! Pwscf input file created with ciftopw.py ! Compound: K2Cr2O7 &control calculation = 'bands' prefix = 'K2Cr2O7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0858570439586384 celldm(2) = 1.0000000000000000 celldm(3) = 1.0021579158283733 celldm(4) = 0.0291489457431894 celldm(5) = 0.0291489457431894 celldm(6) = 0.5138438306829360 nat = 22 ntyp = 3 ecutwfc = 80.00000000 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 227 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 0.00000000 1.0 0.04000000 0.04000000 0.00000000 1.0 0.06000000 0.06000000 0.00000000 1.0 0.08000000 0.08000000 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.12000000 0.12000000 0.00000000 1.0 0.14000000 0.14000000 0.00000000 1.0 0.16000000 0.16000000 0.00000000 1.0 0.18000000 0.18000000 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.22000000 0.22000000 0.00000000 1.0 0.24000000 0.24000000 0.00000000 1.0 0.26000000 0.26000000 0.00000000 1.0 0.28000000 0.28000000 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.32000000 0.32000000 0.00000000 1.0 0.34000000 0.34000000 0.00000000 1.0 0.36000000 0.36000000 0.00000000 1.0 0.38000000 0.38000000 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.42000000 0.42000000 0.00000000 1.0 0.44000000 0.44000000 0.00000000 1.0 0.46000000 0.46000000 0.00000000 1.0 0.48000000 0.48000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50066655 0.50066655 0.02291637 1.0 0.50133310 0.50133310 0.04583274 1.0 0.50199965 0.50199965 0.06874910 1.0 0.50266620 0.50266620 0.09166547 1.0 0.50333275 0.50333275 0.11458184 1.0 0.50399930 0.50399930 0.13749821 1.0 0.50466585 0.50466585 0.16041458 1.0 0.50533240 0.50533240 0.18333095 1.0 0.50599895 0.50599895 0.20624731 1.0 0.50666550 0.50666550 0.22916368 1.0 0.50733205 0.50733205 0.25208005 1.0 0.50799860 0.50799860 0.27499642 1.0 0.50866515 0.50866515 0.29791279 1.0 0.50933169 0.50933169 0.32082916 1.0 0.50999824 0.50999824 0.34374552 1.0 0.51066479 0.51066479 0.36666189 1.0 0.51133134 0.51133134 0.38957826 1.0 0.51199789 0.51199789 0.41249463 1.0 0.51266444 0.51266444 0.43541100 1.0 0.51333099 0.51333099 0.45832737 1.0 0.51399754 0.51399754 0.48124373 1.0 0.51399754 0.51399754 0.48124373 1.0 0.50699877 0.50699877 0.49062187 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51162002 0.48837998 0.50000000 1.0 0.52324004 0.47675996 0.50000000 1.0 0.53486007 0.46513993 0.50000000 1.0 0.54648009 0.45351991 0.50000000 1.0 0.55810011 0.44189989 0.50000000 1.0 0.56972013 0.43027987 0.50000000 1.0 0.58134016 0.41865984 0.50000000 1.0 0.59296018 0.40703982 0.50000000 1.0 0.60458020 0.39541980 0.50000000 1.0 0.61620022 0.38379978 0.50000000 1.0 0.62782025 0.37217975 0.50000000 1.0 0.63944027 0.36055973 0.50000000 1.0 0.65106029 0.34893971 0.50000000 1.0 0.66268031 0.33731969 0.50000000 1.0 0.67430034 0.32569966 0.50000000 1.0 0.32569966 -0.32569966 0.50000000 1.0 0.31406753 -0.31406753 0.50000000 1.0 0.30243540 -0.30243540 0.50000000 1.0 0.29080327 -0.29080327 0.50000000 1.0 0.27917114 -0.27917114 0.50000000 1.0 0.26753901 -0.26753901 0.50000000 1.0 0.25590688 -0.25590688 0.50000000 1.0 0.24427475 -0.24427475 0.50000000 1.0 0.23264262 -0.23264262 0.50000000 1.0 0.22101049 -0.22101049 0.50000000 1.0 0.20937835 -0.20937835 0.50000000 1.0 0.19774622 -0.19774622 0.50000000 1.0 0.18611409 -0.18611409 0.50000000 1.0 0.17448196 -0.17448196 0.50000000 1.0 0.16284983 -0.16284983 0.50000000 1.0 0.15121770 -0.15121770 0.50000000 1.0 0.13958557 -0.13958557 0.50000000 1.0 0.12795344 -0.12795344 0.50000000 1.0 0.11632131 -0.11632131 0.50000000 1.0 0.10468918 -0.10468918 0.50000000 1.0 0.09305705 -0.09305705 0.50000000 1.0 0.08142492 -0.08142492 0.50000000 1.0 0.06979278 -0.06979278 0.50000000 1.0 0.05816065 -0.05816065 0.50000000 1.0 0.04652852 -0.04652852 0.50000000 1.0 0.03489639 -0.03489639 0.50000000 1.0 0.02326426 -0.02326426 0.50000000 1.0 0.01163213 -0.01163213 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02025010 0.02025010 0.50078151 1.0 0.04050020 0.04050020 0.50156302 1.0 0.06075031 0.06075031 0.50234453 1.0 0.08100041 0.08100041 0.50312604 1.0 0.10125051 0.10125051 0.50390756 1.0 0.12150061 0.12150061 0.50468907 1.0 0.14175072 0.14175072 0.50547058 1.0 0.16200082 0.16200082 0.50625209 1.0 0.18225092 0.18225092 0.50703360 1.0 0.20250102 0.20250102 0.50781511 1.0 0.22275113 0.22275113 0.50859662 1.0 0.24300123 0.24300123 0.50937813 1.0 0.26325133 0.26325133 0.51015964 1.0 0.28350143 0.28350143 0.51094116 1.0 0.30375154 0.30375154 0.51172267 1.0 0.32400164 0.32400164 0.51250418 1.0 0.34425174 0.34425174 0.51328569 1.0 0.36450184 0.36450184 0.51406720 1.0 0.38475195 0.38475195 0.51484871 1.0 0.40500205 0.40500205 0.51563022 1.0 0.42525215 0.42525215 0.51641173 1.0 0.44550225 0.44550225 0.51719324 1.0 0.46575236 0.46575236 0.51797476 1.0 0.48600246 0.48600246 0.51875627 1.0 0.50000000 0.50000000 0.00000000 1.0 0.51130831 0.48869169 0.00000000 1.0 0.52261663 0.47738337 0.00000000 1.0 0.53392494 0.46607506 0.00000000 1.0 0.54523326 0.45476674 0.00000000 1.0 0.55654157 0.44345843 0.00000000 1.0 0.56784989 0.43215011 0.00000000 1.0 0.57915820 0.42084180 0.00000000 1.0 0.59046652 0.40953348 0.00000000 1.0 0.60177483 0.39822517 0.00000000 1.0 0.61308314 0.38691686 0.00000000 1.0 0.62439146 0.37560854 0.00000000 1.0 0.63569977 0.36430023 0.00000000 1.0 0.64700809 0.35299191 0.00000000 1.0 0.65831640 0.34168360 0.00000000 1.0 0.66962472 0.33037528 0.00000000 1.0 0.33037528 -0.33037528 -0.00000000 1.0 0.31898303 -0.31898303 -0.00000000 1.0 0.30759078 -0.30759078 -0.00000000 1.0 0.29619853 -0.29619853 -0.00000000 1.0 0.28480628 -0.28480628 -0.00000000 1.0 0.27341403 -0.27341403 -0.00000000 1.0 0.26202178 -0.26202178 -0.00000000 1.0 0.25062952 -0.25062952 -0.00000000 1.0 0.23923727 -0.23923727 -0.00000000 1.0 0.22784502 -0.22784502 -0.00000000 1.0 0.21645277 -0.21645277 -0.00000000 1.0 0.20506052 -0.20506052 -0.00000000 1.0 0.19366827 -0.19366827 -0.00000000 1.0 0.18227602 -0.18227602 -0.00000000 1.0 0.17088377 -0.17088377 -0.00000000 1.0 0.15949152 -0.15949152 -0.00000000 1.0 0.14809926 -0.14809926 -0.00000000 1.0 0.13670701 -0.13670701 -0.00000000 1.0 0.12531476 -0.12531476 -0.00000000 1.0 0.11392251 -0.11392251 -0.00000000 1.0 0.10253026 -0.10253026 -0.00000000 1.0 0.09113801 -0.09113801 -0.00000000 1.0 0.07974576 -0.07974576 -0.00000000 1.0 0.06835351 -0.06835351 -0.00000000 1.0 0.05696126 -0.05696126 -0.00000000 1.0 0.04556900 -0.04556900 -0.00000000 1.0 0.03417675 -0.03417675 -0.00000000 1.0 0.02278450 -0.02278450 -0.00000000 1.0 0.01139225 -0.01139225 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.00000000 -0.00000000 1.0 0.04000000 0.00000000 -0.00000000 1.0 0.06000000 0.00000000 -0.00000000 1.0 0.08000000 0.00000000 -0.00000000 1.0 0.10000000 0.00000000 -0.00000000 1.0 0.12000000 0.00000000 -0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 0.00000000 -0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 0.00000000 -0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 -0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 0.00000000 -0.00000000 1.0 0.32000000 0.00000000 -0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 0.00000000 -0.00000000 1.0 0.40000000 0.00000000 -0.00000000 1.0 0.42000000 0.00000000 0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 0.00000000 0.00000000 1.0 0.48000000 0.00000000 -0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.48484848 1.0 0.46969697 0.00000000 0.46969697 1.0 0.45454545 0.00000000 0.45454545 1.0 0.43939394 0.00000000 0.43939394 1.0 0.42424242 0.00000000 0.42424242 1.0 0.40909091 0.00000000 0.40909091 1.0 0.39393939 0.00000000 0.39393939 1.0 0.37878788 0.00000000 0.37878788 1.0 0.36363636 0.00000000 0.36363636 1.0 0.34848485 0.00000000 0.34848485 1.0 0.33333333 0.00000000 0.33333333 1.0 0.31818182 0.00000000 0.31818182 1.0 0.30303030 0.00000000 0.30303030 1.0 0.28787879 0.00000000 0.28787879 1.0 0.27272727 -0.00000000 0.27272727 1.0 0.25757576 0.00000000 0.25757576 1.0 0.24242424 0.00000000 0.24242424 1.0 0.22727273 0.00000000 0.22727273 1.0 0.21212121 0.00000000 0.21212121 1.0 0.19696970 0.00000000 0.19696970 1.0 0.18181818 0.00000000 0.18181818 1.0 0.16666667 0.00000000 0.16666667 1.0 0.15151515 0.00000000 0.15151515 1.0 0.13636364 -0.00000000 0.13636364 1.0 0.12121212 0.00000000 0.12121212 1.0 0.10606061 0.00000000 0.10606061 1.0 0.09090909 0.00000000 0.09090909 1.0 0.07575758 0.00000000 0.07575758 1.0 0.06060606 -0.00000000 0.06060606 1.0 0.04545455 -0.00000000 0.04545455 1.0 0.03030303 0.00000000 0.03030303 1.0 0.01515152 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0