! Pwscf input file created with ciftopw.py ! Compound: YZnPO &control calculation = 'bands' prefix = 'YZnPO' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.5635279296172762 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.9295865906485975 celldm(5) = 0.9295865906485975 celldm(6) = 0.9295865906485974 nat = 8 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 299 0.00000000 0.00000000 0.00000000 1.0 0.01063830 0.00000000 0.00000000 1.0 0.02127660 0.00000000 0.00000000 1.0 0.03191489 0.00000000 0.00000000 1.0 0.04255319 0.00000000 0.00000000 1.0 0.05319149 0.00000000 0.00000000 1.0 0.06382979 0.00000000 0.00000000 1.0 0.07446809 0.00000000 0.00000000 1.0 0.08510638 0.00000000 0.00000000 1.0 0.09574468 0.00000000 0.00000000 1.0 0.10638298 0.00000000 0.00000000 1.0 0.11702128 -0.00000000 0.00000000 1.0 0.12765957 0.00000000 0.00000000 1.0 0.13829787 -0.00000000 0.00000000 1.0 0.14893617 0.00000000 0.00000000 1.0 0.15957447 -0.00000000 0.00000000 1.0 0.17021277 0.00000000 0.00000000 1.0 0.18085106 -0.00000000 0.00000000 1.0 0.19148936 0.00000000 0.00000000 1.0 0.20212766 0.00000000 0.00000000 1.0 0.21276596 0.00000000 0.00000000 1.0 0.22340426 0.00000000 0.00000000 1.0 0.23404255 -0.00000000 0.00000000 1.0 0.24468085 0.00000000 0.00000000 1.0 0.25531915 0.00000000 0.00000000 1.0 0.26595745 0.00000000 0.00000000 1.0 0.27659574 -0.00000000 0.00000000 1.0 0.28723404 0.00000000 0.00000000 1.0 0.29787234 0.00000000 0.00000000 1.0 0.30851064 0.00000000 0.00000000 1.0 0.31914894 -0.00000000 0.00000000 1.0 0.32978723 0.00000000 0.00000000 1.0 0.34042553 0.00000000 0.00000000 1.0 0.35106383 -0.00000000 0.00000000 1.0 0.36170213 -0.00000000 0.00000000 1.0 0.37234043 -0.00000000 0.00000000 1.0 0.38297872 0.00000000 0.00000000 1.0 0.39361702 0.00000000 0.00000000 1.0 0.40425532 0.00000000 0.00000000 1.0 0.41489362 -0.00000000 0.00000000 1.0 0.42553191 0.00000000 0.00000000 1.0 0.43617021 0.00000000 0.00000000 1.0 0.44680851 0.00000000 0.00000000 1.0 0.45744681 0.00000000 0.00000000 1.0 0.46808511 -0.00000000 0.00000000 1.0 0.47872340 0.00000000 0.00000000 1.0 0.48936170 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00603020 -0.00603020 1.0 0.50000000 0.01206040 -0.01206040 1.0 0.50000000 0.01809059 -0.01809059 1.0 0.50000000 0.02412079 -0.02412079 1.0 0.50000000 0.03015099 -0.03015099 1.0 0.50000000 0.03618119 -0.03618119 1.0 0.50000000 0.04221138 -0.04221138 1.0 0.50000000 0.04824158 -0.04824158 1.0 0.50000000 0.05427178 -0.05427178 1.0 0.50000000 0.06030198 -0.06030198 1.0 0.50000000 0.06633217 -0.06633217 1.0 0.50000000 0.07236237 -0.07236237 1.0 0.50000000 0.07839257 -0.07839257 1.0 0.50000000 0.08442277 -0.08442277 1.0 0.50000000 0.09045296 -0.09045296 1.0 0.50000000 0.09648316 -0.09648316 1.0 0.50000000 0.10251336 -0.10251336 1.0 0.50000000 0.10854356 -0.10854356 1.0 0.50000000 0.11457375 -0.11457375 1.0 0.50000000 0.12060395 -0.12060395 1.0 0.50000000 0.12663415 -0.12663415 1.0 0.50000000 0.13266435 -0.13266435 1.0 0.50000000 0.13869455 -0.13869455 1.0 0.50000000 0.14472474 -0.14472474 1.0 0.50000000 0.15075494 -0.15075494 1.0 0.50000000 0.15678514 -0.15678514 1.0 0.50000000 0.16281534 -0.16281534 1.0 0.50000000 0.16884553 -0.16884553 1.0 0.50000000 0.17487573 -0.17487573 1.0 0.82512427 0.50000000 0.17487573 1.0 0.81898985 0.50000000 0.18101015 1.0 0.81285543 0.50000000 0.18714457 1.0 0.80672101 0.50000000 0.19327899 1.0 0.80058659 0.50000000 0.19941341 1.0 0.79445217 0.50000000 0.20554783 1.0 0.78831775 0.50000000 0.21168225 1.0 0.78218333 0.50000000 0.21781667 1.0 0.77604891 0.50000000 0.22395109 1.0 0.76991449 0.50000000 0.23008551 1.0 0.76378007 0.50000000 0.23621993 1.0 0.75764565 0.50000000 0.24235435 1.0 0.75151123 0.50000000 0.24848877 1.0 0.74537681 0.50000000 0.25462319 1.0 0.73924239 0.50000000 0.26075761 1.0 0.73310797 0.50000000 0.26689203 1.0 0.72697355 0.50000000 0.27302645 1.0 0.72083913 0.50000000 0.27916087 1.0 0.71470471 0.50000000 0.28529529 1.0 0.70857029 0.50000000 0.29142971 1.0 0.70243587 0.50000000 0.29756413 1.0 0.69630145 0.50000000 0.30369855 1.0 0.69016703 0.50000000 0.30983297 1.0 0.68403261 0.50000000 0.31596739 1.0 0.67789818 0.50000000 0.32210182 1.0 0.67176376 0.50000000 0.32823624 1.0 0.66562934 0.50000000 0.33437066 1.0 0.65949492 0.50000000 0.34050508 1.0 0.65336050 0.50000000 0.34663950 1.0 0.64722608 0.50000000 0.35277392 1.0 0.64109166 0.50000000 0.35890834 1.0 0.63495724 0.50000000 0.36504276 1.0 0.62882282 0.50000000 0.37117718 1.0 0.62268840 0.50000000 0.37731160 1.0 0.61655398 0.50000000 0.38344602 1.0 0.61041956 0.50000000 0.38958044 1.0 0.60428514 0.50000000 0.39571486 1.0 0.59815072 0.50000000 0.40184928 1.0 0.59201630 0.50000000 0.40798370 1.0 0.58588188 0.50000000 0.41411812 1.0 0.57974746 0.50000000 0.42025254 1.0 0.57361304 0.50000000 0.42638696 1.0 0.56747862 0.50000000 0.43252138 1.0 0.56134420 0.50000000 0.43865580 1.0 0.55520978 0.50000000 0.44479022 1.0 0.54907536 0.50000000 0.45092464 1.0 0.54294094 0.50000000 0.45705906 1.0 0.53680652 0.50000000 0.46319348 1.0 0.53067210 0.50000000 0.46932790 1.0 0.52453768 0.50000000 0.47546232 1.0 0.51840326 0.50000000 0.48159674 1.0 0.51226884 0.50000000 0.48773116 1.0 0.50613442 0.50000000 0.49386558 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.46875000 0.46875000 0.46875000 1.0 0.43750000 0.43750000 0.43750000 1.0 0.40625000 0.40625000 0.40625000 1.0 0.37500000 0.37500000 0.37500000 1.0 0.34375000 0.34375000 0.34375000 1.0 0.31250000 0.31250000 0.31250000 1.0 0.28125000 0.28125000 0.28125000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.21875000 0.21875000 0.21875000 1.0 0.18750000 0.18750000 0.18750000 1.0 0.15625000 0.15625000 0.15625000 1.0 0.12500000 0.12500000 0.12500000 1.0 0.09375000 0.09375000 0.09375000 1.0 0.06250000 0.06250000 0.06250000 1.0 0.03125000 0.03125000 0.03125000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00613523 -0.00000000 -0.00613523 1.0 0.01227047 -0.00000000 -0.01227047 1.0 0.01840570 0.00000000 -0.01840570 1.0 0.02454094 -0.00000000 -0.02454094 1.0 0.03067617 -0.00000000 -0.03067617 1.0 0.03681140 0.00000000 -0.03681140 1.0 0.04294664 0.00000000 -0.04294664 1.0 0.04908187 -0.00000000 -0.04908187 1.0 0.05521711 -0.00000000 -0.05521711 1.0 0.06135234 -0.00000000 -0.06135234 1.0 0.06748757 0.00000000 -0.06748757 1.0 0.07362281 0.00000000 -0.07362281 1.0 0.07975804 0.00000000 -0.07975804 1.0 0.08589327 0.00000000 -0.08589327 1.0 0.09202851 0.00000000 -0.09202851 1.0 0.09816374 -0.00000000 -0.09816374 1.0 0.10429898 -0.00000000 -0.10429898 1.0 0.11043421 -0.00000000 -0.11043421 1.0 0.11656944 0.00000000 -0.11656944 1.0 0.12270468 -0.00000000 -0.12270468 1.0 0.12883991 0.00000000 -0.12883991 1.0 0.13497515 0.00000000 -0.13497515 1.0 0.14111038 0.00000000 -0.14111038 1.0 0.14724561 0.00000000 -0.14724561 1.0 0.15338085 -0.00000000 -0.15338085 1.0 0.15951608 0.00000000 -0.15951608 1.0 0.16565132 0.00000000 -0.16565132 1.0 0.17178655 0.00000000 -0.17178655 1.0 0.17792178 0.00000000 -0.17792178 1.0 0.18405702 0.00000000 -0.18405702 1.0 0.19019225 0.00000000 -0.19019225 1.0 0.19632749 -0.00000000 -0.19632749 1.0 0.20246272 0.00000000 -0.20246272 1.0 0.20859795 -0.00000000 -0.20859795 1.0 0.21473319 -0.00000000 -0.21473319 1.0 0.22086842 -0.00000000 -0.22086842 1.0 0.22700365 0.00000000 -0.22700365 1.0 0.23313889 0.00000000 -0.23313889 1.0 0.23927412 0.00000000 -0.23927412 1.0 0.24540936 -0.00000000 -0.24540936 1.0 0.25154459 0.00000000 -0.25154459 1.0 0.25767982 0.00000000 -0.25767982 1.0 0.26381506 -0.00000000 -0.26381506 1.0 0.26995029 0.00000000 -0.26995029 1.0 0.27608553 0.00000000 -0.27608553 1.0 0.28222076 0.00000000 -0.28222076 1.0 0.28835599 -0.00000000 -0.28835599 1.0 0.29449123 0.00000000 -0.29449123 1.0 0.30062646 0.00000000 -0.30062646 1.0 0.30676170 -0.00000000 -0.30676170 1.0 0.31289693 0.00000000 -0.31289693 1.0 0.31903216 0.00000000 -0.31903216 1.0 0.32516740 -0.00000000 -0.32516740 1.0 0.33130263 0.00000000 -0.33130263 1.0 0.33743787 0.00000000 -0.33743787 1.0 0.66256213 0.33743787 -0.00000000 1.0 0.65654131 0.34345869 -0.00000000 1.0 0.65052049 0.34947951 -0.00000000 1.0 0.64449968 0.35550032 -0.00000000 1.0 0.63847886 0.36152114 -0.00000000 1.0 0.63245804 0.36754196 -0.00000000 1.0 0.62643722 0.37356278 -0.00000000 1.0 0.62041640 0.37958360 -0.00000000 1.0 0.61439558 0.38560442 -0.00000000 1.0 0.60837476 0.39162524 -0.00000000 1.0 0.60235394 0.39764606 -0.00000000 1.0 0.59633312 0.40366688 -0.00000000 1.0 0.59031230 0.40968770 -0.00000000 1.0 0.58429148 0.41570852 -0.00000000 1.0 0.57827066 0.42172934 0.00000000 1.0 0.57224984 0.42775016 0.00000000 1.0 0.56622902 0.43377098 0.00000000 1.0 0.56020820 0.43979180 0.00000000 1.0 0.55418738 0.44581262 0.00000000 1.0 0.54816656 0.45183344 0.00000000 1.0 0.54214574 0.45785426 0.00000000 1.0 0.53612492 0.46387508 0.00000000 1.0 0.53010410 0.46989590 0.00000000 1.0 0.52408328 0.47591672 0.00000000 1.0 0.51806246 0.48193754 0.00000000 1.0 0.51204164 0.48795836 0.00000000 1.0 0.50602082 0.49397918 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.52709369 0.52709369 0.02914596 1.0 0.55418738 0.55418738 0.05829191 1.0 0.58128107 0.58128107 0.08743787 1.0 0.60837476 0.60837476 0.11658382 1.0 0.63546845 0.63546845 0.14572978 1.0 0.66256213 0.66256213 0.17487573 1.0 0.66256213 0.66256213 0.17487573 1.0 0.65902818 0.65902818 0.18194365 1.0 0.65549422 0.65549422 0.18901157 1.0 0.65196026 0.65196026 0.19607949 1.0 0.64842630 0.64842630 0.20314741 1.0 0.64489234 0.64489234 0.21021533 1.0 0.64135838 0.64135838 0.21728324 1.0 0.63782442 0.63782442 0.22435116 1.0 0.63429046 0.63429046 0.23141908 1.0 0.63075650 0.63075650 0.23848700 1.0 0.62722254 0.62722254 0.24555492 1.0 0.62368858 0.62368858 0.25262284 1.0 0.62015462 0.62015462 0.25969076 1.0 0.61662066 0.61662066 0.26675868 1.0 0.61308670 0.61308670 0.27382660 1.0 0.60955274 0.60955274 0.28089451 1.0 0.60601878 0.60601878 0.28796243 1.0 0.60248482 0.60248482 0.29503035 1.0 0.59895086 0.59895086 0.30209827 1.0 0.59541691 0.59541691 0.30916619 1.0 0.59188295 0.59188295 0.31623411 1.0 0.58834899 0.58834899 0.32330203 1.0 0.58481503 0.58481503 0.33036995 1.0 0.58128107 0.58128107 0.33743787 1.0 0.57774711 0.57774711 0.34450578 1.0 0.57421315 0.57421315 0.35157370 1.0 0.57067919 0.57067919 0.35864162 1.0 0.56714523 0.56714523 0.36570954 1.0 0.56361127 0.56361127 0.37277746 1.0 0.56007731 0.56007731 0.37984538 1.0 0.55654335 0.55654335 0.38691330 1.0 0.55300939 0.55300939 0.39398122 1.0 0.54947543 0.54947543 0.40104914 1.0 0.54594147 0.54594147 0.40811705 1.0 0.54240751 0.54240751 0.41518497 1.0 0.53887355 0.53887355 0.42225289 1.0 0.53533959 0.53533959 0.42932081 1.0 0.53180564 0.53180564 0.43638873 1.0 0.52827168 0.52827168 0.44345665 1.0 0.52473772 0.52473772 0.45052457 1.0 0.52120376 0.52120376 0.45759249 1.0 0.51766980 0.51766980 0.46466041 1.0 0.51413584 0.51413584 0.47172832 1.0 0.51060188 0.51060188 0.47879624 1.0 0.50706792 0.50706792 0.48586416 1.0 0.50353396 0.50353396 0.49293208 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.52955675 0.03067617 0.03067617 1.0 0.55911350 0.06135234 0.06135234 1.0 0.58867026 0.09202851 0.09202851 1.0 0.61822701 0.12270468 0.12270468 1.0 0.64778376 0.15338085 0.15338085 1.0 0.67734051 0.18405702 0.18405702 1.0 0.70689726 0.21473319 0.21473319 1.0 0.73645401 0.24540936 0.24540936 1.0 0.76601077 0.27608553 0.27608553 1.0 0.79556752 0.30676170 0.30676170 1.0 0.82512427 0.33743787 0.33743787 1.0