! Pwscf input file created with pymatgen.py ! Compound: SiH8 &control calculation = 'bands' prefix = 'SiH8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4901355620097103 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.4942155827565173 celldm(5) = -0.4942155827565173 celldm(6) = -0.0115688344869652 nat = 9 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 222.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 376 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01000000 1.0 -0.00000000 0.00000000 0.02000000 1.0 -0.00000000 0.00000000 0.03000000 1.0 -0.00000000 0.00000000 0.04000000 1.0 0.00000000 -0.00000000 0.05000000 1.0 -0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.07000000 1.0 -0.00000000 0.00000000 0.08000000 1.0 0.00000000 -0.00000000 0.09000000 1.0 0.00000000 -0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11000000 1.0 -0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.13000000 1.0 0.00000000 0.00000000 0.14000000 1.0 -0.00000000 0.00000000 0.15000000 1.0 -0.00000000 0.00000000 0.16000000 1.0 -0.00000000 0.00000000 0.17000000 1.0 0.00000000 -0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.19000000 1.0 0.00000000 -0.00000000 0.20000000 1.0 0.00000000 -0.00000000 0.21000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.23000000 1.0 -0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.27000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.29000000 1.0 -0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31000000 1.0 -0.00000000 0.00000000 0.32000000 1.0 0.00000000 -0.00000000 0.33000000 1.0 -0.00000000 0.00000000 0.34000000 1.0 0.00000000 -0.00000000 0.35000000 1.0 0.00000000 -0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.37000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.39000000 1.0 0.00000000 -0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41000000 1.0 0.00000000 -0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.43000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.47000000 1.0 -0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.49000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00984047 0.00984047 0.50000000 1.0 -0.01968093 0.01968093 0.50000000 1.0 -0.02952140 0.02952140 0.50000000 1.0 -0.03936186 0.03936186 0.50000000 1.0 -0.04920233 0.04920233 0.50000000 1.0 -0.05904280 0.05904280 0.50000000 1.0 -0.06888326 0.06888326 0.50000000 1.0 -0.07872373 0.07872373 0.50000000 1.0 -0.08856420 0.08856420 0.50000000 1.0 -0.09840466 0.09840466 0.50000000 1.0 -0.10824513 0.10824513 0.50000000 1.0 -0.11808559 0.11808559 0.50000000 1.0 -0.12792606 0.12792606 0.50000000 1.0 -0.13776653 0.13776653 0.50000000 1.0 -0.14760699 0.14760699 0.50000000 1.0 -0.15744746 0.15744746 0.50000000 1.0 -0.16728792 0.16728792 0.50000000 1.0 -0.17712839 0.17712839 0.50000000 1.0 -0.18696886 0.18696886 0.50000000 1.0 -0.19680932 0.19680932 0.50000000 1.0 -0.20664979 0.20664979 0.50000000 1.0 -0.21649025 0.21649025 0.50000000 1.0 -0.22633072 0.22633072 0.50000000 1.0 -0.23617119 0.23617119 0.50000000 1.0 -0.24601165 0.24601165 0.50000000 1.0 -0.25585212 0.25585212 0.50000000 1.0 -0.25585212 0.25585212 0.50000000 1.0 -0.26303294 0.26303294 0.49281918 1.0 -0.27021376 0.27021376 0.48563836 1.0 -0.27739458 0.27739458 0.47845754 1.0 -0.28457540 0.28457540 0.47127672 1.0 -0.29175622 0.29175622 0.46409590 1.0 -0.29893704 0.29893704 0.45691508 1.0 -0.30611786 0.30611786 0.44973426 1.0 -0.31329868 0.31329868 0.44255344 1.0 -0.32047950 0.32047950 0.43537262 1.0 -0.32766032 0.32766032 0.42819180 1.0 -0.33484114 0.33484114 0.42101098 1.0 -0.34202196 0.34202196 0.41383016 1.0 -0.34920278 0.34920278 0.40664934 1.0 -0.35638360 0.35638360 0.39946852 1.0 -0.36356442 0.36356442 0.39228770 1.0 -0.37074524 0.37074524 0.38510688 1.0 -0.37792606 0.37792606 0.37792606 1.0 -0.37792606 0.37792606 0.37792606 1.0 -0.37079538 0.37079538 0.37079538 1.0 -0.36366470 0.36366470 0.36366470 1.0 -0.35653402 0.35653402 0.35653402 1.0 -0.34940334 0.34940334 0.34940334 1.0 -0.34227266 0.34227266 0.34227266 1.0 -0.33514198 0.33514198 0.33514198 1.0 -0.32801130 0.32801130 0.32801130 1.0 -0.32088062 0.32088062 0.32088062 1.0 -0.31374994 0.31374994 0.31374994 1.0 -0.30661926 0.30661926 0.30661926 1.0 -0.29948858 0.29948858 0.29948858 1.0 -0.29235790 0.29235790 0.29235790 1.0 -0.28522721 0.28522721 0.28522721 1.0 -0.27809653 0.27809653 0.27809653 1.0 -0.27096585 0.27096585 0.27096585 1.0 -0.26383517 0.26383517 0.26383517 1.0 -0.25670449 0.25670449 0.25670449 1.0 -0.24957381 0.24957381 0.24957381 1.0 -0.24244313 0.24244313 0.24244313 1.0 -0.23531245 0.23531245 0.23531245 1.0 -0.22818177 0.22818177 0.22818177 1.0 -0.22105109 0.22105109 0.22105109 1.0 -0.21392041 0.21392041 0.21392041 1.0 -0.20678973 0.20678973 0.20678973 1.0 -0.19965905 0.19965905 0.19965905 1.0 -0.19252837 0.19252837 0.19252837 1.0 -0.18539769 0.18539769 0.18539769 1.0 -0.17826701 0.17826701 0.17826701 1.0 -0.17113633 0.17113633 0.17113633 1.0 -0.16400565 0.16400565 0.16400565 1.0 -0.15687497 0.15687497 0.15687497 1.0 -0.14974429 0.14974429 0.14974429 1.0 -0.14261361 0.14261361 0.14261361 1.0 -0.13548293 0.13548293 0.13548293 1.0 -0.12835225 0.12835225 0.12835225 1.0 -0.12122157 0.12122157 0.12122157 1.0 -0.11409089 0.11409089 0.11409089 1.0 -0.10696021 0.10696021 0.10696021 1.0 -0.09982953 0.09982953 0.09982953 1.0 -0.09269884 0.09269884 0.09269884 1.0 -0.08556816 0.08556816 0.08556816 1.0 -0.07843748 0.07843748 0.07843748 1.0 -0.07130680 0.07130680 0.07130680 1.0 -0.06417612 0.06417612 0.06417612 1.0 -0.05704544 0.05704544 0.05704544 1.0 -0.04991476 0.04991476 0.04991476 1.0 -0.04278408 0.04278408 0.04278408 1.0 -0.03565340 0.03565340 0.03565340 1.0 -0.02852272 0.02852272 0.02852272 1.0 -0.02139204 0.02139204 0.02139204 1.0 -0.01426136 0.01426136 0.01426136 1.0 -0.00713068 0.00713068 0.00713068 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01000000 0.01000000 -0.01000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.03000000 0.03000000 -0.03000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.07000000 0.07000000 -0.07000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.09000000 0.09000000 -0.09000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.11000000 0.11000000 -0.11000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.13000000 0.13000000 -0.13000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.17000000 0.17000000 -0.17000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.19000000 0.19000000 -0.19000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.21000000 0.21000000 -0.21000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.23000000 0.23000000 -0.23000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.27000000 0.27000000 -0.27000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.29000000 0.29000000 -0.29000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.31000000 0.31000000 -0.31000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.33000000 0.33000000 -0.33000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.37000000 0.37000000 -0.37000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.39000000 0.39000000 -0.39000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.41000000 0.41000000 -0.41000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.43000000 0.43000000 -0.43000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.47000000 0.47000000 -0.47000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.49000000 0.49000000 -0.49000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49281918 0.50718082 -0.49281918 1.0 0.48563836 0.51436164 -0.48563836 1.0 0.47845754 0.52154246 -0.47845754 1.0 0.47127672 0.52872328 -0.47127672 1.0 0.46409590 0.53590410 -0.46409590 1.0 0.45691508 0.54308492 -0.45691508 1.0 0.44973426 0.55026574 -0.44973426 1.0 0.44255344 0.55744656 -0.44255344 1.0 0.43537262 0.56462738 -0.43537262 1.0 0.42819180 0.57180820 -0.42819180 1.0 0.42101098 0.57898902 -0.42101098 1.0 0.41383016 0.58616984 -0.41383016 1.0 0.40664934 0.59335066 -0.40664934 1.0 0.39946852 0.60053148 -0.39946852 1.0 0.39228770 0.60771230 -0.39228770 1.0 0.38510688 0.61489312 -0.38510688 1.0 0.37792606 0.62207394 -0.37792606 1.0 0.37792606 0.62207394 -0.37792606 1.0 0.36573490 0.61813607 -0.36573490 1.0 0.35354373 0.61419820 -0.35354373 1.0 0.34135257 0.61026033 -0.34135257 1.0 0.32916141 0.60632246 -0.32916141 1.0 0.31697024 0.60238460 -0.31697024 1.0 0.30477908 0.59844673 -0.30477908 1.0 0.29258792 0.59450886 -0.29258792 1.0 0.28039675 0.59057099 -0.28039675 1.0 0.26820559 0.58663312 -0.26820559 1.0 0.25601443 0.58269525 -0.25601443 1.0 0.24382326 0.57875738 -0.24382326 1.0 0.23163210 0.57481951 -0.23163210 1.0 0.21944094 0.57088164 -0.21944094 1.0 0.20724977 0.56694377 -0.20724977 1.0 0.19505861 0.56300590 -0.19505861 1.0 0.18286745 0.55906804 -0.18286745 1.0 0.17067629 0.55513017 -0.17067629 1.0 0.15848512 0.55119230 -0.15848512 1.0 0.14629396 0.54725443 -0.14629396 1.0 0.13410280 0.54331656 -0.13410280 1.0 0.12191163 0.53937869 -0.12191163 1.0 0.10972047 0.53544082 -0.10972047 1.0 0.09752931 0.53150295 -0.09752931 1.0 0.08533814 0.52756508 -0.08533814 1.0 0.07314698 0.52362721 -0.07314698 1.0 0.06095582 0.51968935 -0.06095582 1.0 0.04876465 0.51575148 -0.04876465 1.0 0.03657349 0.51181361 -0.03657349 1.0 0.02438233 0.50787574 -0.02438233 1.0 0.01219116 0.50393787 -0.01219116 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00714286 0.49285714 0.00714286 1.0 0.01428571 0.48571429 0.01428571 1.0 0.02142857 0.47857143 0.02142857 1.0 0.02857143 0.47142857 0.02857143 1.0 0.03571429 0.46428571 0.03571429 1.0 0.04285714 0.45714286 0.04285714 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05714286 0.44285714 0.05714286 1.0 0.06428571 0.43571429 0.06428571 1.0 0.07142857 0.42857143 0.07142857 1.0 0.07857143 0.42142857 0.07857143 1.0 0.08571429 0.41428571 0.08571429 1.0 0.09285714 0.40714286 0.09285714 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10714286 0.39285714 0.10714286 1.0 0.11428571 0.38571429 0.11428571 1.0 0.12142857 0.37857143 0.12142857 1.0 0.12857143 0.37142857 0.12857143 1.0 0.13571429 0.36428571 0.13571429 1.0 0.14285714 0.35714286 0.14285714 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15714286 0.34285714 0.15714286 1.0 0.16428571 0.33571429 0.16428571 1.0 0.17142857 0.32857143 0.17142857 1.0 0.17857143 0.32142857 0.17857143 1.0 0.18571429 0.31428571 0.18571429 1.0 0.19285714 0.30714286 0.19285714 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20714286 0.29285714 0.20714286 1.0 0.21428571 0.28571429 0.21428571 1.0 0.22142857 0.27857143 0.22142857 1.0 0.22857143 0.27142857 0.22857143 1.0 0.23571429 0.26428571 0.23571429 1.0 0.24285714 0.25714286 0.24285714 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25694444 0.25694444 0.23594855 1.0 0.26388889 0.26388889 0.22189710 1.0 0.27083333 0.27083333 0.20784566 1.0 0.27777778 0.27777778 0.19379421 1.0 0.28472222 0.28472222 0.17974276 1.0 0.29166667 0.29166667 0.16569131 1.0 0.29861111 0.29861111 0.15163987 1.0 0.30555556 0.30555556 0.13758842 1.0 0.31250000 0.31250000 0.12353697 1.0 0.31944444 0.31944444 0.10948552 1.0 0.32638889 0.32638889 0.09543407 1.0 0.33333333 0.33333333 0.08138263 1.0 0.34027778 0.34027778 0.06733118 1.0 0.34722222 0.34722222 0.05327973 1.0 0.35416667 0.35416667 0.03922828 1.0 0.36111111 0.36111111 0.02517684 1.0 0.36805556 0.36805556 0.01112539 1.0 0.37500000 0.37500000 -0.00292606 1.0 0.38194444 0.38194444 -0.01697751 1.0 0.38888889 0.38888889 -0.03102896 1.0 0.39583333 0.39583333 -0.04508040 1.0 0.40277778 0.40277778 -0.05913185 1.0 0.40972222 0.40972222 -0.07318330 1.0 0.41666667 0.41666667 -0.08723475 1.0 0.42361111 0.42361111 -0.10128619 1.0 0.43055556 0.43055556 -0.11533764 1.0 0.43750000 0.43750000 -0.12938909 1.0 0.44444444 0.44444444 -0.14344054 1.0 0.45138889 0.45138889 -0.15749199 1.0 0.45833333 0.45833333 -0.17154343 1.0 0.46527778 0.46527778 -0.18559488 1.0 0.47222222 0.47222222 -0.19964633 1.0 0.47916667 0.47916667 -0.21369778 1.0 0.48611111 0.48611111 -0.22774922 1.0 0.49305556 0.49305556 -0.24180067 1.0 0.50000000 0.50000000 -0.25585212 1.0 0.50000000 0.50000000 -0.25585212 1.0 0.50000000 0.50000000 -0.26561803 1.0 0.50000000 0.50000000 -0.27538395 1.0 0.50000000 0.50000000 -0.28514987 1.0 0.50000000 0.50000000 -0.29491578 1.0 0.50000000 0.50000000 -0.30468170 1.0 0.50000000 0.50000000 -0.31444761 1.0 0.50000000 0.50000000 -0.32421353 1.0 0.50000000 0.50000000 -0.33397944 1.0 0.50000000 0.50000000 -0.34374536 1.0 0.50000000 0.50000000 -0.35351127 1.0 0.50000000 0.50000000 -0.36327719 1.0 0.50000000 0.50000000 -0.37304310 1.0 0.50000000 0.50000000 -0.38280902 1.0 0.50000000 0.50000000 -0.39257493 1.0 0.50000000 0.50000000 -0.40234085 1.0 0.50000000 0.50000000 -0.41210676 1.0 0.50000000 0.50000000 -0.42187268 1.0 0.50000000 0.50000000 -0.43163859 1.0 0.50000000 0.50000000 -0.44140451 1.0 0.50000000 0.50000000 -0.45117042 1.0 0.50000000 0.50000000 -0.46093634 1.0 0.50000000 0.50000000 -0.47070225 1.0 0.50000000 0.50000000 -0.48046817 1.0 0.50000000 0.50000000 -0.49023408 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01000000 0.01000000 0.49000000 1.0 0.02000000 0.02000000 0.48000000 1.0 0.03000000 0.03000000 0.47000000 1.0 0.04000000 0.04000000 0.46000000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.06000000 0.06000000 0.44000000 1.0 0.07000000 0.07000000 0.43000000 1.0 0.08000000 0.08000000 0.42000000 1.0 0.09000000 0.09000000 0.41000000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.11000000 0.11000000 0.39000000 1.0 0.12000000 0.12000000 0.38000000 1.0 0.13000000 0.13000000 0.37000000 1.0 0.14000000 0.14000000 0.36000000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.16000000 0.16000000 0.34000000 1.0 0.17000000 0.17000000 0.33000000 1.0 0.18000000 0.18000000 0.32000000 1.0 0.19000000 0.19000000 0.31000000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.21000000 0.21000000 0.29000000 1.0 0.22000000 0.22000000 0.28000000 1.0 0.23000000 0.23000000 0.27000000 1.0 0.24000000 0.24000000 0.26000000 1.0 0.25000000 0.25000000 0.25000000 1.0