The data looks like representing the path K -> Gamma -> M -> K: (b1/3 b2/3 0) -> (0 0 0 ) -> (b1/2 0 0) -> (b1/3 b2/3 0
[]'s, Camps On Thu, Mar 28, 2019 at 6:03 PM ziba torkashvand <zitorkashv...@gmail.com> wrote: > Thank you very much. your explanation is exactly what I mean. Now my > question: from M to K is the value of kx must be constant and again for > ky repeat the above procedure or something else. If yes, I can not see this > trend in the attached data after G to M path because the value of kx is > increasing. > > Cheers, > Ziba Torkashvand > > [image: Mailtrack] > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > Sender > notified by > Mailtrack > <https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&;> > 03/28/19, > 12:34:57 PM > > On Thu, Mar 28, 2019 at 1:52 AM I. Camps <ica...@gmail.com> wrote: > >> Dear Ziba, >> >> I think I get what are you asking for. >> >> Following the reference (10.1016/j.commatsci.2010.05.010 >> <http://dx.doi.org/10.1016/j.commatsci.2010.05.010>) we have for the >> hexagonal lattice (table 13): >> Gamma point: 0 0 0 >> M point: b1/2 0 0 >> (b1, b2, b3 are the lattice parameters). >> >> In order to build the path between Gamma and M, you need to specify a >> number of points N and calculated the steps. >> >> Let put N=5 and b1=10: >> You need to calculated the numerical points between kx_initial = 0 (from >> GAMMA) and kx_final = b1/2 (from M). In this example between 0 and 5: >> kx_i = i * (kx_final - kx_initial) / N >> kx_i = i * (b1/2 - 0) / N >> kx_i = i * (b1/2) / N >> kx_i = i * 1 >> (i=0 to N) >> >> Giving: >> 0 0 0 (Gamma) >> 1 0 0 >> 2 0 0 >> 3 0 0 >> 4 0 0 >> 5 0 0 (M) >> >> []'s, >> >> Camps >> >> >> On Tue, Mar 26, 2019 at 6:14 PM <saul...@iitk.ac.in> wrote: >> >>> >>> Sym points are governed by the lattice vectors. Please read kittel' book >>> on solid state physics chapters 1 and 2 >>> >>> >>> > Thank you for your response. I see but in this references, the high >>> > symmetry points are provided just in term of lattice vectors now, my >>> > question is how kx, ky, and kz are vary along this pathes? I have >>> found a >>> > file with some data (below) but I can't find my understood relation >>> > (mensioned in my previous email) between these data for Hexagonal >>> lattice. >>> > >>> > 0.500000000000000 0.288700000000000 0 >>> > >>> > 0.493055555555556 0.284690277777778 0 >>> > >>> > 0.486111111111111 0.280680555555556 0 >>> > >>> > 0.479166666666667 0.276670833333333 0 >>> > >>> > 0.472222222222222 0.272661111111111 0 >>> > >>> > 0.465277777777778 0.268651388888889 0 >>> > >>> > 0.458333333333333 0.264641666666667 0 >>> > >>> > 0.451388888888889 0.260631944444444 0 >>> > >>> > 0.444444444444444 0.256622222222222 0 >>> > >>> > 0.437500000000000 0.252612500000000 0 >>> > >>> > 0.430555555555556 0.248602777777778 0 >>> > >>> > 0.423611111111111 0.244593055555556 0 >>> > >>> > 0.416666666666667 0.240583333333333 0 >>> > >>> > 0.409722222222222 0.236573611111111 0 >>> > >>> > 0.402777777777778 0.232563888888889 0 >>> > >>> > 0.395833333333333 0.228554166666667 0 >>> > >>> > 0.388888888888889 0.224544444444444 0 >>> > >>> > 0.381944444444444 0.220534722222222 0 >>> > >>> > 0.375000000000000 0.216525000000000 0 >>> > >>> > 0.368055555555556 0.212515277777778 0 >>> > >>> > 0.361111111111111 0.208505555555556 0 >>> > >>> > 0.354166666666667 0.204495833333333 0 >>> > >>> > 0.347222222222222 0.200486111111111 0 >>> > >>> > 0.340277777777778 0.196476388888889 0 >>> > >>> > 0.333333333333333 0.192466666666667 0 >>> > >>> > 0.326388888888889 0.188456944444444 0 >>> > >>> > 0.319444444444444 0.184447222222222 0 >>> > >>> > 0.312500000000000 0.180437500000000 0 >>> > >>> > 0.305555555555556 0.176427777777778 0 >>> > >>> > 0.298611111111111 0.172418055555556 0 >>> > >>> > 0.291666666666667 0.168408333333333 0 >>> > >>> > 0.284722222222222 0.164398611111111 0 >>> > >>> > 0.277777777777778 0.160388888888889 0 >>> > >>> > 0.270833333333333 0.156379166666667 0 >>> > >>> > 0.263888888888889 0.152369444444444 0 >>> > >>> > 0.256944444444444 0.148359722222222 0 >>> > >>> > 0.250000000000000 0.144350000000000 0 >>> > >>> > 0.243055555555556 0.140340277777778 0 >>> > >>> > 0.236111111111111 0.136330555555556 0 >>> > >>> > 0.229166666666667 0.132320833333333 0 >>> > >>> > 0.222222222222222 0.128311111111111 0 >>> > >>> > 0.215277777777778 0.124301388888889 0 >>> > >>> > 0.208333333333333 0.120291666666667 0 >>> > >>> > 0.201388888888889 0.116281944444444 0 >>> > >>> > 0.194444444444444 0.112272222222222 0 >>> > >>> > 0.187500000000000 0.108262500000000 0 >>> > >>> > 0.180555555555556 0.104252777777778 0 >>> > >>> > 0.173611111111111 0.100243055555556 0 >>> > >>> > 0.166666666666667 0.0962333333333333 0 >>> > >>> > 0.159722222222222 0.0922236111111111 0 >>> > >>> > 0.152777777777778 0.0882138888888889 0 >>> > >>> > 0.145833333333333 0.0842041666666667 0 >>> > >>> > 0.138888888888889 0.0801944444444444 0 >>> > >>> > 0.131944444444444 0.0761847222222222 0 >>> > >>> > 0.125000000000000 0.0721750000000000 0 >>> > >>> > 0.118055555555556 0.0681652777777778 0 >>> > >>> > 0.111111111111111 0.0641555555555556 0 >>> > >>> > 0.104166666666667 0.0601458333333333 0 >>> > >>> > 0.0972222222222223 0.0561361111111111 0 >>> > >>> > 0.0902777777777778 0.0521263888888889 0 >>> > >>> > 0.0833333333333334 0.0481166666666666 0 >>> > >>> > 0.0763888888888889 0.0441069444444444 0 >>> > >>> > 0.0694444444444445 0.0400972222222222 0 >>> > >>> > 0.0625000000000000 0.0360875000000000 0 >>> > >>> > 0.0555555555555556 0.0320777777777778 0 >>> > >>> > 0.0486111111111112 0.0280680555555555 0 >>> > >>> > 0.0416666666666667 0.0240583333333333 0 >>> > >>> > 0.0347222222222223 0.0200486111111111 0 >>> > >>> > 0.0277777777777778 0.0160388888888889 0 >>> > >>> > 0.0208333333333334 0.0120291666666666 0 >>> > >>> > 0.0138888888888889 0.00801944444444441 0 >>> > >>> > 0.00694444444444448 0.00400972222222218 0 >>> > >>> > 0 0 0 >>> > >>> > 0.00966183623188406 0 0 >>> > >>> > 0.0193236724637681 0 0 >>> > >>> > 0.0289855086956522 0 0 >>> > >>> > 0.0386473449275362 0 0 >>> > >>> > 0.0483091811594203 0 0 >>> > >>> > 0.0579710173913043 0 0 >>> > >>> > 0.0676328536231884 0 0 >>> > >>> > 0.0772946898550725 0 0 >>> > >>> > 0.0869565260869565 0 0 >>> > >>> > 0.0966183623188406 0 0 >>> > >>> > 0.106280198550725 0 0 >>> > >>> > 0.115942034782609 0 0 >>> > >>> > 0.125603871014493 0 0 >>> > >>> > 0.135265707246377 0 0 >>> > >>> > 0.144927543478261 0 0 >>> > >>> > 0.154589379710145 0 0 >>> > >>> > 0.164251215942029 0 0 >>> > >>> > 0.173913052173913 0 0 >>> > >>> > 0.183574888405797 0 0 >>> > >>> > 0.193236724637681 0 0 >>> > >>> > 0.202898560869565 0 0 >>> > >>> > 0.212560397101449 0 0 >>> > >>> > 0.222222233333333 0 0 >>> > >>> > 0.231884069565217 0 0 >>> > >>> > 0.241545905797101 0 0 >>> > >>> > 0.251207742028986 0 0 >>> > >>> > 0.260869578260870 0 0 >>> > >>> > 0.270531414492754 0 0 >>> > >>> > 0.280193250724638 0 0 >>> > >>> > 0.289855086956522 0 0 >>> > >>> > 0.299516923188406 0 0 >>> > >>> > 0.309178759420290 0 0 >>> > >>> > 0.318840595652174 0 0 >>> > >>> > 0.328502431884058 0 0 >>> > >>> > 0.338164268115942 0 0 >>> > >>> > 0.347826104347826 0 0 >>> > >>> > 0.357487940579710 0 0 >>> > >>> > 0.367149776811594 0 0 >>> > >>> > 0.376811613043478 0 0 >>> > >>> > 0.386473449275362 0 0 >>> > >>> > 0.396135285507246 0 0 >>> > >>> > 0.405797121739130 0 0 >>> > >>> > 0.415458957971014 0 0 >>> > >>> > 0.425120794202899 0 0 >>> > >>> > 0.434782630434783 0 0 >>> > >>> > 0.444444466666667 0 0 >>> > >>> > 0.454106302898551 0 0 >>> > >>> > 0.463768139130435 0 0 >>> > >>> > 0.473429975362319 0 0 >>> > >>> > 0.483091811594203 0 0 >>> > >>> > 0.492753647826087 0 0 >>> > >>> > 0.502415484057971 0 0 >>> > >>> > 0.512077320289855 0 0 >>> > >>> > 0.521739156521739 0 0 >>> > >>> > 0.531400992753623 0 0 >>> > >>> > 0.541062828985507 0 0 >>> > >>> > 0.550724665217391 0 0 >>> > >>> > 0.560386501449275 0 0 >>> > >>> > 0.570048337681159 0 0 >>> > >>> > 0.579710173913044 0 0 >>> > >>> > 0.589372010144928 0 0 >>> > >>> > 0.599033846376812 0 0 >>> > >>> > 0.608695682608696 0 0 >>> > >>> > 0.618357518840580 0 0 >>> > >>> > 0.628019355072464 0 0 >>> > >>> > 0.637681191304348 0 0 >>> > >>> > 0.647343027536232 0 0 >>> > >>> > 0.657004863768116 0 0 >>> > >>> > 0.666666700000000 0 0 >>> > >>> > 0.663636396363636 0.00524909090909091 0 >>> > >>> > 0.660606092727273 0.0104981818181818 0 >>> > >>> > 0.657575789090909 0.0157472727272727 0 >>> > >>> > 0.654545485454545 0.0209963636363636 0 >>> > >>> > 0.651515181818182 0.0262454545454545 0 >>> > >>> > 0.648484878181818 0.0314945454545455 0 >>> > >>> > 0.645454574545455 0.0367436363636364 0 >>> > >>> > 0.642424270909091 0.0419927272727273 0 >>> > >>> > 0.639393967272727 0.0472418181818182 0 >>> > >>> > 0.636363663636364 0.0524909090909091 0 >>> > >>> > 0.633333360000000 0.0577400000000000 0 >>> > >>> > 0.630303056363636 0.0629890909090909 0 >>> > >>> > 0.627272752727273 0.0682381818181818 0 >>> > >>> > 0.624242449090909 0.0734872727272727 0 >>> > >>> > 0.621212145454545 0.0787363636363636 0 >>> > >>> > 0.618181841818182 0.0839854545454545 0 >>> > >>> > 0.615151538181818 0.0892345454545455 0 >>> > >>> > 0.612121234545455 0.0944836363636364 0 >>> > >>> > 0.609090930909091 0.0997327272727273 0 >>> > >>> > 0.606060627272727 0.104981818181818 0 >>> > >>> > 0.603030323636364 0.110230909090909 0 >>> > >>> > 0.600000020000000 0.115480000000000 0 >>> > >>> > 0.596969716363636 0.120729090909091 0 >>> > >>> > 0.593939412727273 0.125978181818182 0 >>> > >>> > 0.590909109090909 0.131227272727273 0 >>> > >>> > 0.587878805454545 0.136476363636364 0 >>> > >>> > 0.584848501818182 0.141725454545455 0 >>> > >>> > 0.581818198181818 0.146974545454545 0 >>> > >>> > 0.578787894545455 0.152223636363636 0 >>> > >>> > 0.575757590909091 0.157472727272727 0 >>> > >>> > 0.572727287272727 0.162721818181818 0 >>> > >>> > 0.569696983636364 0.167970909090909 0 >>> > >>> > 0.566666680000000 0.173220000000000 0 >>> > >>> > 0.563636376363636 0.178469090909091 0 >>> > >>> > 0.560606072727273 0.183718181818182 0 >>> > >>> > 0.557575769090909 0.188967272727273 0 >>> > >>> > 0.554545465454545 0.194216363636364 0 >>> > >>> > 0.551515161818182 0.199465454545455 0 >>> > >>> > 0.548484858181818 0.204714545454545 0 >>> > >>> > 0.545454554545454 0.209963636363636 0 >>> > >>> > 0.542424250909091 0.215212727272727 0 >>> > >>> > 0.539393947272727 0.220461818181818 0 >>> > >>> > 0.536363643636364 0.225710909090909 0 >>> > >>> > 0.533333340000000 0.230960000000000 0 >>> > >>> > 0.530303036363636 0.236209090909091 0 >>> > >>> > 0.527272732727273 0.241458181818182 0 >>> > >>> > 0.524242429090909 0.246707272727273 0 >>> > >>> > 0.521212125454545 0.251956363636364 0 >>> > >>> > 0.518181821818182 0.257205454545455 0 >>> > >>> > 0.515151518181818 0.262454545454545 0 >>> > >>> > 0.512121214545455 0.267703636363636 0 >>> > >>> > 0.509090910909091 0.272952727272727 0 >>> > >>> > 0.506060607272727 0.278201818181818 0 >>> > >>> > 0.503030303636364 0.283450909090909 0 >>> > >>> > 0.500000000000000 0.288700000000000 0 >>> > >>> > >>> > Best, >>> > >>> > Ziba Torkashvand >>> > >>> > [image: Mailtrack] >>> > < >>> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; >>> > >>> > Sender >>> > notified by >>> > Mailtrack >>> > < >>> https://mailtrack.io?utm_source=gmail&utm_medium=signature&utm_campaign=signaturevirality5&; >>> > >>> > 03/25/19, >>> > 2:10:07 AM >>> > >>> > On Mon, Mar 25, 2019 at 1:35 AM yangxu-isee <yangxu-i...@zju.edu.cn> >>> > wrote: >>> > >>> >> >>> >> >>> >> >>> >> in 2019-03-23 23:48:01,"ziba torkashvand" <zitorkashv...@gmail.com> >>> >> Compose: >>> >> >>> >> >Dear all SIESTA users, >>> >> >I'm trying to find kpoint coordinates (kx,ky,kz) inside the >>> >> Gamma-M-K-Gamma path for my structure. I have found kpoints >>> coordinates >>> >> in >>> >> siesta output file. I think the kpoints coordinates in a hexagonal >>> >> structure must have a trend as below >>> >> >in Gamma-M path kx must be increasing and ky is zero >>> >> >in M-K path kx is constant equal to the last point in Gamma-M path >>> and >>> >> ky >>> >> is increasing >>> >> >in K-Gamma both kx and ky are decreasing. >>> >> >however, my band structure is the same as reported in papers kx and >>> ky >>> >> in >>> >> output file don't have the same trend as above. I want to know if I'm >>> in >>> >> wrong or my input fule has problem. >>> >> > >>> >> > >>> >> >Cheers, >>> >> >Ziba Torkashvand >>> >> > >>> >> > >>> >> >| | Sender notified by >>> >> >Mailtrack03/23/19, 8:16:02 PM | | >>> >> >>> > >>> >>> >>> -- >>> Prof. Sushil Auluck Phone:+91-512-6797092/6148 >>> Department of Physics +91-512-6798177(Home) >>> Indian Institute of Technology Cell :+91-9305548667 >>> Kanpur 208016 (UP) Fax :+91-512-6790914 >>> India E-mail:saul...@iitk.ac.in >>> >>> ...............................................:saul...@gmail.com >>> http://www.nplindia.org/prof-sushil-auluck >>> >>> http://www.iitk.ac.in/phy/index.php/component/content/article/2-uncategorised/124-sushil-auluck >>> http://www.iitk.ac.in/phy/People/phy_facvis.html >>> http://www.iitk.ac.in/phy/New01/profile_SA.html >>> http://www.iitk.ac.in/phy/index.php/people/faculty >>> >>> http://www.iitk.ac.in/phy/index.php/people/faculty/12-people/faculty/profile/88-sushil-auluck >>> ....................................................................... >>> ~ >>> >>>
