! Pwscf input file created with ciftopw.py ! Compound: NbAs2 &control calculation = 'bands' prefix = 'NbAs2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.4151337599589997 celldm(2) = 1.0000000000000000 celldm(3) = 1.5653492944401015 celldm(4) = 0.4618006214451210 celldm(5) = 0.4618006214451210 celldm(6) = 0.7676995503374686 nat = 6 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 267.00000000 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 Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 396 0.00000000 0.00000000 0.00000000 1.0 0.01282051 0.01282051 -0.00000000 1.0 0.02564103 0.02564103 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05128205 0.05128205 -0.00000000 1.0 0.06410256 0.06410256 -0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.08974359 0.08974359 -0.00000000 1.0 0.10256410 0.10256410 -0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.12820513 0.12820513 -0.00000000 1.0 0.14102564 0.14102564 -0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.16666667 0.16666667 -0.00000000 1.0 0.17948718 0.17948718 -0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.20512821 0.20512821 -0.00000000 1.0 0.21794872 0.21794872 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.24358974 0.24358974 -0.00000000 1.0 0.25641026 0.25641026 -0.00000000 1.0 0.26923077 0.26923077 -0.00000000 1.0 0.28205128 0.28205128 -0.00000000 1.0 0.29487179 0.29487179 -0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.32051282 0.32051282 0.00000000 1.0 0.33333333 0.33333333 -0.00000000 1.0 0.34615385 0.34615385 -0.00000000 1.0 0.35897436 0.35897436 -0.00000000 1.0 0.37179487 0.37179487 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.39743590 0.39743590 -0.00000000 1.0 0.41025641 0.41025641 -0.00000000 1.0 0.42307692 0.42307692 -0.00000000 1.0 0.43589744 0.43589744 0.00000000 1.0 0.44871795 0.44871795 -0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.47435897 0.47435897 0.00000000 1.0 0.48717949 0.48717949 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50708162 0.50708162 0.02400431 1.0 0.51416324 0.51416324 0.04800862 1.0 0.52124485 0.52124485 0.07201293 1.0 0.52832647 0.52832647 0.09601724 1.0 0.53540809 0.53540809 0.12002155 1.0 0.53540809 0.53540809 0.12002155 1.0 0.53363769 0.53363769 0.13902048 1.0 0.53186728 0.53186728 0.15801940 1.0 0.53009688 0.53009688 0.17701832 1.0 0.52832647 0.52832647 0.19601724 1.0 0.52655607 0.52655607 0.21501617 1.0 0.52478566 0.52478566 0.23401509 1.0 0.52301526 0.52301526 0.25301401 1.0 0.52124485 0.52124485 0.27201293 1.0 0.51947445 0.51947445 0.29101185 1.0 0.51770404 0.51770404 0.31001078 1.0 0.51593364 0.51593364 0.32900970 1.0 0.51416324 0.51416324 0.34800862 1.0 0.51239283 0.51239283 0.36700754 1.0 0.51062243 0.51062243 0.38600647 1.0 0.50885202 0.50885202 0.40500539 1.0 0.50708162 0.50708162 0.42400431 1.0 0.50531121 0.50531121 0.44300323 1.0 0.50354081 0.50354081 0.46200216 1.0 0.50177040 0.50177040 0.48100108 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50540111 0.49459889 0.50000000 1.0 0.51080222 0.48919778 0.50000000 1.0 0.51620332 0.48379668 0.50000000 1.0 0.52160443 0.47839557 0.50000000 1.0 0.52700554 0.47299446 0.50000000 1.0 0.53240665 0.46759335 0.50000000 1.0 0.53780775 0.46219225 0.50000000 1.0 0.54320886 0.45679114 0.50000000 1.0 0.54860997 0.45139003 0.50000000 1.0 0.55401108 0.44598892 0.50000000 1.0 0.55941218 0.44058782 0.50000000 1.0 0.56481329 0.43518671 0.50000000 1.0 0.57021440 0.42978560 0.50000000 1.0 0.57561551 0.42438449 0.50000000 1.0 0.58101662 0.41898338 0.50000000 1.0 0.58641772 0.41358228 0.50000000 1.0 0.59181883 0.40818117 0.50000000 1.0 0.59721994 0.40278006 0.50000000 1.0 0.60262105 0.39737895 0.50000000 1.0 0.60802215 0.39197785 0.50000000 1.0 0.61342326 0.38657674 0.50000000 1.0 0.61882437 0.38117563 0.50000000 1.0 0.62422548 0.37577452 0.50000000 1.0 0.62962658 0.37037342 0.50000000 1.0 0.63502769 0.36497231 0.50000000 1.0 0.64042880 0.35957120 0.50000000 1.0 0.64582991 0.35417009 0.50000000 1.0 0.65123102 0.34876898 0.50000000 1.0 0.65663212 0.34336788 0.50000000 1.0 0.66203323 0.33796677 0.50000000 1.0 0.66743434 0.33256566 0.50000000 1.0 0.67283545 0.32716455 0.50000000 1.0 0.67823655 0.32176345 0.50000000 1.0 0.68363766 0.31636234 0.50000000 1.0 0.68903877 0.31096123 0.50000000 1.0 0.69443988 0.30556012 0.50000000 1.0 0.69984098 0.30015902 0.50000000 1.0 0.70524209 0.29475791 0.50000000 1.0 0.71064320 0.28935680 0.50000000 1.0 0.71604431 0.28395569 0.50000000 1.0 0.72144542 0.27855458 0.50000000 1.0 0.72684652 0.27315348 0.50000000 1.0 0.73224763 0.26775237 0.50000000 1.0 0.26775237 -0.26775237 0.50000000 1.0 0.26239732 -0.26239732 0.50000000 1.0 0.25704227 -0.25704227 0.50000000 1.0 0.25168723 -0.25168723 0.50000000 1.0 0.24633218 -0.24633218 0.50000000 1.0 0.24097713 -0.24097713 0.50000000 1.0 0.23562208 -0.23562208 0.50000000 1.0 0.23026704 -0.23026704 0.50000000 1.0 0.22491199 -0.22491199 0.50000000 1.0 0.21955694 -0.21955694 0.50000000 1.0 0.21420190 -0.21420190 0.50000000 1.0 0.20884685 -0.20884685 0.50000000 1.0 0.20349180 -0.20349180 0.50000000 1.0 0.19813675 -0.19813675 0.50000000 1.0 0.19278171 -0.19278171 0.50000000 1.0 0.18742666 -0.18742666 0.50000000 1.0 0.18207161 -0.18207161 0.50000000 1.0 0.17671656 -0.17671656 0.50000000 1.0 0.17136152 -0.17136152 0.50000000 1.0 0.16600647 -0.16600647 0.50000000 1.0 0.16065142 -0.16065142 0.50000000 1.0 0.15529637 -0.15529637 0.50000000 1.0 0.14994133 -0.14994133 0.50000000 1.0 0.14458628 -0.14458628 0.50000000 1.0 0.13923123 -0.13923123 0.50000000 1.0 0.13387618 -0.13387618 0.50000000 1.0 0.12852114 -0.12852114 0.50000000 1.0 0.12316609 -0.12316609 0.50000000 1.0 0.11781104 -0.11781104 0.50000000 1.0 0.11245599 -0.11245599 0.50000000 1.0 0.10710095 -0.10710095 0.50000000 1.0 0.10174590 -0.10174590 0.50000000 1.0 0.09639085 -0.09639085 0.50000000 1.0 0.09103581 -0.09103581 0.50000000 1.0 0.08568076 -0.08568076 0.50000000 1.0 0.08032571 -0.08032571 0.50000000 1.0 0.07497066 -0.07497066 0.50000000 1.0 0.06961562 -0.06961562 0.50000000 1.0 0.06426057 -0.06426057 0.50000000 1.0 0.05890552 -0.05890552 0.50000000 1.0 0.05355047 -0.05355047 0.50000000 1.0 0.04819543 -0.04819543 0.50000000 1.0 0.04284038 -0.04284038 0.50000000 1.0 0.03748533 -0.03748533 0.50000000 1.0 0.03213028 -0.03213028 0.50000000 1.0 0.02677524 -0.02677524 0.50000000 1.0 0.02142019 -0.02142019 0.50000000 1.0 0.01606514 -0.01606514 0.50000000 1.0 0.01071009 -0.01071009 0.50000000 1.0 0.00535505 -0.00535505 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01451850 0.01451850 0.51187433 1.0 0.02903699 0.02903699 0.52374865 1.0 0.04355549 0.04355549 0.53562298 1.0 0.05807399 0.05807399 0.54749731 1.0 0.07259249 0.07259249 0.55937163 1.0 0.08711098 0.08711098 0.57124596 1.0 0.10162948 0.10162948 0.58312029 1.0 0.11614798 0.11614798 0.59499461 1.0 0.13066647 0.13066647 0.60686894 1.0 0.14518497 0.14518497 0.61874326 1.0 0.15970347 0.15970347 0.63061759 1.0 0.17422197 0.17422197 0.64249192 1.0 0.18874046 0.18874046 0.65436624 1.0 0.20325896 0.20325896 0.66624057 1.0 0.21777746 0.21777746 0.67811490 1.0 0.23229596 0.23229596 0.68998922 1.0 0.24681445 0.24681445 0.70186355 1.0 0.26133295 0.26133295 0.71373788 1.0 0.27585145 0.27585145 0.72561220 1.0 0.29036994 0.29036994 0.73748653 1.0 0.30488844 0.30488844 0.74936086 1.0 0.31940694 0.31940694 0.76123518 1.0 0.33392544 0.33392544 0.77310951 1.0 0.34844393 0.34844393 0.78498383 1.0 0.36296243 0.36296243 0.79685816 1.0 0.37748093 0.37748093 0.80873249 1.0 0.39199942 0.39199942 0.82060681 1.0 0.40651792 0.40651792 0.83248114 1.0 0.42103642 0.42103642 0.84435547 1.0 0.43555492 0.43555492 0.85622979 1.0 0.45007341 0.45007341 0.86810412 1.0 0.46459191 0.46459191 0.87997845 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50529996 0.49470004 -0.00000000 1.0 0.51059992 0.48940008 -0.00000000 1.0 0.51589988 0.48410012 -0.00000000 1.0 0.52119985 0.47880015 -0.00000000 1.0 0.52649981 0.47350019 -0.00000000 1.0 0.53179977 0.46820023 -0.00000000 1.0 0.53709973 0.46290027 -0.00000000 1.0 0.54239969 0.45760031 -0.00000000 1.0 0.54769965 0.45230035 -0.00000000 1.0 0.55299961 0.44700039 -0.00000000 1.0 0.55829957 0.44170043 -0.00000000 1.0 0.56359954 0.43640046 -0.00000000 1.0 0.56889950 0.43110050 -0.00000000 1.0 0.57419946 0.42580054 -0.00000000 1.0 0.57949942 0.42050058 -0.00000000 1.0 0.58479938 0.41520062 -0.00000000 1.0 0.59009934 0.40990066 -0.00000000 1.0 0.59539930 0.40460070 -0.00000000 1.0 0.60069927 0.39930073 -0.00000000 1.0 0.60599923 0.39400077 0.00000000 1.0 0.61129919 0.38870081 0.00000000 1.0 0.61659915 0.38340085 0.00000000 1.0 0.62189911 0.37810089 0.00000000 1.0 0.62719907 0.37280093 0.00000000 1.0 0.63249903 0.36750097 0.00000000 1.0 0.63779900 0.36220100 0.00000000 1.0 0.64309896 0.35690104 0.00000000 1.0 0.64839892 0.35160108 0.00000000 1.0 0.65369888 0.34630112 0.00000000 1.0 0.65899884 0.34100116 0.00000000 1.0 0.66429880 0.33570120 0.00000000 1.0 0.66959876 0.33040124 0.00000000 1.0 0.67489872 0.32510128 0.00000000 1.0 0.68019869 0.31980131 0.00000000 1.0 0.68549865 0.31450135 0.00000000 1.0 0.69079861 0.30920139 0.00000000 1.0 0.69609857 0.30390143 0.00000000 1.0 0.70139853 0.29860147 0.00000000 1.0 0.70669849 0.29330151 0.00000000 1.0 0.29330151 -0.29330151 -0.00000000 1.0 0.28796875 -0.28796875 -0.00000000 1.0 0.28263600 -0.28263600 -0.00000000 1.0 0.27730324 -0.27730324 -0.00000000 1.0 0.27197049 -0.27197049 -0.00000000 1.0 0.26663773 -0.26663773 -0.00000000 1.0 0.26130498 -0.26130498 -0.00000000 1.0 0.25597222 -0.25597222 -0.00000000 1.0 0.25063947 -0.25063947 -0.00000000 1.0 0.24530672 -0.24530672 -0.00000000 1.0 0.23997396 -0.23997396 -0.00000000 1.0 0.23464121 -0.23464121 -0.00000000 1.0 0.22930845 -0.22930845 -0.00000000 1.0 0.22397570 -0.22397570 -0.00000000 1.0 0.21864294 -0.21864294 -0.00000000 1.0 0.21331019 -0.21331019 -0.00000000 1.0 0.20797743 -0.20797743 -0.00000000 1.0 0.20264468 -0.20264468 -0.00000000 1.0 0.19731192 -0.19731192 -0.00000000 1.0 0.19197917 -0.19197917 -0.00000000 1.0 0.18664641 -0.18664641 -0.00000000 1.0 0.18131366 -0.18131366 -0.00000000 1.0 0.17598090 -0.17598090 -0.00000000 1.0 0.17064815 -0.17064815 -0.00000000 1.0 0.16531540 -0.16531540 -0.00000000 1.0 0.15998264 -0.15998264 -0.00000000 1.0 0.15464989 -0.15464989 -0.00000000 1.0 0.14931713 -0.14931713 -0.00000000 1.0 0.14398438 -0.14398438 -0.00000000 1.0 0.13865162 -0.13865162 -0.00000000 1.0 0.13331887 -0.13331887 -0.00000000 1.0 0.12798611 -0.12798611 -0.00000000 1.0 0.12265336 -0.12265336 -0.00000000 1.0 0.11732060 -0.11732060 -0.00000000 1.0 0.11198785 -0.11198785 -0.00000000 1.0 0.10665509 -0.10665509 -0.00000000 1.0 0.10132234 -0.10132234 -0.00000000 1.0 0.09598958 -0.09598958 -0.00000000 1.0 0.09065683 -0.09065683 -0.00000000 1.0 0.08532407 -0.08532407 -0.00000000 1.0 0.07999132 -0.07999132 -0.00000000 1.0 0.07465857 -0.07465857 -0.00000000 1.0 0.06932581 -0.06932581 -0.00000000 1.0 0.06399306 -0.06399306 -0.00000000 1.0 0.05866030 -0.05866030 -0.00000000 1.0 0.05332755 -0.05332755 -0.00000000 1.0 0.04799479 -0.04799479 -0.00000000 1.0 0.04266204 -0.04266204 -0.00000000 1.0 0.03732928 -0.03732928 -0.00000000 1.0 0.03199653 -0.03199653 -0.00000000 1.0 0.02666377 -0.02666377 -0.00000000 1.0 0.02133102 -0.02133102 -0.00000000 1.0 0.01599826 -0.01599826 -0.00000000 1.0 0.01066551 -0.01066551 -0.00000000 1.0 0.00533275 -0.00533275 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.06862745 0.00000000 -0.00000000 1.0 0.07843137 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.09803922 0.00000000 0.00000000 1.0 0.10784314 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.12745098 0.00000000 0.00000000 1.0 0.13725490 0.00000000 -0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.15686275 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.18627451 0.00000000 0.00000000 1.0 0.19607843 0.00000000 0.00000000 1.0 0.20588235 0.00000000 0.00000000 1.0 0.21568627 0.00000000 0.00000000 1.0 0.22549020 0.00000000 0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.24509804 0.00000000 0.00000000 1.0 0.25490196 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27450980 0.00000000 -0.00000000 1.0 0.28431373 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30392157 0.00000000 0.00000000 1.0 0.31372549 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34313725 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36274510 0.00000000 0.00000000 1.0 0.37254902 0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39215686 0.00000000 0.00000000 1.0 0.40196078 0.00000000 0.00000000 1.0 0.41176471 0.00000000 0.00000000 1.0 0.42156863 0.00000000 0.00000000 1.0 0.43137255 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45098039 0.00000000 0.00000000 1.0 0.46078431 0.00000000 -0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.48039216 0.00000000 0.00000000 1.0 0.49019608 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.49038462 0.00000000 0.49038462 1.0 0.48076923 0.00000000 0.48076923 1.0 0.47115385 0.00000000 0.47115385 1.0 0.46153846 0.00000000 0.46153846 1.0 0.45192308 0.00000000 0.45192308 1.0 0.44230769 0.00000000 0.44230769 1.0 0.43269231 0.00000000 0.43269231 1.0 0.42307692 0.00000000 0.42307692 1.0 0.41346154 0.00000000 0.41346154 1.0 0.40384615 0.00000000 0.40384615 1.0 0.39423077 0.00000000 0.39423077 1.0 0.38461538 0.00000000 0.38461538 1.0 0.37500000 0.00000000 0.37500000 1.0 0.36538462 0.00000000 0.36538462 1.0 0.35576923 0.00000000 0.35576923 1.0 0.34615385 0.00000000 0.34615385 1.0 0.33653846 0.00000000 0.33653846 1.0 0.32692308 0.00000000 0.32692308 1.0 0.31730769 0.00000000 0.31730769 1.0 0.30769231 0.00000000 0.30769231 1.0 0.29807692 0.00000000 0.29807692 1.0 0.28846154 0.00000000 0.28846154 1.0 0.27884615 0.00000000 0.27884615 1.0 0.26923077 0.00000000 0.26923077 1.0 0.25961538 0.00000000 0.25961538 1.0 0.25000000 0.00000000 0.25000000 1.0 0.24038462 0.00000000 0.24038462 1.0 0.23076923 0.00000000 0.23076923 1.0 0.22115385 0.00000000 0.22115385 1.0 0.21153846 0.00000000 0.21153846 1.0 0.20192308 0.00000000 0.20192308 1.0 0.19230769 0.00000000 0.19230769 1.0 0.18269231 0.00000000 0.18269231 1.0 0.17307692 0.00000000 0.17307692 1.0 0.16346154 0.00000000 0.16346154 1.0 0.15384615 0.00000000 0.15384615 1.0 0.14423077 0.00000000 0.14423077 1.0 0.13461538 0.00000000 0.13461538 1.0 0.12500000 -0.00000000 0.12500000 1.0 0.11538462 0.00000000 0.11538462 1.0 0.10576923 0.00000000 0.10576923 1.0 0.09615385 0.00000000 0.09615385 1.0 0.08653846 0.00000000 0.08653846 1.0 0.07692308 0.00000000 0.07692308 1.0 0.06730769 0.00000000 0.06730769 1.0 0.05769231 0.00000000 0.05769231 1.0 0.04807692 -0.00000000 0.04807692 1.0 0.03846154 0.00000000 0.03846154 1.0 0.02884615 0.00000000 0.02884615 1.0 0.01923077 0.00000000 0.01923077 1.0 0.00961538 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.00000000 1.0