! Pwscf input file created with ciftopw.py ! Compound: Sr3(LiSb)4 &control calculation = 'bands' prefix = 'Sr3xLiSbx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.1894964719721095 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8560933015076895 celldm(5) = -0.6600900383720578 celldm(6) = 0.5161833398797474 nat = 11 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 412.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 281 0.00000000 0.00000000 0.00000000 1.0 -0.00760357 0.00760357 0.00760357 1.0 -0.01520714 0.01520714 0.01520714 1.0 -0.02281070 0.02281070 0.02281070 1.0 -0.03041427 0.03041427 0.03041427 1.0 -0.03801784 0.03801784 0.03801784 1.0 -0.04562141 0.04562141 0.04562141 1.0 -0.05322498 0.05322498 0.05322498 1.0 -0.06082854 0.06082854 0.06082854 1.0 -0.06843211 0.06843211 0.06843211 1.0 -0.07603568 0.07603568 0.07603568 1.0 -0.08363925 0.08363925 0.08363925 1.0 -0.09124282 0.09124282 0.09124282 1.0 -0.09884638 0.09884638 0.09884638 1.0 -0.10644995 0.10644995 0.10644995 1.0 -0.11405352 0.11405352 0.11405352 1.0 -0.12165709 0.12165709 0.12165709 1.0 -0.12926066 0.12926066 0.12926066 1.0 -0.13686422 0.13686422 0.13686422 1.0 -0.14446779 0.14446779 0.14446779 1.0 -0.15207136 0.15207136 0.15207136 1.0 -0.15967493 0.15967493 0.15967493 1.0 -0.16727849 0.16727849 0.16727849 1.0 -0.17488206 0.17488206 0.17488206 1.0 -0.18248563 0.18248563 0.18248563 1.0 -0.19008920 0.19008920 0.19008920 1.0 -0.19769277 0.19769277 0.19769277 1.0 -0.20529633 0.20529633 0.20529633 1.0 -0.21289990 0.21289990 0.21289990 1.0 -0.22050347 0.22050347 0.22050347 1.0 -0.22810704 0.22810704 0.22810704 1.0 -0.23571061 0.23571061 0.23571061 1.0 -0.24331417 0.24331417 0.24331417 1.0 -0.25091774 0.25091774 0.25091774 1.0 -0.25852131 0.25852131 0.25852131 1.0 -0.26612488 0.26612488 0.26612488 1.0 -0.27372845 0.27372845 0.27372845 1.0 -0.27372845 0.27372845 0.27372845 1.0 -0.26231944 0.26231944 0.28513745 1.0 -0.25091044 0.25091044 0.29654645 1.0 -0.23950144 0.23950144 0.30795545 1.0 -0.22809244 0.22809244 0.31936445 1.0 -0.21668344 0.21668344 0.33077345 1.0 -0.20527444 0.20527444 0.34218245 1.0 -0.19386544 0.19386544 0.35359146 1.0 -0.18245643 0.18245643 0.36500046 1.0 -0.17104743 0.17104743 0.37640946 1.0 -0.15963843 0.15963843 0.38781846 1.0 -0.14822943 0.14822943 0.39922746 1.0 -0.13682043 0.13682043 0.41063646 1.0 -0.12541143 0.12541143 0.42204546 1.0 -0.11400243 0.11400243 0.43345447 1.0 -0.10259342 0.10259342 0.44486347 1.0 -0.09118442 0.09118442 0.45627247 1.0 -0.07977542 0.07977542 0.46768147 1.0 -0.07977542 0.07977542 0.46768147 1.0 -0.06647952 0.06647952 0.47306789 1.0 -0.05318361 0.05318361 0.47845431 1.0 -0.03988771 0.03988771 0.48384074 1.0 -0.02659181 0.02659181 0.48922716 1.0 -0.01329590 0.01329590 0.49461358 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.02500000 0.02500000 0.47500000 1.0 0.05000000 0.05000000 0.45000000 1.0 0.07500000 0.07500000 0.42500000 1.0 0.10000000 0.10000000 0.40000000 1.0 0.12500000 0.12500000 0.37500000 1.0 0.15000000 0.15000000 0.35000000 1.0 0.17500000 0.17500000 0.32500000 1.0 0.20000000 0.20000000 0.30000000 1.0 0.22500000 0.22500000 0.27500000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23809524 0.26190476 0.23809524 1.0 0.22619048 0.27380952 0.22619048 1.0 0.21428571 0.28571429 0.21428571 1.0 0.20238095 0.29761905 0.20238095 1.0 0.19047619 0.30952381 0.19047619 1.0 0.17857143 0.32142857 0.17857143 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15476190 0.34523810 0.15476190 1.0 0.14285714 0.35714286 0.14285714 1.0 0.13095238 0.36904762 0.13095238 1.0 0.11904762 0.38095238 0.11904762 1.0 0.10714286 0.39285714 0.10714286 1.0 0.09523810 0.40476190 0.09523810 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07142857 0.42857143 0.07142857 1.0 0.05952381 0.44047619 0.05952381 1.0 0.04761905 0.45238095 0.04761905 1.0 0.03571429 0.46428571 0.03571429 1.0 0.02380952 0.47619048 0.02380952 1.0 0.01190476 0.48809524 0.01190476 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.02488440 0.52057014 -0.02488440 1.0 0.04976881 0.54114028 -0.04976881 1.0 0.07465321 0.56171042 -0.07465321 1.0 0.09953762 0.58228057 -0.09953762 1.0 0.12442202 0.60285071 -0.12442202 1.0 0.14930643 0.62342085 -0.14930643 1.0 0.17419083 0.64399099 -0.17419083 1.0 0.19907523 0.66456113 -0.19907523 1.0 0.22395964 0.68513127 -0.22395964 1.0 0.24884404 0.70570141 -0.24884404 1.0 0.27372845 0.72627155 -0.27372845 1.0 0.27372845 0.72627155 -0.27372845 1.0 0.28127083 0.71872917 -0.28127083 1.0 0.28881322 0.71118678 -0.28881322 1.0 0.29635560 0.70364440 -0.29635560 1.0 0.30389799 0.69610201 -0.30389799 1.0 0.31144037 0.68855963 -0.31144037 1.0 0.31898276 0.68101724 -0.31898276 1.0 0.32652514 0.67347486 -0.32652514 1.0 0.33406753 0.66593247 -0.33406753 1.0 0.34160991 0.65839009 -0.34160991 1.0 0.34915230 0.65084770 -0.34915230 1.0 0.35669468 0.64330532 -0.35669468 1.0 0.36423707 0.63576293 -0.36423707 1.0 0.37177945 0.62822055 -0.37177945 1.0 0.37932184 0.62067816 -0.37932184 1.0 0.38686422 0.61313578 -0.38686422 1.0 0.39440661 0.60559339 -0.39440661 1.0 0.40194899 0.59805101 -0.40194899 1.0 0.40949138 0.59050862 -0.40949138 1.0 0.41703376 0.58296624 -0.41703376 1.0 0.42457615 0.57542385 -0.42457615 1.0 0.43211853 0.56788147 -0.43211853 1.0 0.43966092 0.56033908 -0.43966092 1.0 0.44720330 0.55279670 -0.44720330 1.0 0.45474569 0.54525431 -0.45474569 1.0 0.46228807 0.53771193 -0.46228807 1.0 0.46983046 0.53016954 -0.46983046 1.0 0.47737284 0.52262716 -0.47737284 1.0 0.48491523 0.51508477 -0.48491523 1.0 0.49245761 0.50754239 -0.49245761 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.47500000 0.47500000 -0.47500000 1.0 0.45000000 0.45000000 -0.45000000 1.0 0.42500000 0.42500000 -0.42500000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.37500000 0.37500000 -0.37500000 1.0 0.35000000 0.35000000 -0.35000000 1.0 0.32500000 0.32500000 -0.32500000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.27500000 0.27500000 -0.27500000 1.0 0.25000000 0.25000000 -0.25000000 1.0 0.22500000 0.22500000 -0.22500000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.17500000 0.17500000 -0.17500000 1.0 0.15000000 0.15000000 -0.15000000 1.0 0.12500000 0.12500000 -0.12500000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.07500000 0.07500000 -0.07500000 1.0 0.05000000 0.05000000 -0.05000000 1.0 0.02500000 0.02500000 -0.02500000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01177104 -0.01177104 0.01177104 1.0 0.02354208 -0.02354208 0.02354208 1.0 0.03531311 -0.03531311 0.03531311 1.0 0.04708415 -0.04708415 0.04708415 1.0 0.05885519 -0.05885519 0.05885519 1.0 0.07062623 -0.07062623 0.07062623 1.0 0.08239726 -0.08239726 0.08239726 1.0 0.09416830 -0.09416830 0.09416830 1.0 0.10593934 -0.10593934 0.10593934 1.0 0.11771038 -0.11771038 0.11771038 1.0 0.12948141 -0.12948141 0.12948141 1.0 0.14125245 -0.14125245 0.14125245 1.0 0.15302349 -0.15302349 0.15302349 1.0 0.16479453 -0.16479453 0.16479453 1.0 0.17656556 -0.17656556 0.17656556 1.0 0.18833660 -0.18833660 0.18833660 1.0 0.20010764 -0.20010764 0.20010764 1.0 0.21187868 -0.21187868 0.21187868 1.0 0.22364971 -0.22364971 0.22364971 1.0 0.23542075 -0.23542075 0.23542075 1.0 0.24719179 -0.24719179 0.24719179 1.0 0.25896283 -0.25896283 0.25896283 1.0 0.27073386 -0.27073386 0.27073386 1.0 0.28250490 -0.28250490 0.28250490 1.0 0.29427594 -0.29427594 0.29427594 1.0 0.30604698 -0.30604698 0.30604698 1.0 0.30604698 -0.30604698 0.30604698 1.0 0.32367907 -0.27822452 0.27822452 1.0 0.34131116 -0.25040207 0.25040207 1.0 0.35894325 -0.22257962 0.22257962 1.0 0.37657535 -0.19475717 0.19475717 1.0 0.39420744 -0.16693471 0.16693471 1.0 0.41183953 -0.13911226 0.13911226 1.0 0.42947163 -0.11128981 0.11128981 1.0 0.44710372 -0.08346736 0.08346736 1.0 0.46473581 -0.05564490 0.05564490 1.0 0.48236791 -0.02782245 0.02782245 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.49242424 0.00757576 0.00757576 1.0 0.48484848 0.01515152 0.01515152 1.0 0.47727273 0.02272727 0.02272727 1.0 0.46969697 0.03030303 0.03030303 1.0 0.46212121 0.03787879 0.03787879 1.0 0.45454545 0.04545455 0.04545455 1.0 0.44696970 0.05303030 0.05303030 1.0 0.43939394 0.06060606 0.06060606 1.0 0.43181818 0.06818182 0.06818182 1.0 0.42424242 0.07575758 0.07575758 1.0 0.41666667 0.08333333 0.08333333 1.0 0.40909091 0.09090909 0.09090909 1.0 0.40151515 0.09848485 0.09848485 1.0 0.39393939 0.10606061 0.10606061 1.0 0.38636364 0.11363636 0.11363636 1.0 0.37878788 0.12121212 0.12121212 1.0 0.37121212 0.12878788 0.12878788 1.0 0.36363636 0.13636364 0.13636364 1.0 0.35606061 0.14393939 0.14393939 1.0 0.34848485 0.15151515 0.15151515 1.0 0.34090909 0.15909091 0.15909091 1.0 0.33333333 0.16666667 0.16666667 1.0 0.32575758 0.17424242 0.17424242 1.0 0.31818182 0.18181818 0.18181818 1.0 0.31060606 0.18939394 0.18939394 1.0 0.30303030 0.19696970 0.19696970 1.0 0.29545455 0.20454545 0.20454545 1.0 0.28787879 0.21212121 0.21212121 1.0 0.28030303 0.21969697 0.21969697 1.0 0.27272727 0.22727273 0.22727273 1.0 0.26515152 0.23484848 0.23484848 1.0 0.25757576 0.24242424 0.24242424 1.0 0.25000000 0.25000000 0.25000000 1.0 0.07977542 -0.07977542 0.53231853 1.0 0.08731781 -0.08731781 0.52477614 1.0 0.09486019 -0.09486019 0.51723376 1.0 0.10240258 -0.10240258 0.50969137 1.0 0.10994496 -0.10994496 0.50214899 1.0 0.11748735 -0.11748735 0.49460660 1.0 0.12502973 -0.12502973 0.48706422 1.0 0.13257212 -0.13257212 0.47952183 1.0 0.14011450 -0.14011450 0.47197945 1.0 0.14765689 -0.14765689 0.46443706 1.0 0.15519927 -0.15519927 0.45689468 1.0 0.16274166 -0.16274166 0.44935229 1.0 0.17028404 -0.17028404 0.44180991 1.0 0.17782643 -0.17782643 0.43426752 1.0 0.18536881 -0.18536881 0.42672514 1.0 0.19291120 -0.19291120 0.41918275 1.0 0.20045358 -0.20045358 0.41164037 1.0 0.20799597 -0.20799597 0.40409798 1.0 0.21553835 -0.21553835 0.39655560 1.0 0.22308074 -0.22308074 0.38901321 1.0 0.23062312 -0.23062312 0.38147083 1.0 0.23816551 -0.23816551 0.37392844 1.0 0.24570789 -0.24570789 0.36638606 1.0 0.25325028 -0.25325028 0.35884367 1.0 0.26079266 -0.26079266 0.35130129 1.0 0.26833505 -0.26833505 0.34375890 1.0 0.27587743 -0.27587743 0.33621652 1.0 0.28341982 -0.28341982 0.32867413 1.0 0.29096221 -0.29096221 0.32113175 1.0 0.29850459 -0.29850459 0.31358936 1.0 0.30604698 -0.30604698 0.30604698 1.0 0.69395302 0.30604698 -0.30604698 1.0 0.68254402 0.31745598 -0.31745598 1.0 0.67113502 0.32886498 -0.32886498 1.0 0.65972602 0.34027398 -0.34027398 1.0 0.64831702 0.35168298 -0.35168298 1.0 0.63690802 0.36309198 -0.36309198 1.0 0.62549902 0.37450098 -0.37450098 1.0 0.61409001 0.38590999 -0.38590999 1.0 0.60268101 0.39731899 -0.39731899 1.0 0.59127201 0.40872799 -0.40872799 1.0 0.57986301 0.42013699 -0.42013699 1.0 0.56845401 0.43154599 -0.43154599 1.0 0.55704501 0.44295499 -0.44295499 1.0 0.54563601 0.45436399 -0.45436399 1.0 0.53422700 0.46577300 -0.46577300 1.0 0.52281800 0.47718200 -0.47718200 1.0 0.51140900 0.48859100 -0.48859100 1.0 0.50000000 0.50000000 -0.50000000 1.0