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problems with plotting the band structure. Date: 2016/07/29 16:18 Name: Rohit Goel   <goelrohit546@gmail.com> On converting the .Band file to .GNUBAND/.BANDA as instructed in the manual. the output does not seem right i think after conversion . There plot does not look right at all. could somebody please explain the discrepancies to me. here i will post 2 of the results please look at them. the .Band file is: 32 0 -0.199385594328305 0.250181995170091 0.000000000000000 0.000000000000000 0.000000000000000 1.550801639836993 0.000000000000000 0.000000000000000 0.000000000000000 0.338931571438381 1 15 0.000000000000000 0.000000000000000 0.000000000000000 0.225733000000000 0.466417000000000 0.305810000000000 g X 32 0.000000000000000 0.000000000000000 0.000000000000000 -1.186481412644246 -1.186481411562536 -0.809304579943730 -0.809304579009258 -0.803956171416196 -0.803956170986044 -0.669145309988289 -0.669145309842155 -0.599183419663770 -0.599183418897099 -0.413104439849742 -0.413104438348745 -0.404286758197197 -0.404286757687409 -0.368714690160506 -0.368714689376563 -0.345010472367553 -0.345010471656389 -0.310835188962734 -0.310835188342563 -0.109880868831813 -0.109880867973353 -0.092743230360325 -0.092743229874320 0.190300242948323 0.190300244498933 0.256776824844132 0.256776825008916 0.307996346973578 0.307996348090310 2.337874666131979 2.337874667252670 32 0.016123785714286 0.033315500000000 0.021843571428571 -1.185500331354335 -1.185460038044347 -0.808141270082309 -0.808138526146279 -0.803031289448574 -0.802957522589811 -0.668314448584827 -0.668257666823209 -0.598288481020705 -0.598262815712200 -0.420310528363580 -0.420173116493064 -0.402852791765944 -0.402845265145222 -0.367561326938874 -0.367540968271692 -0.343505405583560 -0.343425819018050 -0.309582855877057 -0.309576092554879 -0.108201693395998 -0.108092646670167 -0.091640008980770 -0.091629735195862 0.179318270344250 0.179330621822481 0.247218489927620 0.247250324621577 0.299082977926415 0.299091640791911 2.343676040157658 2.343684355322472 32 0.032247571428571 0.066631000000000 0.043687142857143 -1.182498478915921 -1.182417949244931 -0.804645381913330 -0.804640420151864 -0.800194069160208 -0.800044914884355 -0.665751958611887 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0.101948671074977 0.178753765168661 0.178882483934266 0.236039339502734 0.236058735963444 2.383354752384085 2.383372867414510 32 0.064495142857143 0.133262000000000 0.087374285714286 -1.170212427560954 -1.170051668416855 -0.790630329051228 -0.790624888981873 -0.788944598402909 -0.788639925904463 -0.655309177526883 -0.655046651537102 -0.584241008427933 -0.584142914019852 -0.505400210403510 -0.505238493609113 -0.383268190467855 -0.383153697884183 -0.350417839348270 -0.350329066813701 -0.322637816492032 -0.322546741325044 -0.290702723080718 -0.290684383318365 -0.084910357085125 -0.084446063107849 -0.075939103499392 -0.075849603606490 0.046191077096652 0.046307966870950 0.128468067671818 0.128692129210052 0.190473321877524 0.190496357105119 2.410808450527538 2.410826986363769 32 0.080618928571429 0.166577500000000 0.109217857142857 -1.160784410254606 -1.160583604257572 -0.780864850452370 -0.780398204620661 -0.780018514963438 -0.779967568034664 -0.647462275372521 -0.647074398872996 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0.103770162103116 0.103794880764591 2.616379512419033 2.616380308660650 32 0.209609214285714 0.433101500000000 0.283966428571429 -1.007296795913579 -1.006858589092406 -0.856267819552116 -0.855679816564132 -0.661682685881955 -0.661537722952043 -0.612843988126356 -0.612777906756833 -0.515460332187378 -0.515381583079490 -0.471599347818569 -0.471283690773452 -0.416689373153823 -0.416523149090092 -0.363411870149813 -0.363277516544529 -0.274428508765024 -0.274195793962088 -0.205386384517934 -0.205155096971121 -0.183020383437456 -0.182955422393739 -0.147580154051369 -0.147575693038353 -0.115968482435476 -0.115905477014184 0.113893787732311 0.113930793651521 0.118496295949195 0.118514800800637 2.632679708134895 2.632680211686484 32 0.225733000000000 0.466417000000000 0.305810000000000 -0.984937236255676 -0.984596696640353 -0.882137371269797 -0.881730341991416 -0.653411364091009 -0.653353095048847 -0.584359849723625 -0.584293427397996 -0.501435240767027 -0.501304539667668 -0.497208083323885 -0.497162825926612 -0.399183915941773 -0.399177454364433 -0.390972329614879 -0.390921954264808 -0.303974371426009 -0.303837218519401 -0.194598483319368 -0.194498394310209 -0.173915806230202 -0.173887950693000 -0.134964766563418 -0.134962043573541 -0.104440635863284 -0.104416398795490 0.124500760909626 0.124517233049330 0.128268018531482 0.128277731231743 2.643324426740292 2.643324689873275 The .BANDDAT1 file is:(only partial as the actual is too big) 0.166246 -16.736924 0.166246 -14.273942 0.166246 -11.810959 0.166246 -9.347977 0.166246 -6.884994 0.166246 -4.422012 0.166246 -1.959029 0.166246 0.000000 0.166246 0.503953 0.166246 2.966936 0.166246 5.429918 0.166246 7.892901 0.289672 -16.736924 0.289672 -14.273942 0.289672 -11.810959 0.289672 -9.347977 0.289672 -6.884994 0.289672 -4.422012 0.289672 -1.959029 0.289672 0.000000 0.289672 0.503953 0.289672 2.966936 0.289672 5.429918 0.289672 7.892901 0.000000 -14.684438749556 0.005733 -14.684438729514 0.011465 -14.684438664008 0.017198 -14.684438553804 0.022930 -14.684438400192 0.028663 -14.684438204971 0.034396 -14.684437970429 0.040128 -14.684437699310 0.045861 -14.684437394791 0.051594 -14.684437060439 0.057326 -14.684436700170 0.063059 -14.684436318207 0.068791 -14.684435919023 0.074524 -14.684435507299 0.080257 -14.684435087859 0.085989 -14.684434665619 0.091722 -14.684434245532 0.097455 -14.684433832522 0.103187 -14.684433431433 0.108920 -14.684433046969 0.114652 -14.684432683640 0.120385 -14.684432345708 0.126118 -14.684432037140 0.131850 -14.684431761555 0.137583 -14.684431522188 0.143315 -14.684431321847 0.149048 -14.684431162885 0.154781 -14.684431047168 0.160513 -14.684430976053 0.166246 -14.684430950375 0.166246 -14.684430950375 0.170502 -14.684430953978 0.174758 -14.684430962867 0.179014 -14.684430977032 0.183270 -14.684430996452 0.187526 -14.684431021102 0.191782 -14.684431050948 0.196038 -14.684431085949 0.200294 -14.684431126057 0.204550 -14.684431171220 0.208807 -14.684431221374 0.213063 -14.684431276453 0.217319 -14.684431336380 0.221575 -14.684431401075 0.225831 -14.684431470450 0.230087 -14.684431544411 0.234343 -14.684431622857 0.238599 -14.684431705682 0.242855 -14.684431792773 0.247111 -14.684431884012 0.251367 -14.684431979275 0.255623 -14.684432078433 0.259879 -14.684432181351 0.264135 -14.684432287889 0.268391 -14.684432397903 0.272647 -14.684432511244 0.276903 -14.684432627757 0.281160 -14.684432747285 0.285416 -14.684432869664 0.289672 -14.684432994730 0.289672 -14.684432994730 0.295022 -14.684433244532 0.300373 -14.684433502536 0.305724 -14.684433767422 0.311075 -14.684434037837 0.316425 -14.684434312398 0.321776 -14.684434589701 0.327127 -14.684434868331 0.332477 -14.684435146862 0.337828 -14.684435423872 0.343179 -14.684435697945 0.348530 -14.684435967682 0.353880 -14.684436231703 0.359231 -14.684436488662 0.364582 -14.684436737245 0.369932 -14.684436976184 0.375283 -14.684437204257 0.380634 -14.684437420300 0.385985 -14.684437623210 0.391335 -14.684437811952 0.396686 -14.684437985562 0.402037 -14.684438143153 0.407387 -14.684438283922 0.412738 -14.684438407149 0.418089 -14.684438512206 0.423440 -14.684438598556 0.428790 -14.684438665760 0.434141 -14.684438713473 0.439492 -14.684438741453 0.444842 -14.684438749556 0.000000 -14.683212957133 0.005733 -14.683212932092 0.011465 -14.683212862854 0.017198 -14.683212750230 0.022930 -14.683212595540 0.028663 -14.683212400594 0.034396 -14.683212167676 0.040128 -14.683211899513 0.045861 -14.683211599247 0.051594 -14.683211270395 0.057326 -14.683210916809 0.063059 -14.683210542632 0.068791 -14.683210152250 0.074524 -14.683209750235 0.080257 -14.683209341302 0.085989 -14.683208930243 0.091722 -14.683208521878 0.097455 -14.683208120995 0.103187 -14.683207732296 0.108920 -14.683207360338 0.114652 -14.683207009487 0.120385 -14.683206683857 0.126118 -14.683206387269 0.131850 -14.683206123204 0.137583 -14.683205894760 0.143315 -14.683205704619 0.149048 -14.683205555013 0.154781 -14.683205447697 0.160513 -14.683205383931 0.166246 -14.683205364463......and so on .GNUBAND file : set style data lines set nokey set zeroaxis set ytics 1 set mytics 5 set xra [0.000000:0.732888] set yra [-36.435255:78.599728] set ylabel "eV" set xtics ("g" 0.000000, "X" 0.732888) plot "rohit_BP.BANDDAT1" pause -1 I noticed that the values in the second column(of the .BANDDAT1 file) do not appear in the original .Band file .. could you please explain the conversion to me . Sorry for this long post.

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Re: problems with plotting the band structure. ( No.1 ) Date: 2016/07/29 16:23 Name: Rohit Goel  <goelrohit546@gmail.com> there is a second set of results also : the .Band file : 32 0 -0.199385594326600 0.250181995170091 0.000000000000000 0.000000000000000 0.000000000000000 1.550801639836993 0.000000000000000 0.000000000000000 0.000000000000000 0.338931571438381 3 15 0.000000000000000 0.000000000000000 0.000000000000000 0.500000000000000 0.000000000000000 0.000000000000000 g X 15 0.500000000000000 0.000000000000000 0.000000000000000 0.333300000000000 0.333300000000000 0.000000000000000 X K 15 0.333300000000000 0.333300000000000 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000 32 0.000000000000000 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.035714285714286 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 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-0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.142857142857143 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.178571428571429 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.214285714285714 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.250000000000000 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.285714285714286 0.000000000000000 0.000000000000000 -1.186481412640711 -1.186481411559000 -0.809304579942695 -0.809304579008219 -0.803956171413459 -0.803956170983308 -0.669145309986426 -0.669145309840286 -0.599183419662046 -0.599183418895376 -0.413104439845802 -0.413104438344809 -0.404286758195810 -0.404286757686017 -0.368714690158960 -0.368714689375016 -0.345010472367549 -0.345010471656385 -0.310835188961981 -0.310835188341810 -0.109880868829579 -0.109880867971123 -0.092743230358275 -0.092743229872274 0.190300242949752 0.190300244500357 0.256776824844205 0.256776825008990 0.307996346974795 0.307996348091527 2.337874666133756 2.337874667254447 32 0.321428571428571 0.000000000000000 0.000000000000000 and so on ,,, .. basically a very big .Band file. but in the output .BANDDAT1 it only gives 105.361577 -30.076236 105.361577 -26.203560 105.361577 -22.330885 105.361577 -18.458210 105.361577 -14.585534 105.361577 -10.712859 105.361577 -6.840184 105.361577 -2.967508 105.361577 0.000000 105.361577 0.905167 105.361577 4.777842 105.361577 8.650518 131.743011 -30.076236 131.743011 -26.203560 131.743011 -22.330885 131.743011 -18.458210 131.743011 -14.585534 131.743011 -10.712859 131.743011 -6.840184 131.743011 -2.967508 131.743011 0.000000 131.743011 0.905167 131.743011 4.777842 131.743011 8.650518 the .GNUBAND file is : set style data lines set nokey set zeroaxis set ytics 1 set mytics 5 set xra [0.000000:139.437006] set yra [-30.076236:8.650518] set ylabel "eV" set xtics ("g" 0.000000, "X" 105.361577, "K,32" 131.743011, "0.000000000000000" 139.437006) plot "Kpaths_rohit_BP_2.BANDDAT1" pause -1 this much and it is obviously coming to two straight lines as the first coloumn is same for entire set of values. where is the problem occuring during the conversion ? thanks.

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