! Pwscf input file created with ciftopw.py ! Compound: ZrSn2 &control calculation = 'bands' prefix = 'ZrSn2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0342476005292980 celldm(2) = 0.8278786917882976 celldm(3) = 0.8058123815487078 celldm(4) = 0.2508688701467824 celldm(5) = 0.5981233895211815 celldm(6) = 0.6257254500788857 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 250.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 367 0.00000000 0.00000000 0.00000000 1.0 0.01515152 -0.00000000 0.01515152 1.0 0.03030303 -0.00000000 0.03030303 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.07575758 -0.00000000 0.07575758 1.0 0.09090909 -0.00000000 0.09090909 1.0 0.10606061 -0.00000000 0.10606061 1.0 0.12121212 -0.00000000 0.12121212 1.0 0.13636364 -0.00000000 0.13636364 1.0 0.15151515 -0.00000000 0.15151515 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.18181818 -0.00000000 0.18181818 1.0 0.19696970 -0.00000000 0.19696970 1.0 0.21212121 -0.00000000 0.21212121 1.0 0.22727273 -0.00000000 0.22727273 1.0 0.24242424 -0.00000000 0.24242424 1.0 0.25757576 -0.00000000 0.25757576 1.0 0.27272727 -0.00000000 0.27272727 1.0 0.28787879 -0.00000000 0.28787879 1.0 0.30303030 -0.00000000 0.30303030 1.0 0.31818182 -0.00000000 0.31818182 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.34848485 -0.00000000 0.34848485 1.0 0.36363636 -0.00000000 0.36363636 1.0 0.37878788 -0.00000000 0.37878788 1.0 0.39393939 -0.00000000 0.39393939 1.0 0.40909091 -0.00000000 0.40909091 1.0 0.42424242 -0.00000000 0.42424242 1.0 0.43939394 -0.00000000 0.43939394 1.0 0.45454545 -0.00000000 0.45454545 1.0 0.46969697 -0.00000000 0.46969697 1.0 0.48484848 -0.00000000 0.48484848 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.51562500 0.01562500 0.50000000 1.0 0.53125000 0.03125000 0.50000000 1.0 0.54687500 0.04687500 0.50000000 1.0 0.56250000 0.06250000 0.50000000 1.0 0.57812500 0.07812500 0.50000000 1.0 0.59375000 0.09375000 0.50000000 1.0 0.60937500 0.10937500 0.50000000 1.0 0.62500000 0.12500000 0.50000000 1.0 0.64062500 0.14062500 0.50000000 1.0 0.65625000 0.15625000 0.50000000 1.0 0.67187500 0.17187500 0.50000000 1.0 0.68750000 0.18750000 0.50000000 1.0 0.70312500 0.20312500 0.50000000 1.0 0.71875000 0.21875000 0.50000000 1.0 0.73437500 0.23437500 0.50000000 1.0 0.75000000 0.25000000 0.50000000 1.0 0.76562500 0.26562500 0.50000000 1.0 0.78125000 0.28125000 0.50000000 1.0 0.79687500 0.29687500 0.50000000 1.0 0.81250000 0.31250000 0.50000000 1.0 0.82812500 0.32812500 0.50000000 1.0 0.84375000 0.34375000 0.50000000 1.0 0.85937500 0.35937500 0.50000000 1.0 0.87500000 0.37500000 0.50000000 1.0 0.89062500 0.39062500 0.50000000 1.0 0.90625000 0.40625000 0.50000000 1.0 0.92187500 0.42187500 0.50000000 1.0 0.93750000 0.43750000 0.50000000 1.0 0.95312500 0.45312500 0.50000000 1.0 0.96875000 0.46875000 0.50000000 1.0 0.98437500 0.48437500 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.98484848 0.50000000 0.48484848 1.0 0.96969697 0.50000000 0.46969697 1.0 0.95454545 0.50000000 0.45454545 1.0 0.93939394 0.50000000 0.43939394 1.0 0.92424242 0.50000000 0.42424242 1.0 0.90909091 0.50000000 0.40909091 1.0 0.89393939 0.50000000 0.39393939 1.0 0.87878788 0.50000000 0.37878788 1.0 0.86363636 0.50000000 0.36363636 1.0 0.84848485 0.50000000 0.34848485 1.0 0.83333333 0.50000000 0.33333333 1.0 0.81818182 0.50000000 0.31818182 1.0 0.80303030 0.50000000 0.30303030 1.0 0.78787879 0.50000000 0.28787879 1.0 0.77272727 0.50000000 0.27272727 1.0 0.75757576 0.50000000 0.25757576 1.0 0.74242424 0.50000000 0.24242424 1.0 0.72727273 0.50000000 0.22727273 1.0 0.71212121 0.50000000 0.21212121 1.0 0.69696970 0.50000000 0.19696970 1.0 0.68181818 0.50000000 0.18181818 1.0 0.66666667 0.50000000 0.16666667 1.0 0.65151515 0.50000000 0.15151515 1.0 0.63636364 0.50000000 0.13636364 1.0 0.62121212 0.50000000 0.12121212 1.0 0.60606061 0.50000000 0.10606061 1.0 0.59090909 0.50000000 0.09090909 1.0 0.57575758 0.50000000 0.07575758 1.0 0.56060606 0.50000000 0.06060606 1.0 0.54545455 0.50000000 0.04545455 1.0 0.53030303 0.50000000 0.03030303 1.0 0.51515152 0.50000000 0.01515152 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48437500 0.48437500 0.00000000 1.0 0.46875000 0.46875000 0.00000000 1.0 0.45312500 0.45312500 0.00000000 1.0 0.43750000 0.43750000 0.00000000 1.0 0.42187500 0.42187500 0.00000000 1.0 0.40625000 0.40625000 0.00000000 1.0 0.39062500 0.39062500 0.00000000 1.0 0.37500000 0.37500000 0.00000000 1.0 0.35937500 0.35937500 0.00000000 1.0 0.34375000 0.34375000 0.00000000 1.0 0.32812500 0.32812500 0.00000000 1.0 0.31250000 0.31250000 0.00000000 1.0 0.29687500 0.29687500 0.00000000 1.0 0.28125000 0.28125000 0.00000000 1.0 0.26562500 0.26562500 0.00000000 1.0 0.25000000 0.25000000 0.00000000 1.0 0.23437500 0.23437500 0.00000000 1.0 0.21875000 0.21875000 0.00000000 1.0 0.20312500 0.20312500 0.00000000 1.0 0.18750000 0.18750000 0.00000000 1.0 0.17187500 0.17187500 0.00000000 1.0 0.15625000 0.15625000 0.00000000 1.0 0.14062500 0.14062500 0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.10937500 0.10937500 0.00000000 1.0 0.09375000 0.09375000 0.00000000 1.0 0.07812500 0.07812500 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.04687500 0.04687500 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.01562500 0.01562500 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00888460 0.00888460 1.0 0.00000000 0.01776920 0.01776920 1.0 0.00000000 0.02665380 0.02665380 1.0 0.00000000 0.03553839 0.03553839 1.0 0.00000000 0.04442299 0.04442299 1.0 0.00000000 0.05330759 0.05330759 1.0 0.00000000 0.06219219 0.06219219 1.0 0.00000000 0.07107679 0.07107679 1.0 0.00000000 0.07996139 0.07996139 1.0 0.00000000 0.08884599 0.08884599 1.0 0.00000000 0.09773059 0.09773059 1.0 0.00000000 0.10661518 0.10661518 1.0 0.00000000 0.11549978 0.11549978 1.0 0.00000000 0.12438438 0.12438438 1.0 0.00000000 0.13326898 0.13326898 1.0 0.00000000 0.14215358 0.14215358 1.0 0.00000000 0.15103818 0.15103818 1.0 0.00000000 0.15992278 0.15992278 1.0 0.00000000 0.16880737 0.16880737 1.0 0.00000000 0.17769197 0.17769197 1.0 0.00000000 0.18657657 0.18657657 1.0 0.00000000 0.19546117 0.19546117 1.0 0.00000000 0.20434577 0.20434577 1.0 0.00000000 0.21323037 0.21323037 1.0 0.00000000 0.22211497 0.22211497 1.0 0.00000000 0.23099957 0.23099957 1.0 0.00000000 0.23988416 0.23988416 1.0 0.00000000 0.24876876 0.24876876 1.0 0.00000000 0.25765336 0.25765336 1.0 0.00000000 0.26653796 0.26653796 1.0 0.00000000 0.27542256 0.27542256 1.0 0.00000000 0.28430716 0.28430716 1.0 0.00000000 0.29319176 0.29319176 1.0 0.00000000 0.30207636 0.30207636 1.0 0.00000000 0.31096095 0.31096095 1.0 0.00000000 0.31984555 0.31984555 1.0 0.00000000 0.32873015 0.32873015 1.0 0.00000000 0.33761475 0.33761475 1.0 0.00000000 0.34649935 0.34649935 1.0 0.00000000 0.35538395 0.35538395 1.0 0.00000000 0.36426855 0.36426855 1.0 0.00000000 0.37315314 0.37315314 1.0 0.00000000 0.38203774 0.38203774 1.0 0.00000000 0.39092234 0.39092234 1.0 0.00000000 0.39980694 0.39980694 1.0 0.00000000 0.40869154 0.40869154 1.0 0.00000000 0.41757614 0.41757614 1.0 0.00000000 0.41757614 0.41757614 1.0 0.01282051 0.41312442 0.42594493 1.0 0.02564103 0.40867269 0.43431372 1.0 0.03846154 0.40422097 0.44268251 1.0 0.05128205 0.39976925 0.45105130 1.0 0.06410256 0.39531753 0.45942009 1.0 0.07692308 0.39086580 0.46778888 1.0 0.08974359 0.38641408 0.47615767 1.0 0.10256410 0.38196236 0.48452646 1.0 0.11538462 0.37751064 0.49289525 1.0 0.12820513 0.37305891 0.50126404 1.0 0.14102564 0.36860719 0.50963283 1.0 0.15384615 0.36415547 0.51800162 1.0 0.16666667 0.35970374 0.52637041 1.0 0.17948718 0.35525202 0.53473920 1.0 0.19230769 0.35080030 0.54310799 1.0 0.20512821 0.34634858 0.55147678 1.0 0.21794872 0.34189685 0.55984557 1.0 0.23076923 0.33744513 0.56821436 1.0 0.24358974 0.33299341 0.57658315 1.0 0.25641026 0.32854169 0.58495194 1.0 0.26923077 0.32408996 0.59332073 1.0 0.28205128 0.31963824 0.60168952 1.0 0.29487179 0.31518652 0.61005831 1.0 0.30769231 0.31073480 0.61842710 1.0 0.32051282 0.30628307 0.62679589 1.0 0.33333333 0.30183135 0.63516468 1.0 0.34615385 0.29737963 0.64353348 1.0 0.35897436 0.29292791 0.65190227 1.0 0.37179487 0.28847618 0.66027106 1.0 0.38461538 0.28402446 0.66863985 1.0 0.39743590 0.27957274 0.67700864 1.0 0.41025641 0.27512102 0.68537743 1.0 0.42307692 0.27066929 0.69374622 1.0 0.43589744 0.26621757 0.70211501 1.0 0.44871795 0.26176585 0.71048380 1.0 0.46153846 0.25731413 0.71885259 1.0 0.47435897 0.25286240 0.72722138 1.0 0.48717949 0.24841068 0.73559017 1.0 0.50000000 0.24395896 0.74395896 1.0 0.50000000 0.24395896 0.74395896 1.0 0.50000000 0.23524614 0.73524614 1.0 0.50000000 0.22653332 0.72653332 1.0 0.50000000 0.21782050 0.71782050 1.0 0.50000000 0.20910768 0.70910768 1.0 0.50000000 0.20039486 0.70039486 1.0 0.50000000 0.19168204 0.69168204 1.0 0.50000000 0.18296922 0.68296922 1.0 0.50000000 0.17425640 0.67425640 1.0 0.50000000 0.16554358 0.66554358 1.0 0.50000000 0.15683076 0.65683076 1.0 0.50000000 0.14811794 0.64811794 1.0 0.50000000 0.13940512 0.63940512 1.0 0.50000000 0.13069230 0.63069230 1.0 0.50000000 0.12197948 0.62197948 1.0 0.50000000 0.11326666 0.61326666 1.0 0.50000000 0.10455384 0.60455384 1.0 0.50000000 0.09584102 0.59584102 1.0 0.50000000 0.08712820 0.58712820 1.0 0.50000000 0.07841538 0.57841538 1.0 0.50000000 0.06970256 0.56970256 1.0 0.50000000 0.06098974 0.56098974 1.0 0.50000000 0.05227692 0.55227692 1.0 0.50000000 0.04356410 0.54356410 1.0 0.50000000 0.03485128 0.53485128 1.0 0.50000000 0.02613846 0.52613846 1.0 0.50000000 0.01742564 0.51742564 1.0 0.50000000 0.00871282 0.50871282 1.0 0.50000000 -0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50824239 0.50824239 1.0 1.00000000 0.51648477 0.51648477 1.0 1.00000000 0.52472716 0.52472716 1.0 1.00000000 0.53296954 0.53296954 1.0 1.00000000 0.54121193 0.54121193 1.0 1.00000000 0.54945432 0.54945432 1.0 1.00000000 0.55769670 0.55769670 1.0 1.00000000 0.56593909 0.56593909 1.0 1.00000000 0.57418148 0.57418148 1.0 1.00000000 0.58242386 0.58242386 1.0 0.00000000 0.41757614 0.41757614 1.0 0.01351351 0.42672384 0.41321032 1.0 0.02702703 0.43587154 0.40884451 1.0 0.04054054 0.44501924 0.40447870 1.0 0.05405405 0.45416694 0.40011288 1.0 0.06756757 0.46331464 0.39574707 1.0 0.08108108 0.47246234 0.39138126 1.0 0.09459459 0.48161004 0.38701544 1.0 0.10810811 0.49075774 0.38264963 1.0 0.12162162 0.49990544 0.37828382 1.0 0.13513514 0.50905314 0.37391800 1.0 0.14864865 0.51820084 0.36955219 1.0 0.16216216 0.52734854 0.36518638 1.0 0.17567568 0.53649624 0.36082056 1.0 0.18918919 0.54564394 0.35645475 1.0 0.20270270 0.55479164 0.35208894 1.0 0.21621622 0.56393934 0.34772312 1.0 0.22972973 0.57308704 0.34335731 1.0 0.24324324 0.58223474 0.33899150 1.0 0.25675676 0.59138244 0.33462568 1.0 0.27027027 0.60053014 0.33025987 1.0 0.28378378 0.60967784 0.32589406 1.0 0.29729730 0.61882554 0.32152824 1.0 0.31081081 0.62797324 0.31716243 1.0 0.32432432 0.63712094 0.31279662 1.0 0.33783784 0.64626864 0.30843080 1.0 0.35135135 0.65541634 0.30406499 1.0 0.36486486 0.66456404 0.29969918 1.0 0.37837838 0.67371174 0.29533336 1.0 0.39189189 0.68285944 0.29096755 1.0 0.40540541 0.69200714 0.28660174 1.0 0.41891892 0.70115484 0.28223592 1.0 0.43243243 0.71030254 0.27787011 1.0 0.44594595 0.71945024 0.27350430 1.0 0.45945946 0.72859794 0.26913848 1.0 0.47297297 0.73774564 0.26477267 1.0 0.48648649 0.74689334 0.26040686 1.0 0.50000000 0.75604104 0.25604104 1.0 0.50000000 0.75604104 0.25604104 1.0 0.50000000 0.74721204 0.24721204 1.0 0.50000000 0.73838304 0.23838304 1.0 0.50000000 0.72955404 0.22955404 1.0 0.50000000 0.72072504 0.22072504 1.0 0.50000000 0.71189603 0.21189603 1.0 0.50000000 0.70306703 0.20306703 1.0 0.50000000 0.69423803 0.19423803 1.0 0.50000000 0.68540903 0.18540903 1.0 0.50000000 0.67658003 0.17658003 1.0 0.50000000 0.66775103 0.16775103 1.0 0.50000000 0.65892203 0.15892203 1.0 0.50000000 0.65009302 0.15009302 1.0 0.50000000 0.64126402 0.14126402 1.0 0.50000000 0.63243502 0.13243502 1.0 0.50000000 0.62360602 0.12360602 1.0 0.50000000 0.61477702 0.11477702 1.0 0.50000000 0.60594802 0.10594802 1.0 0.50000000 0.59711902 0.09711902 1.0 0.50000000 0.58829001 0.08829001 1.0 0.50000000 0.57946101 0.07946101 1.0 0.50000000 0.57063201 0.07063201 1.0 0.50000000 0.56180301 0.06180301 1.0 0.50000000 0.55297401 0.05297401 1.0 0.50000000 0.54414501 0.04414501 1.0 0.50000000 0.53531601 0.03531601 1.0 0.50000000 0.52648700 0.02648700 1.0 0.50000000 0.51765800 0.01765800 1.0 0.50000000 0.50882900 0.00882900 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48611111 0.48611111 0.48611111 1.0 0.47222222 0.47222222 0.47222222 1.0 0.45833333 0.45833333 0.45833333 1.0 0.44444444 0.44444444 0.44444444 1.0 0.43055556 0.43055556 0.43055556 1.0 0.41666667 0.41666667 0.41666667 1.0 0.40277778 0.40277778 0.40277778 1.0 0.38888889 0.38888889 0.38888889 1.0 0.37500000 0.37500000 0.37500000 1.0 0.36111111 0.36111111 0.36111111 1.0 0.34722222 0.34722222 0.34722222 1.0 0.33333333 0.33333333 0.33333333 1.0 0.31944444 0.31944444 0.31944444 1.0 0.30555556 0.30555556 0.30555556 1.0 0.29166667 0.29166667 0.29166667 1.0 0.27777778 0.27777778 0.27777778 1.0 0.26388889 0.26388889 0.26388889 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23611111 0.23611111 0.23611111 1.0 0.22222222 0.22222222 0.22222222 1.0 0.20833333 0.20833333 0.20833333 1.0 0.19444444 0.19444444 0.19444444 1.0 0.18055556 0.18055556 0.18055556 1.0 0.16666667 0.16666667 0.16666667 1.0 0.15277778 0.15277778 0.15277778 1.0 0.13888889 0.13888889 0.13888889 1.0 0.12500000 0.12500000 0.12500000 1.0 0.11111111 0.11111111 0.11111111 1.0 0.09722222 0.09722222 0.09722222 1.0 0.08333333 0.08333333 0.08333333 1.0 0.06944444 0.06944444 0.06944444 1.0 0.05555556 0.05555556 0.05555556 1.0 0.04166667 0.04166667 0.04166667 1.0 0.02777778 0.02777778 0.02777778 1.0 0.01388889 0.01388889 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0