! Pwscf input file created with ciftopw.py ! Compound: CrHg5O6 &control calculation = 'bands' prefix = 'CrHg5O6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3309265412679778 celldm(2) = 1.0000000000000000 celldm(3) = 0.8139012780329317 celldm(4) = 0.0989828083625714 celldm(5) = 0.0989828083625714 celldm(6) = -0.0344229571105348 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 416.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Hg 200.5900 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 227 0.00000000 0.00000000 0.00000000 1.0 0.01726290 0.01726290 0.00139074 1.0 0.03452581 0.03452581 0.00278148 1.0 0.05178871 0.05178871 0.00417221 1.0 0.06905161 0.06905161 0.00556295 1.0 0.08631451 0.08631451 0.00695369 1.0 0.10357742 0.10357742 0.00834443 1.0 0.12084032 0.12084032 0.00973517 1.0 0.13810322 0.13810322 0.01112590 1.0 0.15536612 0.15536612 0.01251664 1.0 0.17262903 0.17262903 0.01390738 1.0 0.18989193 0.18989193 0.01529812 1.0 0.20715483 0.20715483 0.01668886 1.0 0.22441774 0.22441774 0.01807959 1.0 0.24168064 0.24168064 0.01947033 1.0 0.25894354 0.25894354 0.02086107 1.0 0.27620644 0.27620644 0.02225181 1.0 0.29346935 0.29346935 0.02364255 1.0 0.31073225 0.31073225 0.02503328 1.0 0.32799515 0.32799515 0.02642402 1.0 0.34525805 0.34525805 0.02781476 1.0 0.36252096 0.36252096 0.02920550 1.0 0.37978386 0.37978386 0.03059624 1.0 0.39704676 0.39704676 0.03198697 1.0 0.41430966 0.41430966 0.03337771 1.0 0.43157257 0.43157257 0.03476845 1.0 0.44883547 0.44883547 0.03615919 1.0 0.46609837 0.46609837 0.03754993 1.0 0.48336128 0.48336128 0.03894066 1.0 0.48336128 0.48336128 0.03894066 1.0 0.48583470 0.48583470 0.05927874 1.0 0.48830812 0.48830812 0.07961682 1.0 0.49078154 0.49078154 0.09995490 1.0 0.49325496 0.49325496 0.12029298 1.0 0.49572838 0.49572838 0.14063105 1.0 0.49820180 0.49820180 0.16096913 1.0 0.50067522 0.50067522 0.18130721 1.0 0.50314864 0.50314864 0.20164529 1.0 0.50562206 0.50562206 0.22198336 1.0 0.50809548 0.50809548 0.24232144 1.0 0.51056890 0.51056890 0.26265952 1.0 0.51304232 0.51304232 0.28299760 1.0 0.51551574 0.51551574 0.30333567 1.0 0.51798916 0.51798916 0.32367375 1.0 0.52046258 0.52046258 0.34401183 1.0 0.52293600 0.52293600 0.36434991 1.0 0.52540942 0.52540942 0.38468799 1.0 0.52788284 0.52788284 0.40502606 1.0 0.53035626 0.53035626 0.42536414 1.0 0.53282968 0.53282968 0.44570222 1.0 0.53530310 0.53530310 0.46604030 1.0 0.53777652 0.53777652 0.48637837 1.0 0.54024995 0.54024995 0.50671645 1.0 0.54024995 0.54024995 0.50671645 1.0 0.52602778 0.52602778 0.51477250 1.0 0.51180561 0.51180561 0.52282856 1.0 0.49758344 0.49758344 0.53088461 1.0 0.48336128 0.48336128 0.53894066 1.0 0.46913911 0.46913911 0.54699672 1.0 0.45491694 0.45491694 0.55505277 1.0 0.44069477 0.44069477 0.56310882 1.0 0.42647261 0.42647261 0.57116488 1.0 0.42647261 0.42647261 0.57116488 1.0 0.40870291 0.40870291 0.56819967 1.0 0.39093322 0.39093322 0.56523447 1.0 0.37316353 0.37316353 0.56226927 1.0 0.35539384 0.35539384 0.55930406 1.0 0.33762415 0.33762415 0.55633886 1.0 0.31985445 0.31985445 0.55337366 1.0 0.30208476 0.30208476 0.55040845 1.0 0.28431507 0.28431507 0.54744325 1.0 0.26654538 0.26654538 0.54447805 1.0 0.24877569 0.24877569 0.54151285 1.0 0.23100599 0.23100599 0.53854764 1.0 0.21323630 0.21323630 0.53558244 1.0 0.19546661 0.19546661 0.53261724 1.0 0.17769692 0.17769692 0.52965203 1.0 0.15992723 0.15992723 0.52668683 1.0 0.14215754 0.14215754 0.52372163 1.0 0.12438784 0.12438784 0.52075642 1.0 0.10661815 0.10661815 0.51779122 1.0 0.08884846 0.08884846 0.51482602 1.0 0.07107877 0.07107877 0.51186081 1.0 0.05330908 0.05330908 0.50889561 1.0 0.03553938 0.03553938 0.50593041 1.0 0.01776969 0.01776969 0.50296520 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01851852 -0.01851852 0.50000000 1.0 0.03703704 -0.03703704 0.50000000 1.0 0.05555556 -0.05555556 0.50000000 1.0 0.07407407 -0.07407407 0.50000000 1.0 0.09259259 -0.09259259 0.50000000 1.0 0.11111111 -0.11111111 0.50000000 1.0 0.12962963 -0.12962963 0.50000000 1.0 0.14814815 -0.14814815 0.50000000 1.0 0.16666667 -0.16666667 0.50000000 1.0 0.18518519 -0.18518519 0.50000000 1.0 0.20370370 -0.20370370 0.50000000 1.0 0.22222222 -0.22222222 0.50000000 1.0 0.24074074 -0.24074074 0.50000000 1.0 0.25925926 -0.25925926 0.50000000 1.0 0.27777778 -0.27777778 0.50000000 1.0 0.29629630 -0.29629630 0.50000000 1.0 0.31481481 -0.31481481 0.50000000 1.0 0.33333333 -0.33333333 0.50000000 1.0 0.35185185 -0.35185185 0.50000000 1.0 0.37037037 -0.37037037 0.50000000 1.0 0.38888889 -0.38888889 0.50000000 1.0 0.40740741 -0.40740741 0.50000000 1.0 0.42592593 -0.42592593 0.50000000 1.0 0.44444444 -0.44444444 0.50000000 1.0 0.46296296 -0.46296296 0.50000000 1.0 0.48148148 -0.48148148 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.50000000 -0.50000000 0.50000000 1.0 0.48658335 -0.51341665 0.49776118 1.0 0.47316670 -0.52683330 0.49552237 1.0 0.45975005 -0.54024995 0.49328355 1.0 0.57352739 -0.42647261 0.42883512 1.0 0.57105397 -0.42894603 0.40849704 1.0 0.56858055 -0.43141945 0.38815897 1.0 0.56610713 -0.43389287 0.36782089 1.0 0.56363371 -0.43636629 0.34748281 1.0 0.56116029 -0.43883971 0.32714473 1.0 0.55868687 -0.44131313 0.30680666 1.0 0.55621345 -0.44378655 0.28646858 1.0 0.55374003 -0.44625997 0.26613050 1.0 0.55126661 -0.44873339 0.24579242 1.0 0.54879319 -0.45120681 0.22545435 1.0 0.54631977 -0.45368023 0.20511627 1.0 0.54384635 -0.45615365 0.18477819 1.0 0.54137293 -0.45862707 0.16444011 1.0 0.53889951 -0.46110049 0.14410203 1.0 0.53642609 -0.46357391 0.12376396 1.0 0.53395267 -0.46604733 0.10342588 1.0 0.53147925 -0.46852075 0.08308780 1.0 0.52900583 -0.47099417 0.06274972 1.0 0.52653241 -0.47346759 0.04241165 1.0 0.52405899 -0.47594101 0.02207357 1.0 0.52158557 -0.47841443 0.00173549 1.0 0.51911214 -0.48088786 -0.01860259 1.0 0.51663872 -0.48336128 -0.03894066 1.0 0.51663872 -0.48336128 -0.03894066 1.0 0.51109248 -0.48890752 -0.02596044 1.0 0.50554624 -0.49445376 -0.01298022 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.50000000 -0.50000000 0.00000000 1.0 0.48148148 -0.48148148 0.00000000 1.0 0.46296296 -0.46296296 0.00000000 1.0 0.44444444 -0.44444444 0.00000000 1.0 0.42592593 -0.42592593 0.00000000 1.0 0.40740741 -0.40740741 0.00000000 1.0 0.38888889 -0.38888889 0.00000000 1.0 0.37037037 -0.37037037 0.00000000 1.0 0.35185185 -0.35185185 0.00000000 1.0 0.33333333 -0.33333333 0.00000000 1.0 0.31481481 -0.31481481 0.00000000 1.0 0.29629630 -0.29629630 0.00000000 1.0 0.27777778 -0.27777778 0.00000000 1.0 0.25925926 -0.25925926 0.00000000 1.0 0.24074074 -0.24074074 0.00000000 1.0 0.22222222 -0.22222222 0.00000000 1.0 0.20370370 -0.20370370 0.00000000 1.0 0.18518519 -0.18518519 0.00000000 1.0 0.16666667 -0.16666667 0.00000000 1.0 0.14814815 -0.14814815 0.00000000 1.0 0.12962963 -0.12962963 0.00000000 1.0 0.11111111 -0.11111111 0.00000000 1.0 0.09259259 -0.09259259 0.00000000 1.0 0.07407407 -0.07407407 0.00000000 1.0 0.05555556 -0.05555556 0.00000000 1.0 0.03703704 -0.03703704 0.00000000 1.0 0.01851852 -0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.12500000 0.00000000 0.00000000 1.0 0.15000000 0.00000000 -0.00000000 1.0 0.17500000 0.00000000 -0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.22500000 0.00000000 0.00000000 1.0 0.25000000 0.00000000 0.00000000 1.0 0.27500000 -0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.32500000 -0.00000000 -0.00000000 1.0 0.35000000 0.00000000 -0.00000000 1.0 0.37500000 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.42500000 0.00000000 -0.00000000 1.0 0.45000000 0.00000000 0.00000000 1.0 0.47500000 -0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48333333 -0.00000000 0.48333333 1.0 0.46666667 -0.00000000 0.46666667 1.0 0.45000000 0.00000000 0.45000000 1.0 0.43333333 0.00000000 0.43333333 1.0 0.41666667 -0.00000000 0.41666667 1.0 0.40000000 -0.00000000 0.40000000 1.0 0.38333333 -0.00000000 0.38333333 1.0 0.36666667 -0.00000000 0.36666667 1.0 0.35000000 -0.00000000 0.35000000 1.0 0.33333333 -0.00000000 0.33333333 1.0 0.31666667 -0.00000000 0.31666667 1.0 0.30000000 -0.00000000 0.30000000 1.0 0.28333333 0.00000000 0.28333333 1.0 0.26666667 0.00000000 0.26666667 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23333333 -0.00000000 0.23333333 1.0 0.21666667 0.00000000 0.21666667 1.0 0.20000000 -0.00000000 0.20000000 1.0 0.18333333 -0.00000000 0.18333333 1.0 0.16666667 -0.00000000 0.16666667 1.0 0.15000000 0.00000000 0.15000000 1.0 0.13333333 -0.00000000 0.13333333 1.0 0.11666667 0.00000000 0.11666667 1.0 0.10000000 -0.00000000 0.10000000 1.0 0.08333333 -0.00000000 0.08333333 1.0 0.06666667 0.00000000 0.06666667 1.0 0.05000000 -0.00000000 0.05000000 1.0 0.03333333 0.00000000 0.03333333 1.0 0.01666667 -0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.00000000 1.0