! Pwscf input file created with ciftopw.py ! Compound: Nb4Co2PdSe12 &control calculation = 'bands' prefix = 'Nb4Co2PdSe12' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5789708400429401 celldm(2) = 1.0000000000000000 celldm(3) = 2.8708353587577955 celldm(4) = 0.3008677378573956 celldm(5) = 0.3008677378573956 celldm(6) = 0.8693991288294335 nat = 19 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 545.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Co 58.9332 Co.rel-pbe-oncvpsp.UPF Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 352 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.09615385 0.09615385 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 0.13461538 -0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.17307692 0.17307692 -0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.21153846 0.21153846 -0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26923077 0.26923077 -0.00000000 1.0 0.28846154 0.28846154 0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.32692308 0.32692308 0.00000000 1.0 0.34615385 0.34615385 -0.00000000 1.0 0.36538462 0.36538462 -0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.40384615 0.40384615 0.00000000 1.0 0.42307692 0.42307692 -0.00000000 1.0 0.44230769 0.44230769 -0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.48076923 0.48076923 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50440457 0.50440457 0.04202775 1.0 0.50440457 0.50440457 0.04202775 1.0 0.50385400 0.50385400 0.09927428 1.0 0.50330343 0.50330343 0.15652082 1.0 0.50275286 0.50275286 0.21376735 1.0 0.50220228 0.50220228 0.27101388 1.0 0.50165171 0.50165171 0.32826041 1.0 0.50110114 0.50110114 0.38550694 1.0 0.50055057 0.50055057 0.44275347 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50533443 0.49466557 0.50000000 1.0 0.51066886 0.48933114 0.50000000 1.0 0.51600329 0.48399671 0.50000000 1.0 0.52133772 0.47866228 0.50000000 1.0 0.52667215 0.47332785 0.50000000 1.0 0.53200658 0.46799342 0.50000000 1.0 0.53734101 0.46265899 0.50000000 1.0 0.54267544 0.45732456 0.50000000 1.0 0.54800987 0.45199013 0.50000000 1.0 0.55334430 0.44665570 0.50000000 1.0 0.55867873 0.44132127 0.50000000 1.0 0.56401316 0.43598684 0.50000000 1.0 0.56934759 0.43065241 0.50000000 1.0 0.57468202 0.42531798 0.50000000 1.0 0.58001646 0.41998354 0.50000000 1.0 0.58535089 0.41464911 0.50000000 1.0 0.59068532 0.40931468 0.50000000 1.0 0.59601975 0.40398025 0.50000000 1.0 0.60135418 0.39864582 0.50000000 1.0 0.60668861 0.39331139 0.50000000 1.0 0.61202304 0.38797696 0.50000000 1.0 0.61735747 0.38264253 0.50000000 1.0 0.62269190 0.37730810 0.50000000 1.0 0.62802633 0.37197367 0.50000000 1.0 0.63336076 0.36663924 0.50000000 1.0 0.63869519 0.36130481 0.50000000 1.0 0.64402962 0.35597038 0.50000000 1.0 0.64936405 0.35063595 0.50000000 1.0 0.65469848 0.34530152 0.50000000 1.0 0.66003291 0.33996709 0.50000000 1.0 0.66536734 0.33463266 0.50000000 1.0 0.67070177 0.32929823 0.50000000 1.0 0.67603620 0.32396380 0.50000000 1.0 0.68137063 0.31862937 0.50000000 1.0 0.68670506 0.31329494 0.50000000 1.0 0.69203949 0.30796051 0.50000000 1.0 0.69737392 0.30262608 0.50000000 1.0 0.70270835 0.29729165 0.50000000 1.0 0.70804278 0.29195722 0.50000000 1.0 0.71337721 0.28662279 0.50000000 1.0 0.71871164 0.28128836 0.50000000 1.0 0.72404607 0.27595393 0.50000000 1.0 0.72938050 0.27061950 0.50000000 1.0 0.73471493 0.26528507 0.50000000 1.0 0.26528507 -0.26528507 0.50000000 1.0 0.25987108 -0.25987108 0.50000000 1.0 0.25445710 -0.25445710 0.50000000 1.0 0.24904312 -0.24904312 0.50000000 1.0 0.24362914 -0.24362914 0.50000000 1.0 0.23821516 -0.23821516 0.50000000 1.0 0.23280118 -0.23280118 0.50000000 1.0 0.22738720 -0.22738720 0.50000000 1.0 0.22197322 -0.22197322 0.50000000 1.0 0.21655924 -0.21655924 0.50000000 1.0 0.21114526 -0.21114526 0.50000000 1.0 0.20573128 -0.20573128 0.50000000 1.0 0.20031729 -0.20031729 0.50000000 1.0 0.19490331 -0.19490331 0.50000000 1.0 0.18948933 -0.18948933 0.50000000 1.0 0.18407535 -0.18407535 0.50000000 1.0 0.17866137 -0.17866137 0.50000000 1.0 0.17324739 -0.17324739 0.50000000 1.0 0.16783341 -0.16783341 0.50000000 1.0 0.16241943 -0.16241943 0.50000000 1.0 0.15700545 -0.15700545 0.50000000 1.0 0.15159147 -0.15159147 0.50000000 1.0 0.14617748 -0.14617748 0.50000000 1.0 0.14076350 -0.14076350 0.50000000 1.0 0.13534952 -0.13534952 0.50000000 1.0 0.12993554 -0.12993554 0.50000000 1.0 0.12452156 -0.12452156 0.50000000 1.0 0.11910758 -0.11910758 0.50000000 1.0 0.11369360 -0.11369360 0.50000000 1.0 0.10827962 -0.10827962 0.50000000 1.0 0.10286564 -0.10286564 0.50000000 1.0 0.09745166 -0.09745166 0.50000000 1.0 0.09203768 -0.09203768 0.50000000 1.0 0.08662369 -0.08662369 0.50000000 1.0 0.08120971 -0.08120971 0.50000000 1.0 0.07579573 -0.07579573 0.50000000 1.0 0.07038175 -0.07038175 0.50000000 1.0 0.06496777 -0.06496777 0.50000000 1.0 0.05955379 -0.05955379 0.50000000 1.0 0.05413981 -0.05413981 0.50000000 1.0 0.04872583 -0.04872583 0.50000000 1.0 0.04331185 -0.04331185 0.50000000 1.0 0.03789787 -0.03789787 0.50000000 1.0 0.03248389 -0.03248389 0.50000000 1.0 0.02706990 -0.02706990 0.50000000 1.0 0.02165592 -0.02165592 0.50000000 1.0 0.01624194 -0.01624194 0.50000000 1.0 0.01082796 -0.01082796 0.50000000 1.0 0.00541398 -0.00541398 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01982382 0.01982382 0.51831889 1.0 0.03964763 0.03964763 0.53663778 1.0 0.05947145 0.05947145 0.55495667 1.0 0.07929527 0.07929527 0.57327556 1.0 0.09911909 0.09911909 0.59159445 1.0 0.11894290 0.11894290 0.60991334 1.0 0.13876672 0.13876672 0.62823223 1.0 0.15859054 0.15859054 0.64655112 1.0 0.17841435 0.17841435 0.66487001 1.0 0.19823817 0.19823817 0.68318890 1.0 0.21806199 0.21806199 0.70150779 1.0 0.23788581 0.23788581 0.71982668 1.0 0.25770962 0.25770962 0.73814557 1.0 0.27753344 0.27753344 0.75646446 1.0 0.29735726 0.29735726 0.77478335 1.0 0.31718108 0.31718108 0.79310224 1.0 0.33700489 0.33700489 0.81142113 1.0 0.35682871 0.35682871 0.82974002 1.0 0.37665253 0.37665253 0.84805891 1.0 0.39647634 0.39647634 0.86637780 1.0 0.41630016 0.41630016 0.88469669 1.0 0.43612398 0.43612398 0.90301558 1.0 0.45594780 0.45594780 0.92133447 1.0 0.47577161 0.47577161 0.93965336 1.0 0.49559543 0.49559543 0.95797225 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50536422 0.49463578 -0.00000000 1.0 0.51072844 0.48927156 -0.00000000 1.0 0.51609267 0.48390733 -0.00000000 1.0 0.52145689 0.47854311 -0.00000000 1.0 0.52682111 0.47317889 -0.00000000 1.0 0.53218533 0.46781467 -0.00000000 1.0 0.53754955 0.46245045 -0.00000000 1.0 0.54291377 0.45708623 -0.00000000 1.0 0.54827800 0.45172200 -0.00000000 1.0 0.55364222 0.44635778 -0.00000000 1.0 0.55900644 0.44099356 -0.00000000 1.0 0.56437066 0.43562934 -0.00000000 1.0 0.56973488 0.43026512 -0.00000000 1.0 0.57509910 0.42490090 -0.00000000 1.0 0.58046333 0.41953667 -0.00000000 1.0 0.58582755 0.41417245 -0.00000000 1.0 0.59119177 0.40880823 -0.00000000 1.0 0.59655599 0.40344401 -0.00000000 1.0 0.60192021 0.39807979 -0.00000000 1.0 0.60728444 0.39271556 -0.00000000 1.0 0.61264866 0.38735134 -0.00000000 1.0 0.61801288 0.38198712 -0.00000000 1.0 0.62337710 0.37662290 -0.00000000 1.0 0.62874132 0.37125868 -0.00000000 1.0 0.63410554 0.36589446 -0.00000000 1.0 0.63946977 0.36053023 -0.00000000 1.0 0.64483399 0.35516601 -0.00000000 1.0 0.65019821 0.34980179 -0.00000000 1.0 0.65556243 0.34443757 -0.00000000 1.0 0.66092665 0.33907335 -0.00000000 1.0 0.66629087 0.33370913 -0.00000000 1.0 0.67165510 0.32834490 -0.00000000 1.0 0.67701932 0.32298068 -0.00000000 1.0 0.68238354 0.31761646 -0.00000000 1.0 0.68774776 0.31225224 -0.00000000 1.0 0.69311198 0.30688802 -0.00000000 1.0 0.69847621 0.30152379 -0.00000000 1.0 0.70384043 0.29615957 -0.00000000 1.0 0.70920465 0.29079535 -0.00000000 1.0 0.71456887 0.28543113 -0.00000000 1.0 0.71993309 0.28006691 -0.00000000 1.0 0.72529731 0.27470269 -0.00000000 1.0 0.73066154 0.26933846 -0.00000000 1.0 0.26933846 -0.26933846 0.00000000 1.0 0.26395169 -0.26395169 0.00000000 1.0 0.25856493 -0.25856493 0.00000000 1.0 0.25317816 -0.25317816 0.00000000 1.0 0.24779139 -0.24779139 0.00000000 1.0 0.24240462 -0.24240462 0.00000000 1.0 0.23701785 -0.23701785 0.00000000 1.0 0.23163108 -0.23163108 0.00000000 1.0 0.22624431 -0.22624431 0.00000000 1.0 0.22085754 -0.22085754 0.00000000 1.0 0.21547077 -0.21547077 0.00000000 1.0 0.21008400 -0.21008400 0.00000000 1.0 0.20469723 -0.20469723 0.00000000 1.0 0.19931046 -0.19931046 0.00000000 1.0 0.19392369 -0.19392369 0.00000000 1.0 0.18853692 -0.18853692 0.00000000 1.0 0.18315016 -0.18315016 0.00000000 1.0 0.17776339 -0.17776339 0.00000000 1.0 0.17237662 -0.17237662 0.00000000 1.0 0.16698985 -0.16698985 0.00000000 1.0 0.16160308 -0.16160308 0.00000000 1.0 0.15621631 -0.15621631 0.00000000 1.0 0.15082954 -0.15082954 0.00000000 1.0 0.14544277 -0.14544277 0.00000000 1.0 0.14005600 -0.14005600 0.00000000 1.0 0.13466923 -0.13466923 0.00000000 1.0 0.12928246 -0.12928246 0.00000000 1.0 0.12389569 -0.12389569 0.00000000 1.0 0.11850892 -0.11850892 0.00000000 1.0 0.11312215 -0.11312215 0.00000000 1.0 0.10773539 -0.10773539 0.00000000 1.0 0.10234862 -0.10234862 0.00000000 1.0 0.09696185 -0.09696185 0.00000000 1.0 0.09157508 -0.09157508 0.00000000 1.0 0.08618831 -0.08618831 0.00000000 1.0 0.08080154 -0.08080154 0.00000000 1.0 0.07541477 -0.07541477 0.00000000 1.0 0.07002800 -0.07002800 0.00000000 1.0 0.06464123 -0.06464123 0.00000000 1.0 0.05925446 -0.05925446 0.00000000 1.0 0.05386769 -0.05386769 0.00000000 1.0 0.04848092 -0.04848092 0.00000000 1.0 0.04309415 -0.04309415 0.00000000 1.0 0.03770738 -0.03770738 0.00000000 1.0 0.03232062 -0.03232062 0.00000000 1.0 0.02693385 -0.02693385 0.00000000 1.0 0.02154708 -0.02154708 0.00000000 1.0 0.01616031 -0.01616031 0.00000000 1.0 0.01077354 -0.01077354 0.00000000 1.0 0.00538677 -0.00538677 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01041667 0.00000000 0.00000000 1.0 0.02083333 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04166667 0.00000000 0.00000000 1.0 0.05208333 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07291667 0.00000000 0.00000000 1.0 0.08333333 0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10416667 0.00000000 0.00000000 1.0 0.11458333 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.13541667 0.00000000 0.00000000 1.0 0.14583333 0.00000000 0.00000000 1.0 0.15625000 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17708333 0.00000000 0.00000000 1.0 0.18750000 0.00000000 0.00000000 1.0 0.19791667 0.00000000 0.00000000 1.0 0.20833333 0.00000000 0.00000000 1.0 0.21875000 0.00000000 0.00000000 1.0 0.22916667 0.00000000 0.00000000 1.0 0.23958333 0.00000000 -0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.26041667 0.00000000 0.00000000 1.0 0.27083333 0.00000000 0.00000000 1.0 0.28125000 0.00000000 0.00000000 1.0 0.29166667 0.00000000 0.00000000 1.0 0.30208333 0.00000000 0.00000000 1.0 0.31250000 0.00000000 0.00000000 1.0 0.32291667 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34375000 0.00000000 0.00000000 1.0 0.35416667 0.00000000 0.00000000 1.0 0.36458333 0.00000000 0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.38541667 0.00000000 0.00000000 1.0 0.39583333 0.00000000 0.00000000 1.0 0.40625000 0.00000000 0.00000000 1.0 0.41666667 0.00000000 0.00000000 1.0 0.42708333 0.00000000 0.00000000 1.0 0.43750000 0.00000000 0.00000000 1.0 0.44791667 0.00000000 0.00000000 1.0 0.45833333 0.00000000 0.00000000 1.0 0.46875000 0.00000000 0.00000000 1.0 0.47916667 0.00000000 -0.00000000 1.0 0.48958333 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48958333 0.00000000 0.48958333 1.0 0.47916667 0.00000000 0.47916667 1.0 0.46875000 0.00000000 0.46875000 1.0 0.45833333 0.00000000 0.45833333 1.0 0.44791667 0.00000000 0.44791667 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42708333 0.00000000 0.42708333 1.0 0.41666667 0.00000000 0.41666667 1.0 0.40625000 0.00000000 0.40625000 1.0 0.39583333 0.00000000 0.39583333 1.0 0.38541667 0.00000000 0.38541667 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36458333 0.00000000 0.36458333 1.0 0.35416667 0.00000000 0.35416667 1.0 0.34375000 0.00000000 0.34375000 1.0 0.33333333 0.00000000 0.33333333 1.0 0.32291667 0.00000000 0.32291667 1.0 0.31250000 0.00000000 0.31250000 1.0 0.30208333 0.00000000 0.30208333 1.0 0.29166667 0.00000000 0.29166667 1.0 0.28125000 0.00000000 0.28125000 1.0 0.27083333 0.00000000 0.27083333 1.0 0.26041667 0.00000000 0.26041667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23958333 0.00000000 0.23958333 1.0 0.22916667 -0.00000000 0.22916667 1.0 0.21875000 0.00000000 0.21875000 1.0 0.20833333 0.00000000 0.20833333 1.0 0.19791667 0.00000000 0.19791667 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17708333 0.00000000 0.17708333 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15625000 0.00000000 0.15625000 1.0 0.14583333 -0.00000000 0.14583333 1.0 0.13541667 0.00000000 0.13541667 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11458333 0.00000000 0.11458333 1.0 0.10416667 -0.00000000 0.10416667 1.0 0.09375000 -0.00000000 0.09375000 1.0 0.08333333 0.00000000 0.08333333 1.0 0.07291667 -0.00000000 0.07291667 1.0 0.06250000 0.00000000 0.06250000 1.0 0.05208333 0.00000000 0.05208333 1.0 0.04166667 -0.00000000 0.04166667 1.0 0.03125000 0.00000000 0.03125000 1.0 0.02083333 -0.00000000 0.02083333 1.0 0.01041667 0.00000000 0.01041667 1.0 0.00000000 0.00000000 0.00000000 1.0