! Pwscf input file created with ciftopw.py ! Compound: Zr2Ga &control calculation = 'bands' prefix = 'Zr2Ga' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3312676959279628 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2472572967514828 celldm(5) = -0.2472572967514828 celldm(6) = -0.5054854064970346 nat = 6 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 240.00000000 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 Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 305 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01470588 1.0 -0.00000000 -0.00000000 0.02941176 1.0 -0.00000000 -0.00000000 0.04411765 1.0 -0.00000000 -0.00000000 0.05882353 1.0 -0.00000000 -0.00000000 0.07352941 1.0 -0.00000000 -0.00000000 0.08823529 1.0 -0.00000000 -0.00000000 0.10294118 1.0 -0.00000000 -0.00000000 0.11764706 1.0 -0.00000000 -0.00000000 0.13235294 1.0 -0.00000000 -0.00000000 0.14705882 1.0 -0.00000000 -0.00000000 0.16176471 1.0 -0.00000000 -0.00000000 0.17647059 1.0 -0.00000000 -0.00000000 0.19117647 1.0 -0.00000000 -0.00000000 0.20588235 1.0 -0.00000000 -0.00000000 0.22058824 1.0 -0.00000000 -0.00000000 0.23529412 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26470588 1.0 -0.00000000 -0.00000000 0.27941176 1.0 -0.00000000 -0.00000000 0.29411765 1.0 -0.00000000 -0.00000000 0.30882353 1.0 -0.00000000 -0.00000000 0.32352941 1.0 -0.00000000 -0.00000000 0.33823529 1.0 -0.00000000 -0.00000000 0.35294118 1.0 -0.00000000 -0.00000000 0.36764706 1.0 -0.00000000 -0.00000000 0.38235294 1.0 -0.00000000 -0.00000000 0.39705882 1.0 -0.00000000 -0.00000000 0.41176471 1.0 -0.00000000 -0.00000000 0.42647059 1.0 -0.00000000 -0.00000000 0.44117647 1.0 -0.00000000 -0.00000000 0.45588235 1.0 -0.00000000 -0.00000000 0.47058824 1.0 -0.00000000 -0.00000000 0.48529412 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01470588 0.01470588 0.50000000 1.0 -0.02941176 0.02941176 0.50000000 1.0 -0.04411765 0.04411765 0.50000000 1.0 -0.05882353 0.05882353 0.50000000 1.0 -0.07352941 0.07352941 0.50000000 1.0 -0.08823529 0.08823529 0.50000000 1.0 -0.10294118 0.10294118 0.50000000 1.0 -0.11764706 0.11764706 0.50000000 1.0 -0.13235294 0.13235294 0.50000000 1.0 -0.14705882 0.14705882 0.50000000 1.0 -0.16176471 0.16176471 0.50000000 1.0 -0.17647059 0.17647059 0.50000000 1.0 -0.19117647 0.19117647 0.50000000 1.0 -0.20588235 0.20588235 0.50000000 1.0 -0.22058824 0.22058824 0.50000000 1.0 -0.23529412 0.23529412 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26470588 0.26470588 0.50000000 1.0 -0.27941176 0.27941176 0.50000000 1.0 -0.29411765 0.29411765 0.50000000 1.0 -0.30882353 0.30882353 0.50000000 1.0 -0.32352941 0.32352941 0.50000000 1.0 -0.33823529 0.33823529 0.50000000 1.0 -0.35294118 0.35294118 0.50000000 1.0 -0.36764706 0.36764706 0.50000000 1.0 -0.38235294 0.38235294 0.50000000 1.0 -0.39705882 0.39705882 0.50000000 1.0 -0.41176471 0.41176471 0.50000000 1.0 -0.42647059 0.42647059 0.50000000 1.0 -0.44117647 0.44117647 0.50000000 1.0 -0.45588235 0.45588235 0.50000000 1.0 -0.47058824 0.47058824 0.50000000 1.0 -0.48529412 0.48529412 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.48936170 0.48936170 0.48936170 1.0 -0.47872340 0.47872340 0.47872340 1.0 -0.46808511 0.46808511 0.46808511 1.0 -0.45744681 0.45744681 0.45744681 1.0 -0.44680851 0.44680851 0.44680851 1.0 -0.43617021 0.43617021 0.43617021 1.0 -0.42553191 0.42553191 0.42553191 1.0 -0.41489362 0.41489362 0.41489362 1.0 -0.40425532 0.40425532 0.40425532 1.0 -0.39361702 0.39361702 0.39361702 1.0 -0.38297872 0.38297872 0.38297872 1.0 -0.37234043 0.37234043 0.37234043 1.0 -0.36170213 0.36170213 0.36170213 1.0 -0.35106383 0.35106383 0.35106383 1.0 -0.34042553 0.34042553 0.34042553 1.0 -0.32978723 0.32978723 0.32978723 1.0 -0.31914894 0.31914894 0.31914894 1.0 -0.30851064 0.30851064 0.30851064 1.0 -0.29787234 0.29787234 0.29787234 1.0 -0.28723404 0.28723404 0.28723404 1.0 -0.27659574 0.27659574 0.27659574 1.0 -0.26595745 0.26595745 0.26595745 1.0 -0.25531915 0.25531915 0.25531915 1.0 -0.24468085 0.24468085 0.24468085 1.0 -0.23404255 0.23404255 0.23404255 1.0 -0.22340426 0.22340426 0.22340426 1.0 -0.21276596 0.21276596 0.21276596 1.0 -0.20212766 0.20212766 0.20212766 1.0 -0.19148936 0.19148936 0.19148936 1.0 -0.18085106 0.18085106 0.18085106 1.0 -0.17021277 0.17021277 0.17021277 1.0 -0.15957447 0.15957447 0.15957447 1.0 -0.14893617 0.14893617 0.14893617 1.0 -0.13829787 0.13829787 0.13829787 1.0 -0.12765957 0.12765957 0.12765957 1.0 -0.11702128 0.11702128 0.11702128 1.0 -0.10638298 0.10638298 0.10638298 1.0 -0.09574468 0.09574468 0.09574468 1.0 -0.08510638 0.08510638 0.08510638 1.0 -0.07446809 0.07446809 0.07446809 1.0 -0.06382979 0.06382979 0.06382979 1.0 -0.05319149 0.05319149 0.05319149 1.0 -0.04255319 0.04255319 0.04255319 1.0 -0.03191489 0.03191489 0.03191489 1.0 -0.02127660 0.02127660 0.02127660 1.0 -0.01063830 0.01063830 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00862995 0.00862995 -0.00862995 1.0 0.01725990 0.01725990 -0.01725990 1.0 0.02588985 0.02588985 -0.02588985 1.0 0.03451980 0.03451980 -0.03451980 1.0 0.04314975 0.04314975 -0.04314975 1.0 0.05177970 0.05177970 -0.05177970 1.0 0.06040965 0.06040965 -0.06040965 1.0 0.06903960 0.06903960 -0.06903960 1.0 0.07766955 0.07766955 -0.07766955 1.0 0.08629950 0.08629950 -0.08629950 1.0 0.09492945 0.09492945 -0.09492945 1.0 0.10355940 0.10355940 -0.10355940 1.0 0.11218935 0.11218935 -0.11218935 1.0 0.12081930 0.12081930 -0.12081930 1.0 0.12944925 0.12944925 -0.12944925 1.0 0.13807920 0.13807920 -0.13807920 1.0 0.14670915 0.14670915 -0.14670915 1.0 0.15533910 0.15533910 -0.15533910 1.0 0.16396905 0.16396905 -0.16396905 1.0 0.17259900 0.17259900 -0.17259900 1.0 0.18122895 0.18122895 -0.18122895 1.0 0.18985890 0.18985890 -0.18985890 1.0 0.19848885 0.19848885 -0.19848885 1.0 0.20711880 0.20711880 -0.20711880 1.0 0.21574875 0.21574875 -0.21574875 1.0 0.22437870 0.22437870 -0.22437870 1.0 0.23300865 0.23300865 -0.23300865 1.0 0.24163859 0.24163859 -0.24163859 1.0 0.25026854 0.25026854 -0.25026854 1.0 0.25889849 0.25889849 -0.25889849 1.0 0.26752844 0.26752844 -0.26752844 1.0 0.27615839 0.27615839 -0.27615839 1.0 0.28478834 0.28478834 -0.28478834 1.0 0.29341829 0.29341829 -0.29341829 1.0 0.30204824 0.30204824 -0.30204824 1.0 0.31067819 0.31067819 -0.31067819 1.0 0.31930814 0.31930814 -0.31930814 1.0 0.32793809 0.32793809 -0.32793809 1.0 0.33656804 0.33656804 -0.33656804 1.0 0.34519799 0.34519799 -0.34519799 1.0 0.35382794 0.35382794 -0.35382794 1.0 0.36245789 0.36245789 -0.36245789 1.0 0.37108784 0.37108784 -0.37108784 1.0 0.37971779 0.37971779 -0.37971779 1.0 0.38834774 0.38834774 -0.38834774 1.0 0.39697769 0.39697769 -0.39697769 1.0 0.40560764 0.40560764 -0.40560764 1.0 0.41423759 0.41423759 -0.41423759 1.0 0.41423759 0.41423759 -0.41423759 1.0 0.41002637 0.41002637 -0.39720586 1.0 0.40581515 0.40581515 -0.38017412 1.0 0.40160393 0.40160393 -0.36314239 1.0 0.39739271 0.39739271 -0.34611066 1.0 0.39318149 0.39318149 -0.32907893 1.0 0.38897027 0.38897027 -0.31204719 1.0 0.38475905 0.38475905 -0.29501546 1.0 0.38054783 0.38054783 -0.27798373 1.0 0.37633661 0.37633661 -0.26095199 1.0 0.37212539 0.37212539 -0.24392026 1.0 0.36791417 0.36791417 -0.22688853 1.0 0.36370295 0.36370295 -0.20985679 1.0 0.35949173 0.35949173 -0.19282506 1.0 0.35528051 0.35528051 -0.17579333 1.0 0.35106929 0.35106929 -0.15876159 1.0 0.34685807 0.34685807 -0.14172986 1.0 0.34264685 0.34264685 -0.12469813 1.0 0.33843563 0.33843563 -0.10766640 1.0 0.33422441 0.33422441 -0.09063466 1.0 0.33001319 0.33001319 -0.07360293 1.0 0.32580197 0.32580197 -0.05657120 1.0 0.32159074 0.32159074 -0.03953946 1.0 0.31737952 0.31737952 -0.02250773 1.0 0.31316830 0.31316830 -0.00547600 1.0 0.30895708 0.30895708 0.01155574 1.0 0.30474586 0.30474586 0.02858747 1.0 0.30053464 0.30053464 0.04561920 1.0 0.29632342 0.29632342 0.06265094 1.0 0.29211220 0.29211220 0.07968267 1.0 0.28790098 0.28790098 0.09671440 1.0 0.28368976 0.28368976 0.11374614 1.0 0.27947854 0.27947854 0.13077787 1.0 0.27526732 0.27526732 0.14780960 1.0 0.27105610 0.27105610 0.16484133 1.0 0.26684488 0.26684488 0.18187307 1.0 0.26263366 0.26263366 0.19890480 1.0 0.25842244 0.25842244 0.21593653 1.0 0.25421122 0.25421122 0.23296827 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23958333 0.26041667 0.23958333 1.0 0.22916667 0.27083333 0.22916667 1.0 0.21875000 0.28125000 0.21875000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.19791667 0.30208333 0.19791667 1.0 0.18750000 0.31250000 0.18750000 1.0 0.17708333 0.32291667 0.17708333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.15625000 0.34375000 0.15625000 1.0 0.14583333 0.35416667 0.14583333 1.0 0.13541667 0.36458333 0.13541667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11458333 0.38541667 0.11458333 1.0 0.10416667 0.39583333 0.10416667 1.0 0.09375000 0.40625000 0.09375000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.07291667 0.42708333 0.07291667 1.0 0.06250000 0.43750000 0.06250000 1.0 0.05208333 0.44791667 0.05208333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.03125000 0.46875000 0.03125000 1.0 0.02083333 0.47916667 0.02083333 1.0 0.01041667 0.48958333 0.01041667 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 -0.01336250 0.50276653 0.01336250 1.0 -0.02672501 0.50553306 0.02672501 1.0 -0.04008751 0.50829959 0.04008751 1.0 -0.05345001 0.51106612 0.05345001 1.0 -0.06681251 0.51383265 0.06681251 1.0 -0.08017502 0.51659918 0.08017502 1.0 -0.09353752 0.51936571 0.09353752 1.0 -0.10690002 0.52213223 0.10690002 1.0 -0.12026253 0.52489876 0.12026253 1.0 -0.13362503 0.52766529 0.13362503 1.0 -0.14698753 0.53043182 0.14698753 1.0 -0.16035004 0.53319835 0.16035004 1.0 -0.17371254 0.53596488 0.17371254 1.0 -0.18707504 0.53873141 0.18707504 1.0 -0.20043754 0.54149794 0.20043754 1.0 -0.21380005 0.54426447 0.21380005 1.0 -0.22716255 0.54703100 0.22716255 1.0 -0.24052505 0.54979753 0.24052505 1.0 -0.25388756 0.55256406 0.25388756 1.0 -0.26725006 0.55533059 0.26725006 1.0 -0.28061256 0.55809712 0.28061256 1.0 -0.29397506 0.56086364 0.29397506 1.0 -0.30733757 0.56363017 0.30733757 1.0 -0.32070007 0.56639670 0.32070007 1.0 -0.33406257 0.56916323 0.33406257 1.0 -0.34742508 0.57192976 0.34742508 1.0 -0.36078758 0.57469629 0.36078758 1.0 -0.37415008 0.57746282 0.37415008 1.0 -0.38751259 0.58022935 0.38751259 1.0 -0.40087509 0.58299588 0.40087509 1.0 -0.41423759 0.58576241 0.41423759 1.0 -0.41423759 0.58576241 0.41423759 1.0 -0.42281383 0.57718617 0.42281383 1.0 -0.43139007 0.56860993 0.43139007 1.0 -0.43996631 0.56003369 0.43996631 1.0 -0.44854255 0.55145745 0.44854255 1.0 -0.45711880 0.54288120 0.45711880 1.0 -0.46569504 0.53430496 0.46569504 1.0 -0.47427128 0.52572872 0.47427128 1.0 -0.48284752 0.51715248 0.48284752 1.0 -0.49142376 0.50857624 0.49142376 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00862069 0.00862069 0.49137931 1.0 0.01724138 0.01724138 0.48275862 1.0 0.02586207 0.02586207 0.47413793 1.0 0.03448276 0.03448276 0.46551724 1.0 0.04310345 0.04310345 0.45689655 1.0 0.05172414 0.05172414 0.44827586 1.0 0.06034483 0.06034483 0.43965517 1.0 0.06896552 0.06896552 0.43103448 1.0 0.07758621 0.07758621 0.42241379 1.0 0.08620690 0.08620690 0.41379310 1.0 0.09482759 0.09482759 0.40517241 1.0 0.10344828 0.10344828 0.39655172 1.0 0.11206897 0.11206897 0.38793103 1.0 0.12068966 0.12068966 0.37931034 1.0 0.12931034 0.12931034 0.37068966 1.0 0.13793103 0.13793103 0.36206897 1.0 0.14655172 0.14655172 0.35344828 1.0 0.15517241 0.15517241 0.34482759 1.0 0.16379310 0.16379310 0.33620690 1.0 0.17241379 0.17241379 0.32758621 1.0 0.18103448 0.18103448 0.31896552 1.0 0.18965517 0.18965517 0.31034483 1.0 0.19827586 0.19827586 0.30172414 1.0 0.20689655 0.20689655 0.29310345 1.0 0.21551724 0.21551724 0.28448276 1.0 0.22413793 0.22413793 0.27586207 1.0 0.23275862 0.23275862 0.26724138 1.0 0.24137931 0.24137931 0.25862069 1.0 0.25000000 0.25000000 0.25000000 1.0