! Pwscf input file created with ciftopw.py ! Compound: NbPS &control calculation = 'bands' prefix = 'NbPS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.5093533512049540 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8651317568020319 celldm(5) = -0.7452573974710126 celldm(6) = 0.6103891542730444 nat = 6 ntyp = 3 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 399 0.00000000 0.00000000 0.00000000 1.0 -0.00541874 0.00541874 0.00541874 1.0 -0.01083749 0.01083749 0.01083749 1.0 -0.01625623 0.01625623 0.01625623 1.0 -0.02167498 0.02167498 0.02167498 1.0 -0.02709372 0.02709372 0.02709372 1.0 -0.03251247 0.03251247 0.03251247 1.0 -0.03793121 0.03793121 0.03793121 1.0 -0.04334995 0.04334995 0.04334995 1.0 -0.04876870 0.04876870 0.04876870 1.0 -0.05418744 0.05418744 0.05418744 1.0 -0.05960619 0.05960619 0.05960619 1.0 -0.06502493 0.06502493 0.06502493 1.0 -0.07044368 0.07044368 0.07044368 1.0 -0.07586242 0.07586242 0.07586242 1.0 -0.08128116 0.08128116 0.08128116 1.0 -0.08669991 0.08669991 0.08669991 1.0 -0.09211865 0.09211865 0.09211865 1.0 -0.09753740 0.09753740 0.09753740 1.0 -0.10295614 0.10295614 0.10295614 1.0 -0.10837489 0.10837489 0.10837489 1.0 -0.11379363 0.11379363 0.11379363 1.0 -0.11921237 0.11921237 0.11921237 1.0 -0.12463112 0.12463112 0.12463112 1.0 -0.13004986 0.13004986 0.13004986 1.0 -0.13546861 0.13546861 0.13546861 1.0 -0.14088735 0.14088735 0.14088735 1.0 -0.14630610 0.14630610 0.14630610 1.0 -0.15172484 0.15172484 0.15172484 1.0 -0.15714358 0.15714358 0.15714358 1.0 -0.16256233 0.16256233 0.16256233 1.0 -0.16798107 0.16798107 0.16798107 1.0 -0.17339982 0.17339982 0.17339982 1.0 -0.17881856 0.17881856 0.17881856 1.0 -0.18423730 0.18423730 0.18423730 1.0 -0.18965605 0.18965605 0.18965605 1.0 -0.19507479 0.19507479 0.19507479 1.0 -0.20049354 0.20049354 0.20049354 1.0 -0.20591228 0.20591228 0.20591228 1.0 -0.21133103 0.21133103 0.21133103 1.0 -0.21674977 0.21674977 0.21674977 1.0 -0.22216851 0.22216851 0.22216851 1.0 -0.22758726 0.22758726 0.22758726 1.0 -0.23300600 0.23300600 0.23300600 1.0 -0.23842475 0.23842475 0.23842475 1.0 -0.24384349 0.24384349 0.24384349 1.0 -0.24926224 0.24926224 0.24926224 1.0 -0.25468098 0.25468098 0.25468098 1.0 -0.26009972 0.26009972 0.26009972 1.0 -0.26551847 0.26551847 0.26551847 1.0 -0.27093721 0.27093721 0.27093721 1.0 -0.27093721 0.27093721 0.27093721 1.0 -0.26342103 0.26342103 0.27845340 1.0 -0.25590484 0.25590484 0.28596959 1.0 -0.24838865 0.24838865 0.29348578 1.0 -0.24087246 0.24087246 0.30100196 1.0 -0.23335627 0.23335627 0.30851815 1.0 -0.22584009 0.22584009 0.31603434 1.0 -0.21832390 0.21832390 0.32355053 1.0 -0.21080771 0.21080771 0.33106671 1.0 -0.20329152 0.20329152 0.33858290 1.0 -0.19577534 0.19577534 0.34609909 1.0 -0.18825915 0.18825915 0.35361528 1.0 -0.18074296 0.18074296 0.36113146 1.0 -0.17322677 0.17322677 0.36864765 1.0 -0.16571059 0.16571059 0.37616384 1.0 -0.15819440 0.15819440 0.38368003 1.0 -0.15067821 0.15067821 0.39119622 1.0 -0.14316202 0.14316202 0.39871240 1.0 -0.13564584 0.13564584 0.40622859 1.0 -0.12812965 0.12812965 0.41374478 1.0 -0.12061346 0.12061346 0.42126097 1.0 -0.11309727 0.11309727 0.42877715 1.0 -0.10558108 0.10558108 0.43629334 1.0 -0.09806490 0.09806490 0.44380953 1.0 -0.09054871 0.09054871 0.45132572 1.0 -0.08303252 0.08303252 0.45884190 1.0 -0.07551633 0.07551633 0.46635809 1.0 -0.06800015 0.06800015 0.47387428 1.0 -0.06048396 0.06048396 0.48139047 1.0 -0.06048396 0.06048396 0.48139047 1.0 -0.05184339 0.05184339 0.48404897 1.0 -0.04320283 0.04320283 0.48670748 1.0 -0.03456226 0.03456226 0.48936598 1.0 -0.02592170 0.02592170 0.49202449 1.0 -0.01728113 0.01728113 0.49468299 1.0 -0.00864057 0.00864057 0.49734150 1.0 0.00000000 0.00000000 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 0.25000000 0.25000000 0.25000000 1.0 0.24264706 0.25735294 0.24264706 1.0 0.23529412 0.26470588 0.23529412 1.0 0.22794118 0.27205882 0.22794118 1.0 0.22058824 0.27941176 0.22058824 1.0 0.21323529 0.28676471 0.21323529 1.0 0.20588235 0.29411765 0.20588235 1.0 0.19852941 0.30147059 0.19852941 1.0 0.19117647 0.30882353 0.19117647 1.0 0.18382353 0.31617647 0.18382353 1.0 0.17647059 0.32352941 0.17647059 1.0 0.16911765 0.33088235 0.16911765 1.0 0.16176471 0.33823529 0.16176471 1.0 0.15441176 0.34558824 0.15441176 1.0 0.14705882 0.35294118 0.14705882 1.0 0.13970588 0.36029412 0.13970588 1.0 0.13235294 0.36764706 0.13235294 1.0 0.12500000 0.37500000 0.12500000 1.0 0.11764706 0.38235294 0.11764706 1.0 0.11029412 0.38970588 0.11029412 1.0 0.10294118 0.39705882 0.10294118 1.0 0.09558824 0.40441176 0.09558824 1.0 0.08823529 0.41176471 0.08823529 1.0 0.08088235 0.41911765 0.08088235 1.0 0.07352941 0.42647059 0.07352941 1.0 0.06617647 0.43382353 0.06617647 1.0 0.05882353 0.44117647 0.05882353 1.0 0.05147059 0.44852941 0.05147059 1.0 0.04411765 0.45588235 0.04411765 1.0 0.03676471 0.46323529 0.03676471 1.0 0.02941176 0.47058824 0.02941176 1.0 0.02205882 0.47794118 0.02205882 1.0 0.01470588 0.48529412 0.01470588 1.0 0.00735294 0.49264706 0.00735294 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01935266 0.51636163 -0.01935266 1.0 0.03870532 0.53272326 -0.03870532 1.0 0.05805797 0.54908488 -0.05805797 1.0 0.07741063 0.56544651 -0.07741063 1.0 0.09676329 0.58180814 -0.09676329 1.0 0.11611595 0.59816977 -0.11611595 1.0 0.13546861 0.61453139 -0.13546861 1.0 0.15482126 0.63089302 -0.15482126 1.0 0.17417392 0.64725465 -0.17417392 1.0 0.19352658 0.66361628 -0.19352658 1.0 0.21287924 0.67997790 -0.21287924 1.0 0.23223190 0.69633953 -0.23223190 1.0 0.25158455 0.71270116 -0.25158455 1.0 0.27093721 0.72906279 -0.27093721 1.0 0.27093721 0.72906279 -0.27093721 1.0 0.27639109 0.72360891 -0.27639109 1.0 0.28184496 0.71815504 -0.28184496 1.0 0.28729884 0.71270116 -0.28729884 1.0 0.29275272 0.70724728 -0.29275272 1.0 0.29820659 0.70179341 -0.29820659 1.0 0.30366047 0.69633953 -0.30366047 1.0 0.30911434 0.69088566 -0.30911434 1.0 0.31456822 0.68543178 -0.31456822 1.0 0.32002210 0.67997790 -0.32002210 1.0 0.32547597 0.67452403 -0.32547597 1.0 0.33092985 0.66907015 -0.33092985 1.0 0.33638372 0.66361628 -0.33638372 1.0 0.34183760 0.65816240 -0.34183760 1.0 0.34729148 0.65270852 -0.34729148 1.0 0.35274535 0.64725465 -0.35274535 1.0 0.35819923 0.64180077 -0.35819923 1.0 0.36365310 0.63634690 -0.36365310 1.0 0.36910698 0.63089302 -0.36910698 1.0 0.37456085 0.62543915 -0.37456085 1.0 0.38001473 0.61998527 -0.38001473 1.0 0.38546861 0.61453139 -0.38546861 1.0 0.39092248 0.60907752 -0.39092248 1.0 0.39637636 0.60362364 -0.39637636 1.0 0.40183023 0.59816977 -0.40183023 1.0 0.40728411 0.59271589 -0.40728411 1.0 0.41273799 0.58726201 -0.41273799 1.0 0.41819186 0.58180814 -0.41819186 1.0 0.42364574 0.57635426 -0.42364574 1.0 0.42909961 0.57090039 -0.42909961 1.0 0.43455349 0.56544651 -0.43455349 1.0 0.44000737 0.55999263 -0.44000737 1.0 0.44546124 0.55453876 -0.44546124 1.0 0.45091512 0.54908488 -0.45091512 1.0 0.45636899 0.54363101 -0.45636899 1.0 0.46182287 0.53817713 -0.46182287 1.0 0.46727674 0.53272326 -0.46727674 1.0 0.47273062 0.52726938 -0.47273062 1.0 0.47818450 0.52181550 -0.47818450 1.0 0.48363837 0.51636163 -0.48363837 1.0 0.48909225 0.51090775 -0.48909225 1.0 0.49454612 0.50545388 -0.49454612 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48148148 0.48148148 -0.48148148 1.0 0.46296296 0.46296296 -0.46296296 1.0 0.44444444 0.44444444 -0.44444444 1.0 0.42592593 0.42592593 -0.42592593 1.0 0.40740741 0.40740741 -0.40740741 1.0 0.38888889 0.38888889 -0.38888889 1.0 0.37037037 0.37037037 -0.37037037 1.0 0.35185185 0.35185185 -0.35185185 1.0 0.33333333 0.33333333 -0.33333333 1.0 0.31481481 0.31481481 -0.31481481 1.0 0.29629630 0.29629630 -0.29629630 1.0 0.27777778 0.27777778 -0.27777778 1.0 0.25925926 0.25925926 -0.25925926 1.0 0.24074074 0.24074074 -0.24074074 1.0 0.22222222 0.22222222 -0.22222222 1.0 0.20370370 0.20370370 -0.20370370 1.0 0.18518519 0.18518519 -0.18518519 1.0 0.16666667 0.16666667 -0.16666667 1.0 0.14814815 0.14814815 -0.14814815 1.0 0.12962963 0.12962963 -0.12962963 1.0 0.11111111 0.11111111 -0.11111111 1.0 0.09259259 0.09259259 -0.09259259 1.0 0.07407407 0.07407407 -0.07407407 1.0 0.05555556 0.05555556 -0.05555556 1.0 0.03703704 0.03703704 -0.03703704 1.0 0.01851852 0.01851852 -0.01851852 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00742428 -0.00742428 0.00742428 1.0 0.01484855 -0.01484855 0.01484855 1.0 0.02227283 -0.02227283 0.02227283 1.0 0.02969710 -0.02969710 0.02969710 1.0 0.03712138 -0.03712138 0.03712138 1.0 0.04454565 -0.04454565 0.04454565 1.0 0.05196993 -0.05196993 0.05196993 1.0 0.05939420 -0.05939420 0.05939420 1.0 0.06681848 -0.06681848 0.06681848 1.0 0.07424276 -0.07424276 0.07424276 1.0 0.08166703 -0.08166703 0.08166703 1.0 0.08909131 -0.08909131 0.08909131 1.0 0.09651558 -0.09651558 0.09651558 1.0 0.10393986 -0.10393986 0.10393986 1.0 0.11136413 -0.11136413 0.11136413 1.0 0.11878841 -0.11878841 0.11878841 1.0 0.12621268 -0.12621268 0.12621268 1.0 0.13363696 -0.13363696 0.13363696 1.0 0.14106124 -0.14106124 0.14106124 1.0 0.14848551 -0.14848551 0.14848551 1.0 0.15590979 -0.15590979 0.15590979 1.0 0.16333406 -0.16333406 0.16333406 1.0 0.17075834 -0.17075834 0.17075834 1.0 0.17818261 -0.17818261 0.17818261 1.0 0.18560689 -0.18560689 0.18560689 1.0 0.19303116 -0.19303116 0.19303116 1.0 0.20045544 -0.20045544 0.20045544 1.0 0.20787971 -0.20787971 0.20787971 1.0 0.21530399 -0.21530399 0.21530399 1.0 0.22272827 -0.22272827 0.22272827 1.0 0.23015254 -0.23015254 0.23015254 1.0 0.23757682 -0.23757682 0.23757682 1.0 0.24500109 -0.24500109 0.24500109 1.0 0.25242537 -0.25242537 0.25242537 1.0 0.25984964 -0.25984964 0.25984964 1.0 0.26727392 -0.26727392 0.26727392 1.0 0.27469819 -0.27469819 0.27469819 1.0 0.28212247 -0.28212247 0.28212247 1.0 0.28954675 -0.28954675 0.28954675 1.0 0.28954675 -0.28954675 0.28954675 1.0 0.30357696 -0.27024363 0.27024363 1.0 0.31760718 -0.25094051 0.25094051 1.0 0.33163740 -0.23163740 0.23163740 1.0 0.34566761 -0.21233428 0.21233428 1.0 0.35969783 -0.19303116 0.19303116 1.0 0.37372805 -0.17372805 0.17372805 1.0 0.38775826 -0.15442493 0.15442493 1.0 0.40178848 -0.13512181 0.13512181 1.0 0.41581870 -0.11581870 0.11581870 1.0 0.42984892 -0.09651558 0.09651558 1.0 0.44387913 -0.07721247 0.07721247 1.0 0.45790935 -0.05790935 0.05790935 1.0 0.47193957 -0.03860623 0.03860623 1.0 0.48596978 -0.01930312 0.01930312 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.49456522 0.00543478 0.00543478 1.0 0.48913043 0.01086957 0.01086957 1.0 0.48369565 0.01630435 0.01630435 1.0 0.47826087 0.02173913 0.02173913 1.0 0.47282609 0.02717391 0.02717391 1.0 0.46739130 0.03260870 0.03260870 1.0 0.46195652 0.03804348 0.03804348 1.0 0.45652174 0.04347826 0.04347826 1.0 0.45108696 0.04891304 0.04891304 1.0 0.44565217 0.05434783 0.05434783 1.0 0.44021739 0.05978261 0.05978261 1.0 0.43478261 0.06521739 0.06521739 1.0 0.42934783 0.07065217 0.07065217 1.0 0.42391304 0.07608696 0.07608696 1.0 0.41847826 0.08152174 0.08152174 1.0 0.41304348 0.08695652 0.08695652 1.0 0.40760870 0.09239130 0.09239130 1.0 0.40217391 0.09782609 0.09782609 1.0 0.39673913 0.10326087 0.10326087 1.0 0.39130435 0.10869565 0.10869565 1.0 0.38586957 0.11413043 0.11413043 1.0 0.38043478 0.11956522 0.11956522 1.0 0.37500000 0.12500000 0.12500000 1.0 0.36956522 0.13043478 0.13043478 1.0 0.36413043 0.13586957 0.13586957 1.0 0.35869565 0.14130435 0.14130435 1.0 0.35326087 0.14673913 0.14673913 1.0 0.34782609 0.15217391 0.15217391 1.0 0.34239130 0.15760870 0.15760870 1.0 0.33695652 0.16304348 0.16304348 1.0 0.33152174 0.16847826 0.16847826 1.0 0.32608696 0.17391304 0.17391304 1.0 0.32065217 0.17934783 0.17934783 1.0 0.31521739 0.18478261 0.18478261 1.0 0.30978261 0.19021739 0.19021739 1.0 0.30434783 0.19565217 0.19565217 1.0 0.29891304 0.20108696 0.20108696 1.0 0.29347826 0.20652174 0.20652174 1.0 0.28804348 0.21195652 0.21195652 1.0 0.28260870 0.21739130 0.21739130 1.0 0.27717391 0.22282609 0.22282609 1.0 0.27173913 0.22826087 0.22826087 1.0 0.26630435 0.23369565 0.23369565 1.0 0.26086957 0.23913043 0.23913043 1.0 0.25543478 0.24456522 0.24456522 1.0 0.25000000 0.25000000 0.25000000 1.0 0.06048396 -0.06048396 0.51860953 1.0 0.06593783 -0.06593783 0.51315566 1.0 0.07139171 -0.07139171 0.50770178 1.0 0.07684559 -0.07684559 0.50224791 1.0 0.08229946 -0.08229946 0.49679403 1.0 0.08775334 -0.08775334 0.49134015 1.0 0.09320721 -0.09320721 0.48588628 1.0 0.09866109 -0.09866109 0.48043240 1.0 0.10411497 -0.10411497 0.47497853 1.0 0.10956884 -0.10956884 0.46952465 1.0 0.11502272 -0.11502272 0.46407077 1.0 0.12047659 -0.12047659 0.45861690 1.0 0.12593047 -0.12593047 0.45316302 1.0 0.13138435 -0.13138435 0.44770915 1.0 0.13683822 -0.13683822 0.44225527 1.0 0.14229210 -0.14229210 0.43680139 1.0 0.14774597 -0.14774597 0.43134752 1.0 0.15319985 -0.15319985 0.42589364 1.0 0.15865372 -0.15865372 0.42043977 1.0 0.16410760 -0.16410760 0.41498589 1.0 0.16956148 -0.16956148 0.40953202 1.0 0.17501535 -0.17501535 0.40407814 1.0 0.18046923 -0.18046923 0.39862426 1.0 0.18592310 -0.18592310 0.39317039 1.0 0.19137698 -0.19137698 0.38771651 1.0 0.19683086 -0.19683086 0.38226264 1.0 0.20228473 -0.20228473 0.37680876 1.0 0.20773861 -0.20773861 0.37135488 1.0 0.21319248 -0.21319248 0.36590101 1.0 0.21864636 -0.21864636 0.36044713 1.0 0.22410024 -0.22410024 0.35499326 1.0 0.22955411 -0.22955411 0.34953938 1.0 0.23500799 -0.23500799 0.34408550 1.0 0.24046186 -0.24046186 0.33863163 1.0 0.24591574 -0.24591574 0.33317775 1.0 0.25136961 -0.25136961 0.32772388 1.0 0.25682349 -0.25682349 0.32227000 1.0 0.26227737 -0.26227737 0.31681613 1.0 0.26773124 -0.26773124 0.31136225 1.0 0.27318512 -0.27318512 0.30590837 1.0 0.27863899 -0.27863899 0.30045450 1.0 0.28409287 -0.28409287 0.29500062 1.0 0.28954675 -0.28954675 0.28954675 1.0 0.71045325 0.28954675 -0.28954675 1.0 0.70293707 0.29706293 -0.29706293 1.0 0.69542088 0.30457912 -0.30457912 1.0 0.68790469 0.31209531 -0.31209531 1.0 0.68038850 0.31961150 -0.31961150 1.0 0.67287232 0.32712768 -0.32712768 1.0 0.66535613 0.33464387 -0.33464387 1.0 0.65783994 0.34216006 -0.34216006 1.0 0.65032375 0.34967625 -0.34967625 1.0 0.64280757 0.35719243 -0.35719243 1.0 0.63529138 0.36470862 -0.36470862 1.0 0.62777519 0.37222481 -0.37222481 1.0 0.62025900 0.37974100 -0.37974100 1.0 0.61274281 0.38725719 -0.38725719 1.0 0.60522663 0.39477337 -0.39477337 1.0 0.59771044 0.40228956 -0.40228956 1.0 0.59019425 0.40980575 -0.40980575 1.0 0.58267806 0.41732194 -0.41732194 1.0 0.57516188 0.42483812 -0.42483812 1.0 0.56764569 0.43235431 -0.43235431 1.0 0.56012950 0.43987050 -0.43987050 1.0 0.55261331 0.44738669 -0.44738669 1.0 0.54509713 0.45490287 -0.45490287 1.0 0.53758094 0.46241906 -0.46241906 1.0 0.53006475 0.46993525 -0.46993525 1.0 0.52254856 0.47745144 -0.47745144 1.0 0.51503238 0.48496762 -0.48496762 1.0 0.50751619 0.49248381 -0.49248381 1.0 0.50000000 0.50000000 -0.50000000 1.0