! Pwscf input file created with ciftopw.py ! Compound: Sr(BiO2)2 &control calculation = 'bands' prefix = 'SrxBiO2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.6949724874961234 celldm(2) = 1.0000000000000000 celldm(3) = 0.6171766221509232 celldm(4) = 0.0816398229216232 celldm(5) = 0.0816398229216232 celldm(6) = 0.9029730304648055 nat = 14 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 298 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 0.50252317 0.50252317 0.01907451 1.0 0.50504633 0.50504633 0.03814902 1.0 0.50756950 0.50756950 0.05722353 1.0 0.51009267 0.51009267 0.07629804 1.0 0.51261583 0.51261583 0.09537255 1.0 0.51513900 0.51513900 0.11444706 1.0 0.51766217 0.51766217 0.13352157 1.0 0.52018534 0.52018534 0.15259608 1.0 0.52270850 0.52270850 0.17167059 1.0 0.52523167 0.52523167 0.19074510 1.0 0.52775484 0.52775484 0.20981961 1.0 0.53027800 0.53027800 0.22889412 1.0 0.53280117 0.53280117 0.24796863 1.0 0.53532434 0.53532434 0.26704314 1.0 0.53784750 0.53784750 0.28611765 1.0 0.54037067 0.54037067 0.30519216 1.0 0.54289384 0.54289384 0.32426667 1.0 0.54541700 0.54541700 0.34334118 1.0 0.54794017 0.54794017 0.36241569 1.0 0.55046334 0.55046334 0.38149020 1.0 0.55298651 0.55298651 0.40056471 1.0 0.55550967 0.55550967 0.41963923 1.0 0.55803284 0.55803284 0.43871374 1.0 0.56055601 0.56055601 0.45778825 1.0 0.56307917 0.56307917 0.47686276 1.0 0.56307917 0.56307917 0.47686276 1.0 0.54205278 0.54205278 0.48457517 1.0 0.52102639 0.52102639 0.49228759 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50687313 0.49312687 0.50000000 1.0 0.51374625 0.48625375 0.50000000 1.0 0.52061938 0.47938062 0.50000000 1.0 0.52749250 0.47250750 0.50000000 1.0 0.53436563 0.46563437 0.50000000 1.0 0.54123875 0.45876125 0.50000000 1.0 0.54811188 0.45188812 0.50000000 1.0 0.55498500 0.44501500 0.50000000 1.0 0.56185813 0.43814187 0.50000000 1.0 0.56873125 0.43126875 0.50000000 1.0 0.57560438 0.42439562 0.50000000 1.0 0.58247750 0.41752250 0.50000000 1.0 0.58935063 0.41064937 0.50000000 1.0 0.59622375 0.40377625 0.50000000 1.0 0.60309688 0.39690312 0.50000000 1.0 0.60997000 0.39003000 0.50000000 1.0 0.61684313 0.38315687 0.50000000 1.0 0.62371625 0.37628375 0.50000000 1.0 0.63058938 0.36941062 0.50000000 1.0 0.63746250 0.36253750 0.50000000 1.0 0.64433563 0.35566437 0.50000000 1.0 0.65120875 0.34879125 0.50000000 1.0 0.65808188 0.34191812 0.50000000 1.0 0.66495500 0.33504500 0.50000000 1.0 0.67182813 0.32817187 0.50000000 1.0 0.67870125 0.32129875 0.50000000 1.0 0.68557438 0.31442562 0.50000000 1.0 0.69244750 0.30755250 0.50000000 1.0 0.69932063 0.30067937 0.50000000 1.0 0.70619375 0.29380625 0.50000000 1.0 0.71306688 0.28693312 0.50000000 1.0 0.71994000 0.28006000 0.50000000 1.0 0.72681313 0.27318687 0.50000000 1.0 0.73368625 0.26631375 0.50000000 1.0 0.74055938 0.25944062 0.50000000 1.0 0.25944062 -0.25944062 0.50000000 1.0 0.25261324 -0.25261324 0.50000000 1.0 0.24578585 -0.24578585 0.50000000 1.0 0.23895847 -0.23895847 0.50000000 1.0 0.23213108 -0.23213108 0.50000000 1.0 0.22530370 -0.22530370 0.50000000 1.0 0.21847631 -0.21847631 0.50000000 1.0 0.21164893 -0.21164893 0.50000000 1.0 0.20482154 -0.20482154 0.50000000 1.0 0.19799416 -0.19799416 0.50000000 1.0 0.19116677 -0.19116677 0.50000000 1.0 0.18433939 -0.18433939 0.50000000 1.0 0.17751200 -0.17751200 0.50000000 1.0 0.17068462 -0.17068462 0.50000000 1.0 0.16385723 -0.16385723 0.50000000 1.0 0.15702985 -0.15702985 0.50000000 1.0 0.15020246 -0.15020246 0.50000000 1.0 0.14337508 -0.14337508 0.50000000 1.0 0.13654770 -0.13654770 0.50000000 1.0 0.12972031 -0.12972031 0.50000000 1.0 0.12289293 -0.12289293 0.50000000 1.0 0.11606554 -0.11606554 0.50000000 1.0 0.10923816 -0.10923816 0.50000000 1.0 0.10241077 -0.10241077 0.50000000 1.0 0.09558339 -0.09558339 0.50000000 1.0 0.08875600 -0.08875600 0.50000000 1.0 0.08192862 -0.08192862 0.50000000 1.0 0.07510123 -0.07510123 0.50000000 1.0 0.06827385 -0.06827385 0.50000000 1.0 0.06144646 -0.06144646 0.50000000 1.0 0.05461908 -0.05461908 0.50000000 1.0 0.04779169 -0.04779169 0.50000000 1.0 0.04096431 -0.04096431 0.50000000 1.0 0.03413692 -0.03413692 0.50000000 1.0 0.02730954 -0.02730954 0.50000000 1.0 0.02048215 -0.02048215 0.50000000 1.0 0.01365477 -0.01365477 0.50000000 1.0 0.00682738 -0.00682738 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02912806 0.02912806 0.50154248 1.0 0.05825611 0.05825611 0.50308497 1.0 0.08738417 0.08738417 0.50462745 1.0 0.11651222 0.11651222 0.50616993 1.0 0.14564028 0.14564028 0.50771241 1.0 0.17476833 0.17476833 0.50925490 1.0 0.20389639 0.20389639 0.51079738 1.0 0.23302444 0.23302444 0.51233986 1.0 0.26215250 0.26215250 0.51388235 1.0 0.29128055 0.29128055 0.51542483 1.0 0.32040861 0.32040861 0.51696731 1.0 0.34953666 0.34953666 0.51850980 1.0 0.37866472 0.37866472 0.52005228 1.0 0.40779277 0.40779277 0.52159476 1.0 0.43692083 0.43692083 0.52313724 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50677609 0.49322391 0.00000000 1.0 0.51355219 0.48644781 0.00000000 1.0 0.52032828 0.47967172 0.00000000 1.0 0.52710438 0.47289562 0.00000000 1.0 0.53388047 0.46611953 0.00000000 1.0 0.54065657 0.45934343 0.00000000 1.0 0.54743266 0.45256734 0.00000000 1.0 0.55420876 0.44579124 0.00000000 1.0 0.56098485 0.43901515 0.00000000 1.0 0.56776095 0.43223905 0.00000000 1.0 0.57453704 0.42546296 0.00000000 1.0 0.58131314 0.41868686 0.00000000 1.0 0.58808923 0.41191077 0.00000000 1.0 0.59486533 0.40513467 0.00000000 1.0 0.60164142 0.39835858 0.00000000 1.0 0.60841752 0.39158248 0.00000000 1.0 0.61519361 0.38480639 0.00000000 1.0 0.62196971 0.37803029 0.00000000 1.0 0.62874580 0.37125420 0.00000000 1.0 0.63552190 0.36447810 0.00000000 1.0 0.64229799 0.35770201 0.00000000 1.0 0.64907409 0.35092591 0.00000000 1.0 0.65585018 0.34414982 0.00000000 1.0 0.66262628 0.33737372 0.00000000 1.0 0.66940237 0.33059763 0.00000000 1.0 0.67617847 0.32382153 0.00000000 1.0 0.68295456 0.31704544 0.00000000 1.0 0.68973066 0.31026934 0.00000000 1.0 0.69650675 0.30349325 0.00000000 1.0 0.70328285 0.29671715 0.00000000 1.0 0.71005894 0.28994106 0.00000000 1.0 0.71683503 0.28316497 0.00000000 1.0 0.72361113 0.27638887 0.00000000 1.0 0.73038722 0.26961278 0.00000000 1.0 0.73716332 0.26283668 0.00000000 1.0 0.26283668 -0.26283668 0.00000000 1.0 0.25591993 -0.25591993 0.00000000 1.0 0.24900317 -0.24900317 0.00000000 1.0 0.24208642 -0.24208642 0.00000000 1.0 0.23516966 -0.23516966 0.00000000 1.0 0.22825291 -0.22825291 0.00000000 1.0 0.22133615 -0.22133615 0.00000000 1.0 0.21441940 -0.21441940 0.00000000 1.0 0.20750264 -0.20750264 0.00000000 1.0 0.20058589 -0.20058589 0.00000000 1.0 0.19366913 -0.19366913 0.00000000 1.0 0.18675238 -0.18675238 0.00000000 1.0 0.17983562 -0.17983562 0.00000000 1.0 0.17291887 -0.17291887 0.00000000 1.0 0.16600211 -0.16600211 0.00000000 1.0 0.15908536 -0.15908536 0.00000000 1.0 0.15216860 -0.15216860 0.00000000 1.0 0.14525185 -0.14525185 0.00000000 1.0 0.13833510 -0.13833510 0.00000000 1.0 0.13141834 -0.13141834 0.00000000 1.0 0.12450159 -0.12450159 0.00000000 1.0 0.11758483 -0.11758483 0.00000000 1.0 0.11066808 -0.11066808 0.00000000 1.0 0.10375132 -0.10375132 0.00000000 1.0 0.09683457 -0.09683457 0.00000000 1.0 0.08991781 -0.08991781 0.00000000 1.0 0.08300106 -0.08300106 0.00000000 1.0 0.07608430 -0.07608430 0.00000000 1.0 0.06916755 -0.06916755 0.00000000 1.0 0.06225079 -0.06225079 0.00000000 1.0 0.05533404 -0.05533404 0.00000000 1.0 0.04841728 -0.04841728 0.00000000 1.0 0.04150053 -0.04150053 0.00000000 1.0 0.03458377 -0.03458377 0.00000000 1.0 0.02766702 -0.02766702 0.00000000 1.0 0.02075026 -0.02075026 0.00000000 1.0 0.01383351 -0.01383351 0.00000000 1.0 0.00691675 -0.00691675 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01351351 0.00000000 0.00000000 1.0 0.02702703 0.00000000 0.00000000 1.0 0.04054054 0.00000000 0.00000000 1.0 0.05405405 0.00000000 0.00000000 1.0 0.06756757 0.00000000 0.00000000 1.0 0.08108108 0.00000000 0.00000000 1.0 0.09459459 -0.00000000 0.00000000 1.0 0.10810811 0.00000000 0.00000000 1.0 0.12162162 0.00000000 0.00000000 1.0 0.13513514 0.00000000 0.00000000 1.0 0.14864865 0.00000000 0.00000000 1.0 0.16216216 0.00000000 0.00000000 1.0 0.17567568 -0.00000000 0.00000000 1.0 0.18918919 -0.00000000 0.00000000 1.0 0.20270270 -0.00000000 0.00000000 1.0 0.21621622 0.00000000 0.00000000 1.0 0.22972973 0.00000000 0.00000000 1.0 0.24324324 0.00000000 0.00000000 1.0 0.25675676 0.00000000 0.00000000 1.0 0.27027027 0.00000000 0.00000000 1.0 0.28378378 -0.00000000 -0.00000000 1.0 0.29729730 0.00000000 0.00000000 1.0 0.31081081 0.00000000 0.00000000 1.0 0.32432432 0.00000000 0.00000000 1.0 0.33783784 0.00000000 0.00000000 1.0 0.35135135 -0.00000000 0.00000000 1.0 0.36486486 0.00000000 0.00000000 1.0 0.37837838 -0.00000000 0.00000000 1.0 0.39189189 0.00000000 0.00000000 1.0 0.40540541 -0.00000000 0.00000000 1.0 0.41891892 0.00000000 0.00000000 1.0 0.43243243 0.00000000 0.00000000 1.0 0.44594595 0.00000000 0.00000000 1.0 0.45945946 0.00000000 0.00000000 1.0 0.47297297 0.00000000 0.00000000 1.0 0.48648649 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48888889 -0.00000000 0.48888889 1.0 0.47777778 -0.00000000 0.47777778 1.0 0.46666667 0.00000000 0.46666667 1.0 0.45555556 0.00000000 0.45555556 1.0 0.44444444 0.00000000 0.44444444 1.0 0.43333333 0.00000000 0.43333333 1.0 0.42222222 0.00000000 0.42222222 1.0 0.41111111 -0.00000000 0.41111111 1.0 0.40000000 -0.00000000 0.40000000 1.0 0.38888889 0.00000000 0.38888889 1.0 0.37777778 0.00000000 0.37777778 1.0 0.36666667 0.00000000 0.36666667 1.0 0.35555556 -0.00000000 0.35555556 1.0 0.34444444 0.00000000 0.34444444 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32222222 0.00000000 0.32222222 1.0 0.31111111 0.00000000 0.31111111 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28888889 0.00000000 0.28888889 1.0 0.27777778 0.00000000 0.27777778 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25555556 0.00000000 0.25555556 1.0 0.24444444 0.00000000 0.24444444 1.0 0.23333333 0.00000000 0.23333333 1.0 0.22222222 -0.00000000 0.22222222 1.0 0.21111111 0.00000000 0.21111111 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18888889 0.00000000 0.18888889 1.0 0.17777778 0.00000000 0.17777778 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15555556 0.00000000 0.15555556 1.0 0.14444444 0.00000000 0.14444444 1.0 0.13333333 -0.00000000 0.13333333 1.0 0.12222222 0.00000000 0.12222222 1.0 0.11111111 -0.00000000 0.11111111 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08888889 0.00000000 0.08888889 1.0 0.07777778 -0.00000000 0.07777778 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05555556 0.00000000 0.05555556 1.0 0.04444444 -0.00000000 0.04444444 1.0 0.03333333 -0.00000000 0.03333333 1.0 0.02222222 -0.00000000 0.02222222 1.0 0.01111111 0.00000000 0.01111111 1.0 0.00000000 0.00000000 0.00000000 1.0