! Pwscf input file created with ciftopw.py ! Compound: Sr2NiTeO6 &control calculation = 'bands' prefix = 'Sr2NiTeO6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5473532925237308 celldm(2) = 1.0000000000000000 celldm(3) = 0.9999248581238585 celldm(4) = 0.4998612672724571 celldm(5) = 0.4998612672724571 celldm(6) = 0.4943258258213675 nat = 10 ntyp = 4 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 Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-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 302 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.01250000 -0.00000000 1.0 0.02500000 0.02500000 -0.00000000 1.0 0.03750000 0.03750000 -0.00000000 1.0 0.05000000 0.05000000 -0.00000000 1.0 0.06250000 0.06250000 -0.00000000 1.0 0.07500000 0.07500000 -0.00000000 1.0 0.08750000 0.08750000 -0.00000000 1.0 0.10000000 0.10000000 -0.00000000 1.0 0.11250000 0.11250000 0.00000000 1.0 0.12500000 0.12500000 -0.00000000 1.0 0.13750000 0.13750000 0.00000000 1.0 0.15000000 0.15000000 -0.00000000 1.0 0.16250000 0.16250000 -0.00000000 1.0 0.17500000 0.17500000 -0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.20000000 0.20000000 -0.00000000 1.0 0.21250000 0.21250000 0.00000000 1.0 0.22500000 0.22500000 0.00000000 1.0 0.23750000 0.23750000 0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26250000 0.26250000 -0.00000000 1.0 0.27500000 0.27500000 0.00000000 1.0 0.28750000 0.28750000 -0.00000000 1.0 0.30000000 0.30000000 -0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.32500000 0.32500000 -0.00000000 1.0 0.33750000 0.33750000 -0.00000000 1.0 0.35000000 0.35000000 -0.00000000 1.0 0.36250000 0.36250000 -0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.38750000 0.38750000 0.00000000 1.0 0.40000000 0.40000000 -0.00000000 1.0 0.41250000 0.41250000 -0.00000000 1.0 0.42500000 0.42500000 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.45000000 0.45000000 0.00000000 1.0 0.46250000 0.46250000 -0.00000000 1.0 0.47500000 0.47500000 0.00000000 1.0 0.48750000 0.48750000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50887968 0.50887968 0.01776295 1.0 0.51775935 0.51775935 0.03552590 1.0 0.52663903 0.52663903 0.05328884 1.0 0.53551871 0.53551871 0.07105179 1.0 0.54439839 0.54439839 0.08881474 1.0 0.55327806 0.55327806 0.10657769 1.0 0.56215774 0.56215774 0.12434064 1.0 0.57103742 0.57103742 0.14210359 1.0 0.57991709 0.57991709 0.15986653 1.0 0.58879677 0.58879677 0.17762948 1.0 0.59767645 0.59767645 0.19539243 1.0 0.60655612 0.60655612 0.21315538 1.0 0.61543580 0.61543580 0.23091833 1.0 0.62431548 0.62431548 0.24868128 1.0 0.62431548 0.62431548 0.24868128 1.0 0.61934286 0.61934286 0.25873403 1.0 0.61437024 0.61437024 0.26878677 1.0 0.60939762 0.60939762 0.27883952 1.0 0.60442500 0.60442500 0.28889227 1.0 0.59945238 0.59945238 0.29894502 1.0 0.59447976 0.59447976 0.30899777 1.0 0.58950714 0.58950714 0.31905052 1.0 0.58453453 0.58453453 0.32910327 1.0 0.57956191 0.57956191 0.33915602 1.0 0.57458929 0.57458929 0.34920877 1.0 0.56961667 0.56961667 0.35926151 1.0 0.56464405 0.56464405 0.36931426 1.0 0.55967143 0.55967143 0.37936701 1.0 0.55469881 0.55469881 0.38941976 1.0 0.54972619 0.54972619 0.39947251 1.0 0.54475357 0.54475357 0.40952526 1.0 0.53978095 0.53978095 0.41957801 1.0 0.53480833 0.53480833 0.42963076 1.0 0.52983571 0.52983571 0.43968351 1.0 0.52486310 0.52486310 0.44973626 1.0 0.51989048 0.51989048 0.45978900 1.0 0.51491786 0.51491786 0.46984175 1.0 0.50994524 0.50994524 0.47989450 1.0 0.50497262 0.50497262 0.48994725 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50892765 0.49107235 0.50000000 1.0 0.51785531 0.48214469 0.50000000 1.0 0.52678296 0.47321704 0.50000000 1.0 0.53571061 0.46428939 0.50000000 1.0 0.54463826 0.45536174 0.50000000 1.0 0.55356592 0.44643408 0.50000000 1.0 0.56249357 0.43750643 0.50000000 1.0 0.57142122 0.42857878 0.50000000 1.0 0.58034888 0.41965112 0.50000000 1.0 0.58927653 0.41072347 0.50000000 1.0 0.59820418 0.40179582 0.50000000 1.0 0.60713184 0.39286816 0.50000000 1.0 0.61605949 0.38394051 0.50000000 1.0 0.62498714 0.37501286 0.50000000 1.0 0.63391479 0.36608521 0.50000000 1.0 0.64284245 0.35715755 0.50000000 1.0 0.65177010 0.34822990 0.50000000 1.0 0.66069775 0.33930225 0.50000000 1.0 0.66962541 0.33037459 0.50000000 1.0 0.67855306 0.32144694 0.50000000 1.0 0.68748071 0.31251929 0.50000000 1.0 0.69640836 0.30359164 0.50000000 1.0 0.70533602 0.29466398 0.50000000 1.0 0.71426367 0.28573633 0.50000000 1.0 0.72319132 0.27680868 0.50000000 1.0 0.73211898 0.26788102 0.50000000 1.0 0.74104663 0.25895337 0.50000000 1.0 0.74997428 0.25002572 0.50000000 1.0 0.25002572 -0.25002572 0.50000000 1.0 0.24109623 -0.24109623 0.50000000 1.0 0.23216674 -0.23216674 0.50000000 1.0 0.22323725 -0.22323725 0.50000000 1.0 0.21430776 -0.21430776 0.50000000 1.0 0.20537827 -0.20537827 0.50000000 1.0 0.19644878 -0.19644878 0.50000000 1.0 0.18751929 -0.18751929 0.50000000 1.0 0.17858980 -0.17858980 0.50000000 1.0 0.16966031 -0.16966031 0.50000000 1.0 0.16073082 -0.16073082 0.50000000 1.0 0.15180133 -0.15180133 0.50000000 1.0 0.14287184 -0.14287184 0.50000000 1.0 0.13394235 -0.13394235 0.50000000 1.0 0.12501286 -0.12501286 0.50000000 1.0 0.11608337 -0.11608337 0.50000000 1.0 0.10715388 -0.10715388 0.50000000 1.0 0.09822439 -0.09822439 0.50000000 1.0 0.08929490 -0.08929490 0.50000000 1.0 0.08036541 -0.08036541 0.50000000 1.0 0.07143592 -0.07143592 0.50000000 1.0 0.06250643 -0.06250643 0.50000000 1.0 0.05357694 -0.05357694 0.50000000 1.0 0.04464745 -0.04464745 0.50000000 1.0 0.03571796 -0.03571796 0.50000000 1.0 0.02678847 -0.02678847 0.50000000 1.0 0.01785898 -0.01785898 0.50000000 1.0 0.00892949 -0.00892949 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01502738 0.01502738 0.51005275 1.0 0.03005476 0.03005476 0.52010550 1.0 0.04508214 0.04508214 0.53015825 1.0 0.06010952 0.06010952 0.54021100 1.0 0.07513690 0.07513690 0.55026374 1.0 0.09016429 0.09016429 0.56031649 1.0 0.10519167 0.10519167 0.57036924 1.0 0.12021905 0.12021905 0.58042199 1.0 0.13524643 0.13524643 0.59047474 1.0 0.15027381 0.15027381 0.60052749 1.0 0.16530119 0.16530119 0.61058024 1.0 0.18032857 0.18032857 0.62063299 1.0 0.19535595 0.19535595 0.63068574 1.0 0.21038333 0.21038333 0.64073849 1.0 0.22541071 0.22541071 0.65079123 1.0 0.24043809 0.24043809 0.66084398 1.0 0.25546547 0.25546547 0.67089673 1.0 0.27049286 0.27049286 0.68094948 1.0 0.28552024 0.28552024 0.69100223 1.0 0.30054762 0.30054762 0.70105498 1.0 0.31557500 0.31557500 0.71110773 1.0 0.33060238 0.33060238 0.72116048 1.0 0.34562976 0.34562976 0.73121323 1.0 0.36065714 0.36065714 0.74126597 1.0 0.37568452 0.37568452 0.75131872 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50877825 0.49122175 -0.00000000 1.0 0.51755650 0.48244350 -0.00000000 1.0 0.52633475 0.47366525 -0.00000000 1.0 0.53511300 0.46488700 -0.00000000 1.0 0.54389125 0.45610875 -0.00000000 1.0 0.55266950 0.44733050 -0.00000000 1.0 0.56144775 0.43855225 -0.00000000 1.0 0.57022600 0.42977400 -0.00000000 1.0 0.57900425 0.42099575 -0.00000000 1.0 0.58778250 0.41221750 -0.00000000 1.0 0.59656075 0.40343925 -0.00000000 1.0 0.60533900 0.39466100 -0.00000000 1.0 0.61411726 0.38588274 -0.00000000 1.0 0.62289551 0.37710449 -0.00000000 1.0 0.37710449 -0.37710449 -0.00000000 1.0 0.36833462 -0.36833462 -0.00000000 1.0 0.35956475 -0.35956475 -0.00000000 1.0 0.35079488 -0.35079488 -0.00000000 1.0 0.34202501 -0.34202501 -0.00000000 1.0 0.33325513 -0.33325513 -0.00000000 1.0 0.32448526 -0.32448526 -0.00000000 1.0 0.31571539 -0.31571539 -0.00000000 1.0 0.30694552 -0.30694552 -0.00000000 1.0 0.29817565 -0.29817565 -0.00000000 1.0 0.28940577 -0.28940577 -0.00000000 1.0 0.28063590 -0.28063590 -0.00000000 1.0 0.27186603 -0.27186603 -0.00000000 1.0 0.26309616 -0.26309616 -0.00000000 1.0 0.25432629 -0.25432629 -0.00000000 1.0 0.24555641 -0.24555641 -0.00000000 1.0 0.23678654 -0.23678654 -0.00000000 1.0 0.22801667 -0.22801667 -0.00000000 1.0 0.21924680 -0.21924680 -0.00000000 1.0 0.21047693 -0.21047693 -0.00000000 1.0 0.20170706 -0.20170706 -0.00000000 1.0 0.19293718 -0.19293718 -0.00000000 1.0 0.18416731 -0.18416731 -0.00000000 1.0 0.17539744 -0.17539744 -0.00000000 1.0 0.16662757 -0.16662757 -0.00000000 1.0 0.15785770 -0.15785770 -0.00000000 1.0 0.14908782 -0.14908782 -0.00000000 1.0 0.14031795 -0.14031795 -0.00000000 1.0 0.13154808 -0.13154808 -0.00000000 1.0 0.12277821 -0.12277821 -0.00000000 1.0 0.11400834 -0.11400834 -0.00000000 1.0 0.10523846 -0.10523846 -0.00000000 1.0 0.09646859 -0.09646859 -0.00000000 1.0 0.08769872 -0.08769872 -0.00000000 1.0 0.07892885 -0.07892885 -0.00000000 1.0 0.07015898 -0.07015898 -0.00000000 1.0 0.06138910 -0.06138910 -0.00000000 1.0 0.05261923 -0.05261923 -0.00000000 1.0 0.04384936 -0.04384936 -0.00000000 1.0 0.03507949 -0.03507949 -0.00000000 1.0 0.02630962 -0.02630962 -0.00000000 1.0 0.01753974 -0.01753974 -0.00000000 1.0 0.00876987 -0.00876987 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01428571 0.00000000 -0.00000000 1.0 0.02857143 0.00000000 -0.00000000 1.0 0.04285714 0.00000000 -0.00000000 1.0 0.05714286 0.00000000 -0.00000000 1.0 0.07142857 0.00000000 0.00000000 1.0 0.08571429 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.11428571 0.00000000 -0.00000000 1.0 0.12857143 0.00000000 -0.00000000 1.0 0.14285714 0.00000000 0.00000000 1.0 0.15714286 0.00000000 -0.00000000 1.0 0.17142857 0.00000000 -0.00000000 1.0 0.18571429 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.21428571 0.00000000 -0.00000000 1.0 0.22857143 0.00000000 -0.00000000 1.0 0.24285714 0.00000000 0.00000000 1.0 0.25714286 0.00000000 -0.00000000 1.0 0.27142857 0.00000000 -0.00000000 1.0 0.28571429 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.31428571 0.00000000 -0.00000000 1.0 0.32857143 -0.00000000 -0.00000000 1.0 0.34285714 0.00000000 -0.00000000 1.0 0.35714286 -0.00000000 -0.00000000 1.0 0.37142857 0.00000000 -0.00000000 1.0 0.38571429 0.00000000 0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.41428571 0.00000000 -0.00000000 1.0 0.42857143 0.00000000 -0.00000000 1.0 0.44285714 0.00000000 -0.00000000 1.0 0.45714286 0.00000000 -0.00000000 1.0 0.47142857 -0.00000000 -0.00000000 1.0 0.48571429 0.00000000 0.00000000 1.0 0.50000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48750000 0.00000000 0.48750000 1.0 0.47500000 -0.00000000 0.47500000 1.0 0.46250000 0.00000000 0.46250000 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43750000 0.00000000 0.43750000 1.0 0.42500000 0.00000000 0.42500000 1.0 0.41250000 0.00000000 0.41250000 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38750000 0.00000000 0.38750000 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36250000 0.00000000 0.36250000 1.0 0.35000000 0.00000000 0.35000000 1.0 0.33750000 0.00000000 0.33750000 1.0 0.32500000 0.00000000 0.32500000 1.0 0.31250000 -0.00000000 0.31250000 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28750000 0.00000000 0.28750000 1.0 0.27500000 0.00000000 0.27500000 1.0 0.26250000 0.00000000 0.26250000 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23750000 0.00000000 0.23750000 1.0 0.22500000 0.00000000 0.22500000 1.0 0.21250000 -0.00000000 0.21250000 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18750000 0.00000000 0.18750000 1.0 0.17500000 -0.00000000 0.17500000 1.0 0.16250000 0.00000000 0.16250000 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13750000 -0.00000000 0.13750000 1.0 0.12500000 0.00000000 0.12500000 1.0 0.11250000 0.00000000 0.11250000 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08750000 0.00000000 0.08750000 1.0 0.07500000 -0.00000000 0.07500000 1.0 0.06250000 -0.00000000 0.06250000 1.0 0.05000000 0.00000000 0.05000000 1.0 0.03750000 0.00000000 0.03750000 1.0 0.02500000 -0.00000000 0.02500000 1.0 0.01250000 0.00000000 0.01250000 1.0 0.00000000 0.00000000 0.00000000 1.0