! Pwscf input file created with ciftopw.py ! Compound: CuWO4 &control calculation = 'bands' prefix = 'CuWO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3197936259290017 celldm(2) = 0.8317158029664895 celldm(3) = 0.9119208936092289 celldm(4) = 0.0558215049931637 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 294 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01562500 1.0 0.00000000 0.00000000 0.03125000 1.0 0.00000000 0.00000000 0.04687500 1.0 0.00000000 0.00000000 0.06250000 1.0 0.00000000 0.00000000 0.07812500 1.0 0.00000000 0.00000000 0.09375000 1.0 0.00000000 0.00000000 0.10937500 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.14062500 1.0 0.00000000 0.00000000 0.15625000 1.0 0.00000000 0.00000000 0.17187500 1.0 0.00000000 0.00000000 0.18750000 1.0 0.00000000 0.00000000 0.20312500 1.0 0.00000000 0.00000000 0.21875000 1.0 0.00000000 0.00000000 0.23437500 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26562500 1.0 0.00000000 0.00000000 0.28125000 1.0 0.00000000 0.00000000 0.29687500 1.0 0.00000000 0.00000000 0.31250000 1.0 0.00000000 0.00000000 0.32812500 1.0 0.00000000 0.00000000 0.34375000 1.0 0.00000000 0.00000000 0.35937500 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.39062500 1.0 0.00000000 0.00000000 0.40625000 1.0 0.00000000 0.00000000 0.42187500 1.0 0.00000000 0.00000000 0.43750000 1.0 0.00000000 0.00000000 0.45312500 1.0 0.00000000 0.00000000 0.46875000 1.0 0.00000000 0.00000000 0.48437500 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01442507 0.50088288 1.0 0.00000000 0.02885014 0.50176576 1.0 0.00000000 0.04327522 0.50264864 1.0 0.00000000 0.05770029 0.50353152 1.0 0.00000000 0.07212536 0.50441440 1.0 0.00000000 0.08655043 0.50529728 1.0 0.00000000 0.10097550 0.50618016 1.0 0.00000000 0.11540057 0.50706304 1.0 0.00000000 0.12982565 0.50794592 1.0 0.00000000 0.14425072 0.50882880 1.0 0.00000000 0.15867579 0.50971168 1.0 0.00000000 0.17310086 0.51059456 1.0 0.00000000 0.18752593 0.51147744 1.0 0.00000000 0.20195101 0.51236032 1.0 0.00000000 0.21637608 0.51324320 1.0 0.00000000 0.23080115 0.51412608 1.0 0.00000000 0.24522622 0.51500896 1.0 0.00000000 0.25965129 0.51589184 1.0 0.00000000 0.27407636 0.51677472 1.0 0.00000000 0.28850144 0.51765760 1.0 0.00000000 0.30292651 0.51854048 1.0 0.00000000 0.31735158 0.51942336 1.0 0.00000000 0.33177665 0.52030624 1.0 0.00000000 0.34620172 0.52118912 1.0 0.00000000 0.36062679 0.52207200 1.0 0.00000000 0.37505187 0.52295488 1.0 0.00000000 0.38947694 0.52383776 1.0 0.00000000 0.40390201 0.52472064 1.0 0.00000000 0.41832708 0.52560352 1.0 0.00000000 0.43275215 0.52648640 1.0 0.00000000 0.44717723 0.52736928 1.0 0.00000000 0.46160230 0.52825216 1.0 0.00000000 0.47602737 0.52913504 1.0 0.00000000 0.47602737 0.52913504 1.0 0.00000000 0.48401825 0.51942336 1.0 0.00000000 0.49200912 0.50971168 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01724138 0.50000000 0.50000000 1.0 0.03448276 0.50000000 0.50000000 1.0 0.05172414 0.50000000 0.50000000 1.0 0.06896552 0.50000000 0.50000000 1.0 0.08620690 0.50000000 0.50000000 1.0 0.10344828 0.50000000 0.50000000 1.0 0.12068966 0.50000000 0.50000000 1.0 0.13793103 0.50000000 0.50000000 1.0 0.15517241 0.50000000 0.50000000 1.0 0.17241379 0.50000000 0.50000000 1.0 0.18965517 0.50000000 0.50000000 1.0 0.20689655 0.50000000 0.50000000 1.0 0.22413793 0.50000000 0.50000000 1.0 0.24137931 0.50000000 0.50000000 1.0 0.25862069 0.50000000 0.50000000 1.0 0.27586207 0.50000000 0.50000000 1.0 0.29310345 0.50000000 0.50000000 1.0 0.31034483 0.50000000 0.50000000 1.0 0.32758621 0.50000000 0.50000000 1.0 0.34482759 0.50000000 0.50000000 1.0 0.36206897 0.50000000 0.50000000 1.0 0.37931034 0.50000000 0.50000000 1.0 0.39655172 0.50000000 0.50000000 1.0 0.41379310 0.50000000 0.50000000 1.0 0.43103448 0.50000000 0.50000000 1.0 0.44827586 0.50000000 0.50000000 1.0 0.46551724 0.50000000 0.50000000 1.0 0.48275862 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50799088 0.49028832 1.0 0.50000000 0.51598175 0.48057664 1.0 0.50000000 0.52397263 0.47086496 1.0 0.50000000 0.52397263 0.47086496 1.0 0.50000000 0.52317354 0.45516946 1.0 0.50000000 0.52237446 0.43947396 1.0 0.50000000 0.52157537 0.42377846 1.0 0.50000000 0.52077628 0.40808296 1.0 0.50000000 0.51997719 0.39238746 1.0 0.50000000 0.51917810 0.37669196 1.0 0.50000000 0.51837902 0.36099647 1.0 0.50000000 0.51757993 0.34530097 1.0 0.50000000 0.51678084 0.32960547 1.0 0.50000000 0.51598175 0.31390997 1.0 0.50000000 0.51518267 0.29821447 1.0 0.50000000 0.51438358 0.28251897 1.0 0.50000000 0.51358449 0.26682348 1.0 0.50000000 0.51278540 0.25112798 1.0 0.50000000 0.51198632 0.23543248 1.0 0.50000000 0.51118723 0.21973698 1.0 0.50000000 0.51038814 0.20404148 1.0 0.50000000 0.50958905 0.18834598 1.0 0.50000000 0.50878996 0.17265048 1.0 0.50000000 0.50799088 0.15695499 1.0 0.50000000 0.50719179 0.14125949 1.0 0.50000000 0.50639270 0.12556399 1.0 0.50000000 0.50559361 0.10986849 1.0 0.50000000 0.50479453 0.09417299 1.0 0.50000000 0.50399544 0.07847749 1.0 0.50000000 0.50319635 0.06278199 1.0 0.50000000 0.50239726 0.04708650 1.0 0.50000000 0.50159818 0.03139100 1.0 0.50000000 0.50079909 0.01569550 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.48275862 0.50000000 -0.00000000 1.0 0.46551724 0.50000000 -0.00000000 1.0 0.44827586 0.50000000 -0.00000000 1.0 0.43103448 0.50000000 -0.00000000 1.0 0.41379310 0.50000000 -0.00000000 1.0 0.39655172 0.50000000 -0.00000000 1.0 0.37931034 0.50000000 -0.00000000 1.0 0.36206897 0.50000000 -0.00000000 1.0 0.34482759 0.50000000 -0.00000000 1.0 0.32758621 0.50000000 -0.00000000 1.0 0.31034483 0.50000000 -0.00000000 1.0 0.29310345 0.50000000 -0.00000000 1.0 0.27586207 0.50000000 -0.00000000 1.0 0.25862069 0.50000000 -0.00000000 1.0 0.24137931 0.50000000 -0.00000000 1.0 0.22413793 0.50000000 -0.00000000 1.0 0.20689655 0.50000000 -0.00000000 1.0 0.18965517 0.50000000 -0.00000000 1.0 0.17241379 0.50000000 -0.00000000 1.0 0.15517241 0.50000000 -0.00000000 1.0 0.13793103 0.50000000 -0.00000000 1.0 0.12068966 0.50000000 -0.00000000 1.0 0.10344828 0.50000000 -0.00000000 1.0 0.08620690 0.50000000 -0.00000000 1.0 0.06896552 0.50000000 -0.00000000 1.0 0.05172414 0.50000000 -0.00000000 1.0 0.03448276 0.50000000 -0.00000000 1.0 0.01724138 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50000000 -0.00000000 1.0 0.00000000 0.50079909 0.01569550 1.0 0.00000000 0.50159818 0.03139100 1.0 0.00000000 0.50239726 0.04708650 1.0 0.00000000 0.50319635 0.06278199 1.0 0.00000000 0.50399544 0.07847749 1.0 0.00000000 0.50479453 0.09417299 1.0 0.00000000 0.50559361 0.10986849 1.0 0.00000000 0.50639270 0.12556399 1.0 0.00000000 0.50719179 0.14125949 1.0 0.00000000 0.50799088 0.15695499 1.0 0.00000000 0.50878996 0.17265048 1.0 0.00000000 0.50958905 0.18834598 1.0 0.00000000 0.51038814 0.20404148 1.0 0.00000000 0.51118723 0.21973698 1.0 0.00000000 0.51198632 0.23543248 1.0 0.00000000 0.51278540 0.25112798 1.0 0.00000000 0.51358449 0.26682348 1.0 0.00000000 0.51438358 0.28251897 1.0 0.00000000 0.51518267 0.29821447 1.0 0.00000000 0.51598175 0.31390997 1.0 0.00000000 0.51678084 0.32960547 1.0 0.00000000 0.51757993 0.34530097 1.0 0.00000000 0.51837902 0.36099647 1.0 0.00000000 0.51917810 0.37669196 1.0 0.00000000 0.51997719 0.39238746 1.0 0.00000000 0.52077628 0.40808296 1.0 0.00000000 0.52157537 0.42377846 1.0 0.00000000 0.52237446 0.43947396 1.0 0.00000000 0.52317354 0.45516946 1.0 0.00000000 0.52397263 0.47086496 1.0 0.50000000 0.47602737 0.52913504 1.0 0.50000000 0.46160230 0.52825216 1.0 0.50000000 0.44717723 0.52736928 1.0 0.50000000 0.43275215 0.52648640 1.0 0.50000000 0.41832708 0.52560352 1.0 0.50000000 0.40390201 0.52472064 1.0 0.50000000 0.38947694 0.52383776 1.0 0.50000000 0.37505187 0.52295488 1.0 0.50000000 0.36062679 0.52207200 1.0 0.50000000 0.34620172 0.52118912 1.0 0.50000000 0.33177665 0.52030624 1.0 0.50000000 0.31735158 0.51942336 1.0 0.50000000 0.30292651 0.51854048 1.0 0.50000000 0.28850144 0.51765760 1.0 0.50000000 0.27407636 0.51677472 1.0 0.50000000 0.25965129 0.51589184 1.0 0.50000000 0.24522622 0.51500896 1.0 0.50000000 0.23080115 0.51412608 1.0 0.50000000 0.21637608 0.51324320 1.0 0.50000000 0.20195101 0.51236032 1.0 0.50000000 0.18752593 0.51147744 1.0 0.50000000 0.17310086 0.51059456 1.0 0.50000000 0.15867579 0.50971168 1.0 0.50000000 0.14425072 0.50882880 1.0 0.50000000 0.12982565 0.50794592 1.0 0.50000000 0.11540057 0.50706304 1.0 0.50000000 0.10097550 0.50618016 1.0 0.50000000 0.08655043 0.50529728 1.0 0.50000000 0.07212536 0.50441440 1.0 0.50000000 0.05770029 0.50353152 1.0 0.50000000 0.04327522 0.50264864 1.0 0.50000000 0.02885014 0.50176576 1.0 0.50000000 0.01442507 0.50088288 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48437500 1.0 0.50000000 0.00000000 0.46875000 1.0 0.50000000 0.00000000 0.45312500 1.0 0.50000000 0.00000000 0.43750000 1.0 0.50000000 0.00000000 0.42187500 1.0 0.50000000 0.00000000 0.40625000 1.0 0.50000000 0.00000000 0.39062500 1.0 0.50000000 0.00000000 0.37500000 1.0 0.50000000 0.00000000 0.35937500 1.0 0.50000000 0.00000000 0.34375000 1.0 0.50000000 0.00000000 0.32812500 1.0 0.50000000 0.00000000 0.31250000 1.0 0.50000000 0.00000000 0.29687500 1.0 0.50000000 0.00000000 0.28125000 1.0 0.50000000 0.00000000 0.26562500 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23437500 1.0 0.50000000 0.00000000 0.21875000 1.0 0.50000000 0.00000000 0.20312500 1.0 0.50000000 0.00000000 0.18750000 1.0 0.50000000 0.00000000 0.17187500 1.0 0.50000000 0.00000000 0.15625000 1.0 0.50000000 0.00000000 0.14062500 1.0 0.50000000 0.00000000 0.12500000 1.0 0.50000000 0.00000000 0.10937500 1.0 0.50000000 0.00000000 0.09375000 1.0 0.50000000 0.00000000 0.07812500 1.0 0.50000000 0.00000000 0.06250000 1.0 0.50000000 0.00000000 0.04687500 1.0 0.50000000 0.00000000 0.03125000 1.0 0.50000000 0.00000000 0.01562500 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01724138 0.00000000 0.50000000 1.0 0.03448276 0.00000000 0.50000000 1.0 0.05172414 0.00000000 0.50000000 1.0 0.06896552 0.00000000 0.50000000 1.0 0.08620690 0.00000000 0.50000000 1.0 0.10344828 0.00000000 0.50000000 1.0 0.12068966 0.00000000 0.50000000 1.0 0.13793103 0.00000000 0.50000000 1.0 0.15517241 0.00000000 0.50000000 1.0 0.17241379 0.00000000 0.50000000 1.0 0.18965517 0.00000000 0.50000000 1.0 0.20689655 0.00000000 0.50000000 1.0 0.22413793 0.00000000 0.50000000 1.0 0.24137931 0.00000000 0.50000000 1.0 0.25862069 0.00000000 0.50000000 1.0 0.27586207 0.00000000 0.50000000 1.0 0.29310345 0.00000000 0.50000000 1.0 0.31034483 0.00000000 0.50000000 1.0 0.32758621 0.00000000 0.50000000 1.0 0.34482759 0.00000000 0.50000000 1.0 0.36206897 0.00000000 0.50000000 1.0 0.37931034 0.00000000 0.50000000 1.0 0.39655172 0.00000000 0.50000000 1.0 0.41379310 0.00000000 0.50000000 1.0 0.43103448 0.00000000 0.50000000 1.0 0.44827586 0.00000000 0.50000000 1.0 0.46551724 0.00000000 0.50000000 1.0 0.48275862 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0