! Pwscf input file created with ciftopw.py ! Compound: NaReO4 &control calculation = 'bands' prefix = 'NaReO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2150101012790042 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.7048339806682000 celldm(5) = -0.7048339806682000 celldm(6) = 0.4096679613363996 nat = 12 ntyp = 3 ecutwfc = 67.00000000 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 Re 186.2070 Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 281 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 -0.00000000 0.01190476 1.0 -0.00000000 -0.00000000 0.02380952 1.0 -0.00000000 -0.00000000 0.03571429 1.0 -0.00000000 -0.00000000 0.04761905 1.0 -0.00000000 -0.00000000 0.05952381 1.0 -0.00000000 -0.00000000 0.07142857 1.0 -0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 -0.00000000 0.09523810 1.0 -0.00000000 -0.00000000 0.10714286 1.0 -0.00000000 -0.00000000 0.11904762 1.0 -0.00000000 -0.00000000 0.13095238 1.0 -0.00000000 -0.00000000 0.14285714 1.0 -0.00000000 -0.00000000 0.15476190 1.0 -0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.17857143 1.0 -0.00000000 -0.00000000 0.19047619 1.0 -0.00000000 -0.00000000 0.20238095 1.0 -0.00000000 -0.00000000 0.21428571 1.0 -0.00000000 -0.00000000 0.22619048 1.0 -0.00000000 -0.00000000 0.23809524 1.0 -0.00000000 -0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26190476 1.0 -0.00000000 -0.00000000 0.27380952 1.0 -0.00000000 -0.00000000 0.28571429 1.0 -0.00000000 -0.00000000 0.29761905 1.0 -0.00000000 -0.00000000 0.30952381 1.0 -0.00000000 -0.00000000 0.32142857 1.0 -0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.34523810 1.0 -0.00000000 -0.00000000 0.35714286 1.0 -0.00000000 -0.00000000 0.36904762 1.0 -0.00000000 -0.00000000 0.38095238 1.0 -0.00000000 -0.00000000 0.39285714 1.0 -0.00000000 -0.00000000 0.40476190 1.0 -0.00000000 -0.00000000 0.41666667 1.0 -0.00000000 -0.00000000 0.42857143 1.0 -0.00000000 -0.00000000 0.44047619 1.0 -0.00000000 -0.00000000 0.45238095 1.0 -0.00000000 -0.00000000 0.46428571 1.0 -0.00000000 -0.00000000 0.47619048 1.0 -0.00000000 -0.00000000 0.48809524 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01163261 0.01163261 0.50000000 1.0 -0.02326521 0.02326521 0.50000000 1.0 -0.03489782 0.03489782 0.50000000 1.0 -0.04653042 0.04653042 0.50000000 1.0 -0.05816303 0.05816303 0.50000000 1.0 -0.06979564 0.06979564 0.50000000 1.0 -0.08142824 0.08142824 0.50000000 1.0 -0.09306085 0.09306085 0.50000000 1.0 -0.10469346 0.10469346 0.50000000 1.0 -0.10469346 0.10469346 0.50000000 1.0 -0.11292901 0.11292901 0.49176445 1.0 -0.12116456 0.12116456 0.48352889 1.0 -0.12940011 0.12940011 0.47529334 1.0 -0.13763567 0.13763567 0.46705779 1.0 -0.14587122 0.14587122 0.45882223 1.0 -0.15410677 0.15410677 0.45058668 1.0 -0.16234233 0.16234233 0.44235113 1.0 -0.17057788 0.17057788 0.43411558 1.0 -0.17881343 0.17881343 0.42588002 1.0 -0.18704899 0.18704899 0.41764447 1.0 -0.19528454 0.19528454 0.40940892 1.0 -0.20352009 0.20352009 0.40117336 1.0 -0.21175564 0.21175564 0.39293781 1.0 -0.21999120 0.21999120 0.38470226 1.0 -0.22822675 0.22822675 0.37646670 1.0 -0.23646230 0.23646230 0.36823115 1.0 -0.24469786 0.24469786 0.35999560 1.0 -0.25293341 0.25293341 0.35176005 1.0 -0.26116896 0.26116896 0.34352449 1.0 -0.26940452 0.26940452 0.33528894 1.0 -0.27764007 0.27764007 0.32705339 1.0 -0.28587562 0.28587562 0.31881783 1.0 -0.29411117 0.29411117 0.31058228 1.0 -0.30234673 0.30234673 0.30234673 1.0 -0.30234673 0.30234673 0.30234673 1.0 -0.29394821 0.29394821 0.29394821 1.0 -0.28554969 0.28554969 0.28554969 1.0 -0.27715117 0.27715117 0.27715117 1.0 -0.26875265 0.26875265 0.26875265 1.0 -0.26035413 0.26035413 0.26035413 1.0 -0.25195561 0.25195561 0.25195561 1.0 -0.24355709 0.24355709 0.24355709 1.0 -0.23515857 0.23515857 0.23515857 1.0 -0.22676005 0.22676005 0.22676005 1.0 -0.21836153 0.21836153 0.21836153 1.0 -0.20996301 0.20996301 0.20996301 1.0 -0.20156449 0.20156449 0.20156449 1.0 -0.19316596 0.19316596 0.19316596 1.0 -0.18476744 0.18476744 0.18476744 1.0 -0.17636892 0.17636892 0.17636892 1.0 -0.16797040 0.16797040 0.16797040 1.0 -0.15957188 0.15957188 0.15957188 1.0 -0.15117336 0.15117336 0.15117336 1.0 -0.14277484 0.14277484 0.14277484 1.0 -0.13437632 0.13437632 0.13437632 1.0 -0.12597780 0.12597780 0.12597780 1.0 -0.11757928 0.11757928 0.11757928 1.0 -0.10918076 0.10918076 0.10918076 1.0 -0.10078224 0.10078224 0.10078224 1.0 -0.09238372 0.09238372 0.09238372 1.0 -0.08398520 0.08398520 0.08398520 1.0 -0.07558668 0.07558668 0.07558668 1.0 -0.06718816 0.06718816 0.06718816 1.0 -0.05878964 0.05878964 0.05878964 1.0 -0.05039112 0.05039112 0.05039112 1.0 -0.04199260 0.04199260 0.04199260 1.0 -0.03359408 0.03359408 0.03359408 1.0 -0.02519556 0.02519556 0.02519556 1.0 -0.01679704 0.01679704 0.01679704 1.0 -0.00839852 0.00839852 0.00839852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.49176445 0.50823555 -0.49176445 1.0 0.48352889 0.51647111 -0.48352889 1.0 0.47529334 0.52470666 -0.47529334 1.0 0.46705779 0.53294221 -0.46705779 1.0 0.45882223 0.54117777 -0.45882223 1.0 0.45058668 0.54941332 -0.45058668 1.0 0.44235113 0.55764887 -0.44235113 1.0 0.43411558 0.56588442 -0.43411558 1.0 0.42588002 0.57411998 -0.42588002 1.0 0.41764447 0.58235553 -0.41764447 1.0 0.40940892 0.59059108 -0.40940892 1.0 0.40117336 0.59882664 -0.40117336 1.0 0.39293781 0.60706219 -0.39293781 1.0 0.38470226 0.61529774 -0.38470226 1.0 0.37646670 0.62353330 -0.37646670 1.0 0.36823115 0.63176885 -0.36823115 1.0 0.35999560 0.64000440 -0.35999560 1.0 0.35176005 0.64823995 -0.35176005 1.0 0.34352449 0.65647551 -0.34352449 1.0 0.33528894 0.66471106 -0.33528894 1.0 0.32705339 0.67294661 -0.32705339 1.0 0.31881783 0.68118217 -0.31881783 1.0 0.31058228 0.68941772 -0.31058228 1.0 0.30234673 0.69765327 -0.30234673 1.0 0.30234673 0.69765327 -0.30234673 1.0 0.28219028 0.68447639 -0.28219028 1.0 0.26203383 0.67129950 -0.26203383 1.0 0.24187738 0.65812262 -0.24187738 1.0 0.22172093 0.64494573 -0.22172093 1.0 0.20156449 0.63176885 -0.20156449 1.0 0.18140804 0.61859196 -0.18140804 1.0 0.16125159 0.60541508 -0.16125159 1.0 0.14109514 0.59223819 -0.14109514 1.0 0.12093869 0.57906131 -0.12093869 1.0 0.10078224 0.56588442 -0.10078224 1.0 0.08062579 0.55270754 -0.08062579 1.0 0.06046935 0.53953065 -0.06046935 1.0 0.04031290 0.52635377 -0.04031290 1.0 0.02015645 0.51317688 -0.02015645 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00833333 0.49166667 0.00833333 1.0 0.01666667 0.48333333 0.01666667 1.0 0.02500000 0.47500000 0.02500000 1.0 0.03333333 0.46666667 0.03333333 1.0 0.04166667 0.45833333 0.04166667 1.0 0.05000000 0.45000000 0.05000000 1.0 0.05833333 0.44166667 0.05833333 1.0 0.06666667 0.43333333 0.06666667 1.0 0.07500000 0.42500000 0.07500000 1.0 0.08333333 0.41666667 0.08333333 1.0 0.09166667 0.40833333 0.09166667 1.0 0.10000000 0.40000000 0.10000000 1.0 0.10833333 0.39166667 0.10833333 1.0 0.11666667 0.38333333 0.11666667 1.0 0.12500000 0.37500000 0.12500000 1.0 0.13333333 0.36666667 0.13333333 1.0 0.14166667 0.35833333 0.14166667 1.0 0.15000000 0.35000000 0.15000000 1.0 0.15833333 0.34166667 0.15833333 1.0 0.16666667 0.33333333 0.16666667 1.0 0.17500000 0.32500000 0.17500000 1.0 0.18333333 0.31666667 0.18333333 1.0 0.19166667 0.30833333 0.19166667 1.0 0.20000000 0.30000000 0.20000000 1.0 0.20833333 0.29166667 0.20833333 1.0 0.21666667 0.28333333 0.21666667 1.0 0.22500000 0.27500000 0.22500000 1.0 0.23333333 0.26666667 0.23333333 1.0 0.24166667 0.25833333 0.24166667 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22783166 1.0 0.28125000 0.28125000 0.20566332 1.0 0.29687500 0.29687500 0.18349498 1.0 0.31250000 0.31250000 0.16132664 1.0 0.32812500 0.32812500 0.13915830 1.0 0.34375000 0.34375000 0.11698995 1.0 0.35937500 0.35937500 0.09482161 1.0 0.37500000 0.37500000 0.07265327 1.0 0.39062500 0.39062500 0.05048493 1.0 0.40625000 0.40625000 0.02831659 1.0 0.42187500 0.42187500 0.00614825 1.0 0.43750000 0.43750000 -0.01602009 1.0 0.45312500 0.45312500 -0.03818843 1.0 0.46875000 0.46875000 -0.06035677 1.0 0.48437500 0.48437500 -0.08252511 1.0 0.50000000 0.50000000 -0.10469346 1.0 0.50000000 0.50000000 -0.10469346 1.0 0.50000000 0.50000000 -0.11667244 1.0 0.50000000 0.50000000 -0.12865143 1.0 0.50000000 0.50000000 -0.14063041 1.0 0.50000000 0.50000000 -0.15260940 1.0 0.50000000 0.50000000 -0.16458839 1.0 0.50000000 0.50000000 -0.17656737 1.0 0.50000000 0.50000000 -0.18854636 1.0 0.50000000 0.50000000 -0.20052534 1.0 0.50000000 0.50000000 -0.21250433 1.0 0.50000000 0.50000000 -0.22448332 1.0 0.50000000 0.50000000 -0.23646230 1.0 0.50000000 0.50000000 -0.24844129 1.0 0.50000000 0.50000000 -0.26042028 1.0 0.50000000 0.50000000 -0.27239926 1.0 0.50000000 0.50000000 -0.28437825 1.0 0.50000000 0.50000000 -0.29635723 1.0 0.50000000 0.50000000 -0.30833622 1.0 0.50000000 0.50000000 -0.32031521 1.0 0.50000000 0.50000000 -0.33229419 1.0 0.50000000 0.50000000 -0.34427318 1.0 0.50000000 0.50000000 -0.35625217 1.0 0.50000000 0.50000000 -0.36823115 1.0 0.50000000 0.50000000 -0.38021014 1.0 0.50000000 0.50000000 -0.39218912 1.0 0.50000000 0.50000000 -0.40416811 1.0 0.50000000 0.50000000 -0.41614710 1.0 0.50000000 0.50000000 -0.42812608 1.0 0.50000000 0.50000000 -0.44010507 1.0 0.50000000 0.50000000 -0.45208406 1.0 0.50000000 0.50000000 -0.46406304 1.0 0.50000000 0.50000000 -0.47604203 1.0 0.50000000 0.50000000 -0.48802101 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.01785714 0.01785714 0.48214286 1.0 0.03571429 0.03571429 0.46428571 1.0 0.05357143 0.05357143 0.44642857 1.0 0.07142857 0.07142857 0.42857143 1.0 0.08928571 0.08928571 0.41071429 1.0 0.10714286 0.10714286 0.39285714 1.0 0.12500000 0.12500000 0.37500000 1.0 0.14285714 0.14285714 0.35714286 1.0 0.16071429 0.16071429 0.33928571 1.0 0.17857143 0.17857143 0.32142857 1.0 0.19642857 0.19642857 0.30357143 1.0 0.21428571 0.21428571 0.28571429 1.0 0.23214286 0.23214286 0.26785714 1.0 0.25000000 0.25000000 0.25000000 1.0