! Pwscf input file created with ciftopw.py ! Compound: SiO2 &control calculation = 'bands' prefix = 'SiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.7700293423501012 celldm(2) = 1.1410071322372819 celldm(3) = 1.4642849447305477 celldm(4) = -0.3665986578144295 celldm(5) = -0.0689781908545380 celldm(6) = -0.0128051307502455 nat = 12 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48437500 -0.00000000 1.0 0.00000000 -0.46875000 0.00000000 1.0 0.00000000 -0.45312500 0.00000000 1.0 0.00000000 -0.43750000 0.00000000 1.0 0.00000000 -0.42187500 0.00000000 1.0 0.00000000 -0.40625000 0.00000000 1.0 0.00000000 -0.39062500 0.00000000 1.0 0.00000000 -0.37500000 0.00000000 1.0 0.00000000 -0.35937500 0.00000000 1.0 0.00000000 -0.34375000 0.00000000 1.0 0.00000000 -0.32812500 0.00000000 1.0 0.00000000 -0.31250000 0.00000000 1.0 0.00000000 -0.29687500 0.00000000 1.0 0.00000000 -0.28125000 0.00000000 1.0 0.00000000 -0.26562500 0.00000000 1.0 0.00000000 -0.25000000 0.00000000 1.0 0.00000000 -0.23437500 0.00000000 1.0 0.00000000 -0.21875000 0.00000000 1.0 0.00000000 -0.20312500 0.00000000 1.0 0.00000000 -0.18750000 0.00000000 1.0 0.00000000 -0.17187500 -0.00000000 1.0 0.00000000 -0.15625000 0.00000000 1.0 0.00000000 -0.14062500 0.00000000 1.0 0.00000000 -0.12500000 -0.00000000 1.0 0.00000000 -0.10937500 0.00000000 1.0 0.00000000 -0.09375000 0.00000000 1.0 0.00000000 -0.07812500 0.00000000 1.0 0.00000000 -0.06250000 0.00000000 1.0 0.00000000 -0.04687500 0.00000000 1.0 0.00000000 -0.03125000 -0.00000000 1.0 0.00000000 -0.01562500 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01470588 0.00000000 -0.00000000 1.0 0.02941176 0.00000000 -0.00000000 1.0 0.04411765 0.00000000 0.00000000 1.0 0.05882353 0.00000000 -0.00000000 1.0 0.07352941 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.10294118 0.00000000 -0.00000000 1.0 0.11764706 0.00000000 -0.00000000 1.0 0.13235294 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.16176471 0.00000000 -0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.19117647 0.00000000 0.00000000 1.0 0.20588235 0.00000000 -0.00000000 1.0 0.22058824 0.00000000 0.00000000 1.0 0.23529412 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27941176 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30882353 0.00000000 0.00000000 1.0 0.32352941 0.00000000 -0.00000000 1.0 0.33823529 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36764706 0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39705882 0.00000000 0.00000000 1.0 0.41176471 0.00000000 -0.00000000 1.0 0.42647059 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45588235 0.00000000 0.00000000 1.0 0.47058824 0.00000000 -0.00000000 1.0 0.48529412 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48913043 -0.48913043 0.00000000 1.0 0.47826087 -0.47826087 0.00000000 1.0 0.46739130 -0.46739130 -0.00000000 1.0 0.45652174 -0.45652174 0.00000000 1.0 0.44565217 -0.44565217 0.00000000 1.0 0.43478261 -0.43478261 0.00000000 1.0 0.42391304 -0.42391304 -0.00000000 1.0 0.41304348 -0.41304348 -0.00000000 1.0 0.40217391 -0.40217391 0.00000000 1.0 0.39130435 -0.39130435 0.00000000 1.0 0.38043478 -0.38043478 -0.00000000 1.0 0.36956522 -0.36956522 -0.00000000 1.0 0.35869565 -0.35869565 -0.00000000 1.0 0.34782609 -0.34782609 0.00000000 1.0 0.33695652 -0.33695652 0.00000000 1.0 0.32608696 -0.32608696 0.00000000 1.0 0.31521739 -0.31521739 0.00000000 1.0 0.30434783 -0.30434783 0.00000000 1.0 0.29347826 -0.29347826 -0.00000000 1.0 0.28260870 -0.28260870 0.00000000 1.0 0.27173913 -0.27173913 0.00000000 1.0 0.26086957 -0.26086957 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.23913043 -0.23913043 0.00000000 1.0 0.22826087 -0.22826087 0.00000000 1.0 0.21739130 -0.21739130 0.00000000 1.0 0.20652174 -0.20652174 0.00000000 1.0 0.19565217 -0.19565217 0.00000000 1.0 0.18478261 -0.18478261 0.00000000 1.0 0.17391304 -0.17391304 0.00000000 1.0 0.16304348 -0.16304348 0.00000000 1.0 0.15217391 -0.15217391 0.00000000 1.0 0.14130435 -0.14130435 -0.00000000 1.0 0.13043478 -0.13043478 -0.00000000 1.0 0.11956522 -0.11956522 0.00000000 1.0 0.10869565 -0.10869565 0.00000000 1.0 0.09782609 -0.09782609 0.00000000 1.0 0.08695652 -0.08695652 0.00000000 1.0 0.07608696 -0.07608696 0.00000000 1.0 0.06521739 -0.06521739 0.00000000 1.0 0.05434783 -0.05434783 0.00000000 1.0 0.04347826 -0.04347826 0.00000000 1.0 0.03260870 -0.03260870 -0.00000000 1.0 0.02173913 -0.02173913 0.00000000 1.0 0.01086957 -0.01086957 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01219512 0.00000000 0.01219512 1.0 -0.02439024 0.00000000 0.02439024 1.0 -0.03658537 -0.00000000 0.03658537 1.0 -0.04878049 0.00000000 0.04878049 1.0 -0.06097561 0.00000000 0.06097561 1.0 -0.07317073 -0.00000000 0.07317073 1.0 -0.08536585 0.00000000 0.08536585 1.0 -0.09756098 0.00000000 0.09756098 1.0 -0.10975610 0.00000000 0.10975610 1.0 -0.12195122 0.00000000 0.12195122 1.0 -0.13414634 0.00000000 0.13414634 1.0 -0.14634146 -0.00000000 0.14634146 1.0 -0.15853659 0.00000000 0.15853659 1.0 -0.17073171 0.00000000 0.17073171 1.0 -0.18292683 0.00000000 0.18292683 1.0 -0.19512195 0.00000000 0.19512195 1.0 -0.20731707 -0.00000000 0.20731707 1.0 -0.21951220 0.00000000 0.21951220 1.0 -0.23170732 0.00000000 0.23170732 1.0 -0.24390244 0.00000000 0.24390244 1.0 -0.25609756 0.00000000 0.25609756 1.0 -0.26829268 0.00000000 0.26829268 1.0 -0.28048780 -0.00000000 0.28048780 1.0 -0.29268293 -0.00000000 0.29268293 1.0 -0.30487805 -0.00000000 0.30487805 1.0 -0.31707317 0.00000000 0.31707317 1.0 -0.32926829 -0.00000000 0.32926829 1.0 -0.34146341 0.00000000 0.34146341 1.0 -0.35365854 -0.00000000 0.35365854 1.0 -0.36585366 0.00000000 0.36585366 1.0 -0.37804878 0.00000000 0.37804878 1.0 -0.39024390 0.00000000 0.39024390 1.0 -0.40243902 -0.00000000 0.40243902 1.0 -0.41463415 -0.00000000 0.41463415 1.0 -0.42682927 0.00000000 0.42682927 1.0 -0.43902439 0.00000000 0.43902439 1.0 -0.45121951 0.00000000 0.45121951 1.0 -0.46341463 0.00000000 0.46341463 1.0 -0.47560976 0.00000000 0.47560976 1.0 -0.48780488 0.00000000 0.48780488 1.0 -0.50000000 -0.00000000 0.50000000 1.0 -0.50000000 -0.50000000 0.50000000 1.0 -0.48936170 -0.48936170 0.48936170 1.0 -0.47872340 -0.47872340 0.47872340 1.0 -0.46808511 -0.46808511 0.46808511 1.0 -0.45744681 -0.45744681 0.45744681 1.0 -0.44680851 -0.44680851 0.44680851 1.0 -0.43617021 -0.43617021 0.43617021 1.0 -0.42553191 -0.42553191 0.42553191 1.0 -0.41489362 -0.41489362 0.41489362 1.0 -0.40425532 -0.40425532 0.40425532 1.0 -0.39361702 -0.39361702 0.39361702 1.0 -0.38297872 -0.38297872 0.38297872 1.0 -0.37234043 -0.37234043 0.37234043 1.0 -0.36170213 -0.36170213 0.36170213 1.0 -0.35106383 -0.35106383 0.35106383 1.0 -0.34042553 -0.34042553 0.34042553 1.0 -0.32978723 -0.32978723 0.32978723 1.0 -0.31914894 -0.31914894 0.31914894 1.0 -0.30851064 -0.30851064 0.30851064 1.0 -0.29787234 -0.29787234 0.29787234 1.0 -0.28723404 -0.28723404 0.28723404 1.0 -0.27659574 -0.27659574 0.27659574 1.0 -0.26595745 -0.26595745 0.26595745 1.0 -0.25531915 -0.25531915 0.25531915 1.0 -0.24468085 -0.24468085 0.24468085 1.0 -0.23404255 -0.23404255 0.23404255 1.0 -0.22340426 -0.22340426 0.22340426 1.0 -0.21276596 -0.21276596 0.21276596 1.0 -0.20212766 -0.20212766 0.20212766 1.0 -0.19148936 -0.19148936 0.19148936 1.0 -0.18085106 -0.18085106 0.18085106 1.0 -0.17021277 -0.17021277 0.17021277 1.0 -0.15957447 -0.15957447 0.15957447 1.0 -0.14893617 -0.14893617 0.14893617 1.0 -0.13829787 -0.13829787 0.13829787 1.0 -0.12765957 -0.12765957 0.12765957 1.0 -0.11702128 -0.11702128 0.11702128 1.0 -0.10638298 -0.10638298 0.10638298 1.0 -0.09574468 -0.09574468 0.09574468 1.0 -0.08510638 -0.08510638 0.08510638 1.0 -0.07446809 -0.07446809 0.07446809 1.0 -0.06382979 -0.06382979 0.06382979 1.0 -0.05319149 -0.05319149 0.05319149 1.0 -0.04255319 -0.04255319 0.04255319 1.0 -0.03191489 -0.03191489 0.03191489 1.0 -0.02127660 -0.02127660 0.02127660 1.0 -0.01063830 -0.01063830 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02000000 1.0 0.00000000 0.00000000 0.04000000 1.0 0.00000000 0.00000000 0.06000000 1.0 0.00000000 0.00000000 0.08000000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12000000 1.0 0.00000000 0.00000000 0.14000000 1.0 0.00000000 0.00000000 0.16000000 1.0 0.00000000 0.00000000 0.18000000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22000000 1.0 0.00000000 0.00000000 0.24000000 1.0 0.00000000 0.00000000 0.26000000 1.0 0.00000000 0.00000000 0.28000000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32000000 1.0 0.00000000 0.00000000 0.34000000 1.0 0.00000000 0.00000000 0.36000000 1.0 0.00000000 0.00000000 0.38000000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42000000 1.0 0.00000000 0.00000000 0.44000000 1.0 0.00000000 0.00000000 0.46000000 1.0 0.00000000 0.00000000 0.48000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.50000000 0.50000000 1.0 0.00000000 -0.48484848 0.48484848 1.0 0.00000000 -0.46969697 0.46969697 1.0 0.00000000 -0.45454545 0.45454545 1.0 0.00000000 -0.43939394 0.43939394 1.0 0.00000000 -0.42424242 0.42424242 1.0 0.00000000 -0.40909091 0.40909091 1.0 0.00000000 -0.39393939 0.39393939 1.0 0.00000000 -0.37878788 0.37878788 1.0 0.00000000 -0.36363636 0.36363636 1.0 0.00000000 -0.34848485 0.34848485 1.0 0.00000000 -0.33333333 0.33333333 1.0 0.00000000 -0.31818182 0.31818182 1.0 0.00000000 -0.30303030 0.30303030 1.0 0.00000000 -0.28787879 0.28787879 1.0 0.00000000 -0.27272727 0.27272727 1.0 0.00000000 -0.25757576 0.25757576 1.0 0.00000000 -0.24242424 0.24242424 1.0 0.00000000 -0.22727273 0.22727273 1.0 0.00000000 -0.21212121 0.21212121 1.0 0.00000000 -0.19696970 0.19696970 1.0 0.00000000 -0.18181818 0.18181818 1.0 0.00000000 -0.16666667 0.16666667 1.0 0.00000000 -0.15151515 0.15151515 1.0 0.00000000 -0.13636364 0.13636364 1.0 0.00000000 -0.12121212 0.12121212 1.0 0.00000000 -0.10606061 0.10606061 1.0 0.00000000 -0.09090909 0.09090909 1.0 0.00000000 -0.07575758 0.07575758 1.0 0.00000000 -0.06060606 0.06060606 1.0 0.00000000 -0.04545455 0.04545455 1.0 0.00000000 -0.03030303 0.03030303 1.0 0.00000000 -0.01515152 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0