1.0 0.55436704 0.44563296 0.50000000 1.0 0.56040782 0.43959218 0.50000000 1.0 0.56644860 0.43355140 0.50000000 1.0 0.57248939 0.42751061 0.50000000 1.0 0.57853017 0.42146983 0.50000000 1.0 0.58457095 0.41542905 0.50000000 1.0 0.59061173 0.40938827 0.50000000 1.0 0.59665252 0.40334748 0.50000000 1.0 0.60269330 0.39730670 0.50000000 1.0 0.60873408 0.39126592 0.50000000 1.0 0.61477486 0.38522514 0.50000000 1.0 0.62081564 0.37918436 0.50000000 1.0 0.62685643 0.37314357 0.50000000 1.0 0.63289721 0.36710279 0.50000000 1.0 0.63893799 0.36106201 0.50000000 1.0 0.64497877 0.35502123 0.50000000 1.0 0.65101956 0.34898044 0.50000000 1.0 0.65706034 0.34293966 0.50000000 1.0 0.66310112 0.33689888 0.50000000 1.0 0.66914190 0.33085810 0.50000000 1.0 0.67518268 0.32481732 0.50000000 1.0 0.68122347 0.31877653 0.50000000 1.0 0.68726425 0.31273575 0.50000000 1.0 0.69330503 0.30669497 0.50000000 1.0 0.69934581 0.30065419 0.50000000 1.0 0.70538660 0.29461340 0.50000000 1.0 0.71142738 0.28857262 0.50000000 1.0 0.71746816 0.28253184 0.50000000 1.0 0.72350894 0.27649106 0.50000000 1.0 0.72954972 0.27045028 0.50000000 1.0 0.73559051 0.26440949 0.50000000 1.0 0.74163129 0.25836871 0.50000000 1.0 0.25836871 -0.25836871 0.50000000 1.0 0.25236014 -0.25236014 0.50000000 1.0 0.24635156 -0.24635156 0.50000000 1.0 0.24034299 -0.24034299 0.50000000 1.0 0.23433441 -0.23433441 0.50000000 1.0 0.22832584 -0.22832584 0.50000000 1.0 0.22231726 -0.22231726 0.50000000 1.0 0.21630869 -0.21630869 0.50000000 1.0 0.21030011 -0.21030011 0.50000000 1.0 0.20429154 -0.20429154 0.50000000 1.0 0.19828296 -0.19828296 0.50000000 1.0 0.19227439 -0.19227439 0.50000000 1.0 0.18626581 -0.18626581 0.50000000 1.0 0.18025724 -0.18025724 0.50000000 1.0 0.17424867 -0.17424867 0.50000000 1.0 0.16824009 -0.16824009 0.50000000 1.0 0.16223152 -0.16223152 0.50000000 1.0 0.15622294 -0.15622294 0.50000000 1.0 0.15021437 -0.15021437 0.50000000 1.0 0.14420579 -0.14420579 0.50000000 1.0 0.13819722 -0.13819722 0.50000000 1.0 0.13218864 -0.13218864 0.50000000 1.0 0.12618007 -0.12618007 0.50000000 1.0 0.12017149 -0.12017149 0.50000000 1.0 0.11416292 -0.11416292 0.50000000 1.0 0.10815434 -0.10815434 0.50000000 1.0 0.10214577 -0.10214577 0.50000000 1.0 0.09613719 -0.09613719 0.50000000 1.0 0.09012862 -0.09012862 0.50000000 1.0 0.08412005 -0.08412005 0.50000000 1.0 0.07811147 -0.07811147 0.50000000 1.0 0.07210290 -0.07210290 0.50000000 1.0 0.06609432 -0.06609432 0.50000000 1.0 0.06008575 -0.06008575 0.50000000 1.0 0.05407717 -0.05407717 0.50000000 1.0 0.04806860 -0.04806860 0.50000000 1.0 0.04206002 -0.04206002 0.50000000 1.0 0.03605145 -0.03605145 0.50000000 1.0 0.03004287 -0.03004287 0.50000000 1.0 0.02403430 -0.02403430 0.50000000 1.0 0.01802572 -0.01802572 0.50000000 1.0 0.01201715 -0.01201715 0.50000000 1.0 0.00600857 -0.00600857 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03071771 0.03071771 0.50140543 1.0 0.06143543 0.06143543 0.50281087 1.0 0.09215314 0.09215314 0.50421630 1.0 0.12287085 0.12287085 0.50562173 1.0 0.15358857 0.15358857 0.50702717 1.0 0.18430628 0.18430628 0.50843260 1.0 0.21502399 0.21502399 0.50983803 1.0 0.24574171 0.24574171 0.51124346 1.0 0.27645942 0.27645942 0.51264890 1.0 0.30717713 0.30717713 0.51405433 1.0 0.33789484 0.33789484 0.51545976 1.0 0.36861256 0.36861256 0.51686520 1.0 0.39933027 0.39933027 0.51827063 1.0 0.43004798 0.43004798 0.51967606 1.0 0.46076570 0.46076570 0.52108150 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50599979 0.49400021 0.00000000 1.0 0.51199957 0.48800043 0.00000000 1.0 0.51799936 0.48200064 0.00000000 1.0 0.52399914 0.47600086 0.00000000 1.0 0.52999893 0.47000107 0.00000000 1.0 0.53599871 0.46400129 0.00000000 1.0 0.54199850 0.45800150 0.00000000 1.0 0.54799829 0.45200171 0.00000000 1.0 0.55399807 0.44600193 0.00000000 1.0 0.55999786 0.44000214 0.00000000 1.0 0.56599764 0.43400236 0.00000000 1.0 0.57199743 0.42800257 0.00000000 1.0 0.57799721 0.42200279 0.00000000 1.0 0.58399700 0.41600300 0.00000000 1.0 0.58999679 0.41000321 0.00000000 1.0 0.59599657 0.40400343 0.00000000 1.0 0.60199636 0.39800364 0.00000000 1.0 0.60799614 0.39200386 0.00000000 1.0 0.61399593 0.38600407 0.00000000 1.0 0.61999572 0.38000428 0.00000000 1.0 0.62599550 0.37400450 0.00000000 1.0 0.63199529 0.36800471 0.00000000 1.0 0.63799507 0.36200493 0.00000000 1.0 0.64399486 0.35600514 0.00000000 1.0 0.64999464 0.35000536 0.00000000 1.0 0.65599443 0.34400557 0.00000000 1.0 0.66199422 0.33800578 0.00000000 1.0 0.66799400 0.33200600 0.00000000 1.0 0.67399379 0.32600621 0.00000000 1.0 0.67999357 0.32000643 0.00000000 1.0 0.68599336 0.31400664 0.00000000 1.0 0.69199314 0.30800686 0.00000000 1.0 0.69799293 0.30200707 0.00000000 1.0 0.70399272 0.29600728 0.00000000 1.0 0.70999250 0.29000750 0.00000000 1.0 0.71599229 0.28400771 0.00000000 1.0 0.72199207 0.27800793 0.00000000 1.0 0.72799186 0.27200814 0.00000000 1.0 0.73399164 0.26600836 0.00000000 1.0 0.73999143 0.26000857 0.00000000 1.0 0.26000857 -0.26000857 -0.00000000 1.0 0.25396186 -0.25396186 -0.00000000 1.0 0.24791515 -0.24791515 -0.00000000 1.0 0.24186844 -0.24186844 -0.00000000 1.0 0.23582173 -0.23582173 -0.00000000 1.0 0.22977501 -0.22977501 -0.00000000 1.0 0.22372830 -0.22372830 -0.00000000 1.0 0.21768159 -0.21768159 -0.00000000 1.0 0.21163488 -0.21163488 -0.00000000 1.0 0.20558817 -0.20558817 -0.00000000 1.0 0.19954146 -0.19954146 -0.00000000 1.0 0.19349475 -0.19349475 -0.00000000 1.0 0.18744804 -0.18744804 -0.00000000 1.0 0.18140133 -0.18140133 -0.00000000 1.0 0.17535462 -0.17535462 -0.00000000 1.0 0.16930791 -0.16930791 -0.00000000 1.0 0.16326119 -0.16326119 -0.00000000 1.0 0.15721448 -0.15721448 -0.00000000 1.0 0.15116777 -0.15116777 -0.00000000 1.0 0.14512106 -0.14512106 -0.00000000 1.0 0.13907435 -0.13907435 -0.00000000 1.0 0.13302764 -0.13302764 -0.00000000 1.0 0.12698093 -0.12698093 -0.00000000 1.0 0.12093422 -0.12093422 -0.00000000 1.0 0.11488751 -0.11488751 -0.00000000 1.0 0.10884080 -0.10884080 -0.00000000 1.0 0.10279409 -0.10279409 -0.00000000 1.0 0.09674737 -0.09674737 -0.00000000 1.0 0.09070066 -0.09070066 -0.00000000 1.0 0.08465395 -0.08465395 -0.00000000 1.0 0.07860724 -0.07860724 -0.00000000 1.0 0.07256053 -0.07256053 -0.00000000 1.0 0.06651382 -0.06651382 -0.00000000 1.0 0.06046711 -0.06046711 -0.00000000 1.0 0.05442040 -0.05442040 -0.00000000 1.0 0.04837369 -0.04837369 -0.00000000 1.0 0.04232698 -0.04232698 -0.00000000 1.0 0.03628027 -0.03628027 -0.00000000 1.0 0.03023355 -0.03023355 -0.00000000 1.0 0.02418684 -0.02418684 -0.00000000 1.0 0.01814013 -0.01814013 -0.00000000 1.0 0.01209342 -0.01209342 -0.00000000 1.0 0.00604671 -0.00604671 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 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 0.50000000 1.0 0.48936170 0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 0.00000000 0.39361702 1.0 0.38297872 0.00000000 0.38297872 1.0 0.37234043 -0.00000000 0.37234043 1.0 0.36170213 0.00000000 0.36170213 1.0 0.35106383 0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 0.00000000 0.32978723 1.0 0.31914894 0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 0.00000000 0.20212766 1.0 0.19148936 -0.00000000 0.19148936 1.0 0.18085106 0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 0.00000000 0.13829787 1.0 0.12765957 -0.00000000 0.12765957 1.0 0.11702128 -0.00000000 0.11702128 1.0 0.10638298 -0.00000000 0.10638298 1.0 0.09574468 0.00000000 0.09574468 1.0 0.08510638 0.00000000 0.08510638 1.0 0.07446809 -0.00000000 0.07446809 1.0 0.06382979 -0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 -0.00000000 0.04255319 1.0 0.03191489 0.00000000 0.03191489 1.0 0.02127660 0.00000000 0.02127660 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0