! Pwscf input file created with ciftopw.py ! Compound: In6TeO12 &control calculation = 'bands' prefix = 'In6TeO12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.7554843723138074 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1515823857314695 celldm(5) = -0.1515823857314695 celldm(6) = -0.1515823857314695 nat = 19 ntyp = 3 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 265 0.00000000 0.00000000 0.00000000 1.0 0.01085463 -0.01414537 0.01085463 1.0 0.02170926 -0.02829074 0.02170926 1.0 0.03256389 -0.04243611 0.03256389 1.0 0.04341852 -0.05658148 0.04341852 1.0 0.05427315 -0.07072685 0.05427315 1.0 0.06512778 -0.08487222 0.06512778 1.0 0.07598241 -0.09901759 0.07598241 1.0 0.08683704 -0.11316296 0.08683704 1.0 0.09769166 -0.12730834 0.09769166 1.0 0.10854629 -0.14145371 0.10854629 1.0 0.11940092 -0.15559908 0.11940092 1.0 0.13025555 -0.16974445 0.13025555 1.0 0.14111018 -0.18388982 0.14111018 1.0 0.15196481 -0.19803519 0.15196481 1.0 0.16281944 -0.21218056 0.16281944 1.0 0.17367407 -0.22632593 0.17367407 1.0 0.18452870 -0.24047130 0.18452870 1.0 0.19538333 -0.25461667 0.19538333 1.0 0.20623796 -0.26876204 0.20623796 1.0 0.21709259 -0.28290741 0.21709259 1.0 0.22794722 -0.29705278 0.22794722 1.0 0.23880185 -0.31119815 0.23880185 1.0 0.24965648 -0.32534352 0.24965648 1.0 0.26051111 -0.33948889 0.26051111 1.0 0.27136573 -0.35363427 0.27136573 1.0 0.28222036 -0.36777964 0.28222036 1.0 0.29307499 -0.38192501 0.29307499 1.0 0.30392962 -0.39607038 0.30392962 1.0 0.31478425 -0.41021575 0.31478425 1.0 0.32563888 -0.42436112 0.32563888 1.0 0.33649351 -0.43850649 0.33649351 1.0 0.34734814 -0.45265186 0.34734814 1.0 0.35820277 -0.46679723 0.35820277 1.0 0.36905740 -0.48094260 0.36905740 1.0 0.37991203 -0.49508797 0.37991203 1.0 0.39076666 -0.50923334 0.39076666 1.0 0.40162129 -0.52337871 0.40162129 1.0 0.41247592 -0.53752408 0.41247592 1.0 0.42333055 -0.55166945 0.42333055 1.0 0.43418518 -0.56581482 0.43418518 1.0 0.43418518 -0.56581482 0.43418518 1.0 0.44358729 -0.55641271 0.44358729 1.0 0.45298941 -0.54701059 0.45298941 1.0 0.46239153 -0.53760847 0.46239153 1.0 0.47179365 -0.52820635 0.47179365 1.0 0.48119576 -0.51880424 0.48119576 1.0 0.49059788 -0.50940212 0.49059788 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.49700842 -0.48026431 0.49700842 1.0 0.49401683 -0.46052862 0.49401683 1.0 0.49102525 -0.44079293 0.49102525 1.0 0.48803367 -0.42105724 0.48803367 1.0 0.48504209 -0.40132155 0.48504209 1.0 0.48205050 -0.38158586 0.48205050 1.0 0.47905892 -0.36185017 0.47905892 1.0 0.47606734 -0.34211448 0.47606734 1.0 0.47307575 -0.32237879 0.47307575 1.0 0.47008417 -0.30264310 0.47008417 1.0 0.46709259 -0.28290741 0.46709259 1.0 0.46410100 -0.26317172 0.46410100 1.0 0.46110942 -0.24343603 0.46110942 1.0 0.45811784 -0.22370034 0.45811784 1.0 0.45512626 -0.20396465 0.45512626 1.0 0.45213467 -0.18422896 0.45213467 1.0 0.44914309 -0.16449327 0.44914309 1.0 0.44615151 -0.14475758 0.44615151 1.0 0.44315992 -0.12502189 0.44315992 1.0 0.44016834 -0.10528620 0.44016834 1.0 0.43717676 -0.08555051 0.43717676 1.0 0.43418518 -0.06581482 0.43418518 1.0 0.43119359 -0.04607913 0.43119359 1.0 0.42820201 -0.02634345 0.42820201 1.0 0.42521043 -0.00660776 0.42521043 1.0 0.42221884 0.01312793 0.42221884 1.0 0.41922726 0.03286362 0.41922726 1.0 0.41623568 0.05259931 0.41623568 1.0 0.41324409 0.07233500 0.41324409 1.0 0.41025251 0.09207069 0.41025251 1.0 0.40726093 0.11180638 0.40726093 1.0 0.40426935 0.13154207 0.40426935 1.0 0.40127776 0.15127776 0.40127776 1.0 0.39828618 0.17101345 0.39828618 1.0 0.39529460 0.19074914 0.39529460 1.0 0.39230301 0.21048483 0.39230301 1.0 0.38931143 0.23022052 0.38931143 1.0 0.38631985 0.24995621 0.38631985 1.0 0.38332827 0.26969190 0.38332827 1.0 0.38033668 0.28942759 0.38033668 1.0 0.37734510 0.30916328 0.37734510 1.0 0.37435352 0.32889897 0.37435352 1.0 0.37136193 0.34863466 0.37136193 1.0 0.36837035 0.36837035 0.36837035 1.0 0.36837035 0.36837035 0.36837035 1.0 0.35892496 0.35892496 0.35892496 1.0 0.34947956 0.34947956 0.34947956 1.0 0.34003417 0.34003417 0.34003417 1.0 0.33058878 0.33058878 0.33058878 1.0 0.32114338 0.32114338 0.32114338 1.0 0.31169799 0.31169799 0.31169799 1.0 0.30225260 0.30225260 0.30225260 1.0 0.29280720 0.29280720 0.29280720 1.0 0.28336181 0.28336181 0.28336181 1.0 0.27391641 0.27391641 0.27391641 1.0 0.26447102 0.26447102 0.26447102 1.0 0.25502563 0.25502563 0.25502563 1.0 0.24558023 0.24558023 0.24558023 1.0 0.23613484 0.23613484 0.23613484 1.0 0.22668945 0.22668945 0.22668945 1.0 0.21724405 0.21724405 0.21724405 1.0 0.20779866 0.20779866 0.20779866 1.0 0.19835327 0.19835327 0.19835327 1.0 0.18890787 0.18890787 0.18890787 1.0 0.17946248 0.17946248 0.17946248 1.0 0.17001708 0.17001708 0.17001708 1.0 0.16057169 0.16057169 0.16057169 1.0 0.15112630 0.15112630 0.15112630 1.0 0.14168090 0.14168090 0.14168090 1.0 0.13223551 0.13223551 0.13223551 1.0 0.12279012 0.12279012 0.12279012 1.0 0.11334472 0.11334472 0.11334472 1.0 0.10389933 0.10389933 0.10389933 1.0 0.09445394 0.09445394 0.09445394 1.0 0.08500854 0.08500854 0.08500854 1.0 0.07556315 0.07556315 0.07556315 1.0 0.06611776 0.06611776 0.06611776 1.0 0.05667236 0.05667236 0.05667236 1.0 0.04722697 0.04722697 0.04722697 1.0 0.03778157 0.03778157 0.03778157 1.0 0.02833618 0.02833618 0.02833618 1.0 0.01889079 0.01889079 0.01889079 1.0 0.00944539 0.00944539 0.00944539 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01470588 -0.01470588 0.00000000 1.0 0.02941176 -0.02941176 0.00000000 1.0 0.04411765 -0.04411765 0.00000000 1.0 0.05882353 -0.05882353 0.00000000 1.0 0.07352941 -0.07352941 0.00000000 1.0 0.08823529 -0.08823529 0.00000000 1.0 0.10294118 -0.10294118 0.00000000 1.0 0.11764706 -0.11764706 0.00000000 1.0 0.13235294 -0.13235294 0.00000000 1.0 0.14705882 -0.14705882 0.00000000 1.0 0.16176471 -0.16176471 0.00000000 1.0 0.17647059 -0.17647059 0.00000000 1.0 0.19117647 -0.19117647 -0.00000000 1.0 0.20588235 -0.20588235 0.00000000 1.0 0.22058824 -0.22058824 0.00000000 1.0 0.23529412 -0.23529412 0.00000000 1.0 0.25000000 -0.25000000 0.00000000 1.0 0.26470588 -0.26470588 0.00000000 1.0 0.27941176 -0.27941176 0.00000000 1.0 0.29411765 -0.29411765 0.00000000 1.0 0.30882353 -0.30882353 0.00000000 1.0 0.32352941 -0.32352941 0.00000000 1.0 0.33823529 -0.33823529 -0.00000000 1.0 0.35294118 -0.35294118 0.00000000 1.0 0.36764706 -0.36764706 0.00000000 1.0 0.38235294 -0.38235294 -0.00000000 1.0 0.39705882 -0.39705882 0.00000000 1.0 0.41176471 -0.41176471 0.00000000 1.0 0.42647059 -0.42647059 -0.00000000 1.0 0.44117647 -0.44117647 0.00000000 1.0 0.45588235 -0.45588235 -0.00000000 1.0 0.47058824 -0.47058824 0.00000000 1.0 0.48529412 -0.48529412 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50299158 -0.49700842 -0.01973569 1.0 0.50598317 -0.49401683 -0.03947138 1.0 0.50897475 -0.49102525 -0.05920707 1.0 0.51196633 -0.48803367 -0.07894276 1.0 0.51495791 -0.48504209 -0.09867845 1.0 0.51794950 -0.48205050 -0.11841414 1.0 0.52094108 -0.47905892 -0.13814983 1.0 0.52393266 -0.47606734 -0.15788552 1.0 0.52692425 -0.47307575 -0.17762121 1.0 0.52991583 -0.47008417 -0.19735690 1.0 0.53290741 -0.46709259 -0.21709259 1.0 0.53589900 -0.46410100 -0.23682828 1.0 0.53889058 -0.46110942 -0.25656397 1.0 0.54188216 -0.45811784 -0.27629966 1.0 0.54487374 -0.45512626 -0.29603535 1.0 0.54786533 -0.45213467 -0.31577104 1.0 0.55085691 -0.44914309 -0.33550673 1.0 0.55384849 -0.44615151 -0.35524242 1.0 0.55684008 -0.44315992 -0.37497811 1.0 0.55983166 -0.44016834 -0.39471380 1.0 0.56282324 -0.43717676 -0.41444949 1.0 0.56581482 -0.43418518 -0.43418518 1.0 0.56581482 -0.43418518 -0.43418518 1.0 0.57521694 -0.42478306 -0.42478306 1.0 0.58461906 -0.41538094 -0.41538094 1.0 0.59402118 -0.40597882 -0.40597882 1.0 0.60342330 -0.39657670 -0.39657670 1.0 0.61282541 -0.38717459 -0.38717459 1.0 0.62222753 -0.37777247 -0.37777247 1.0 0.63162965 -0.36837035 -0.36837035 1.0 0.63162965 -0.36837035 -0.36837035 1.0 0.62709070 -0.35566792 -0.35566792 1.0 0.62255174 -0.34296550 -0.34296550 1.0 0.61801279 -0.33026307 -0.33026307 1.0 0.61347384 -0.31756065 -0.31756065 1.0 0.60893488 -0.30485822 -0.30485822 1.0 0.60439593 -0.29215580 -0.29215580 1.0 0.59985698 -0.27945337 -0.27945337 1.0 0.59531802 -0.26675094 -0.26675094 1.0 0.59077907 -0.25404852 -0.25404852 1.0 0.58624012 -0.24134609 -0.24134609 1.0 0.58170116 -0.22864367 -0.22864367 1.0 0.57716221 -0.21594124 -0.21594124 1.0 0.57262325 -0.20323881 -0.20323881 1.0 0.56808430 -0.19053639 -0.19053639 1.0 0.56354535 -0.17783396 -0.17783396 1.0 0.55900639 -0.16513154 -0.16513154 1.0 0.55446744 -0.15242911 -0.15242911 1.0 0.54992849 -0.13972668 -0.13972668 1.0 0.54538953 -0.12702426 -0.12702426 1.0 0.54085058 -0.11432183 -0.11432183 1.0 0.53631163 -0.10161941 -0.10161941 1.0 0.53177267 -0.08891698 -0.08891698 1.0 0.52723372 -0.07621456 -0.07621456 1.0 0.52269477 -0.06351213 -0.06351213 1.0 0.51815581 -0.05080970 -0.05080970 1.0 0.51361686 -0.03810728 -0.03810728 1.0 0.50907791 -0.02540485 -0.02540485 1.0 0.50453895 -0.01270243 -0.01270243 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 -0.01470588 0.01470588 1.0 0.50000000 -0.02941176 0.02941176 1.0 0.50000000 -0.04411765 0.04411765 1.0 0.50000000 -0.05882353 0.05882353 1.0 0.50000000 -0.07352941 0.07352941 1.0 0.50000000 -0.08823529 0.08823529 1.0 0.50000000 -0.10294118 0.10294118 1.0 0.50000000 -0.11764706 0.11764706 1.0 0.50000000 -0.13235294 0.13235294 1.0 0.50000000 -0.14705882 0.14705882 1.0 0.50000000 -0.16176471 0.16176471 1.0 0.50000000 -0.17647059 0.17647059 1.0 0.50000000 -0.19117647 0.19117647 1.0 0.50000000 -0.20588235 0.20588235 1.0 0.50000000 -0.22058824 0.22058824 1.0 0.50000000 -0.23529412 0.23529412 1.0 0.50000000 -0.25000000 0.25000000 1.0 0.50000000 -0.26470588 0.26470588 1.0 0.50000000 -0.27941176 0.27941176 1.0 0.50000000 -0.29411765 0.29411765 1.0 0.50000000 -0.30882353 0.30882353 1.0 0.50000000 -0.32352941 0.32352941 1.0 0.50000000 -0.33823529 0.33823529 1.0 0.50000000 -0.35294118 0.35294118 1.0 0.50000000 -0.36764706 0.36764706 1.0 0.50000000 -0.38235294 0.38235294 1.0 0.50000000 -0.39705882 0.39705882 1.0 0.50000000 -0.41176471 0.41176471 1.0 0.50000000 -0.42647059 0.42647059 1.0 0.50000000 -0.44117647 0.44117647 1.0 0.50000000 -0.45588235 0.45588235 1.0 0.50000000 -0.47058824 0.47058824 1.0 0.50000000 -0.48529412 0.48529412 1.0 0.50000000 -0.50000000 0.50000000 1.0