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Hi,
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<div class="">Your block</div>
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<blockquote type="cite" class="">begin kpoint_path<br class="">
G 0.00000 0.00000 0.00000 K 0.33333 0.33333 0.00000<br class="">
H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000<br class="">
G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000 <br class="">
L 0.50000 0.00000 0.50000 A 0.00000 0.00000 0.50000<br class="">
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end kpoint_path</blockquote>
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<div class="">Means: do the segment G-K, then H-A, then G-M, then L-A.</div>
<div class="">If you want all segments, you have to add more lines for the missing path segments, e.g.</div>
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<div class="">G 0.00000 0.00000 0.00000 K 0.33333 0.33333 0.00000</div>
<div class=""><b class="">K 0.33333 0.33333 0.00000 H 0.33333 0.33333 0.50000 </b><br class="">
H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000</div>
<div class="">[…]</div>
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<div class="">Best,</div>
<div class="">Giovanni</div>
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-- <br class="">
Giovanni Pizzi<br class="">
Theory and Simulation of Materials and MARVEL, EPFL<br class="">
<a href="http://people.epfl.ch/giovanni.pizzi" class="">http://people.epfl.ch/giovanni.pizzi</a><br class="">
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</div>
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<blockquote type="cite" class="">
<div class="">On 6 Apr 2018, at 13:55, VineetKumar Pandey <<a href="mailto:vineetkumar.pandey@students.iiserpune.ac.in" class="">vineetkumar.pandey@students.iiserpune.ac.in</a>> wrote:</div>
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<div class="">Dear users<br class="">
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I am calculating electronic band structure of bulk PbI2 which has a hexagonal unit cell, along with a path G-K-H-A-G-M-L-A, where H and L are just 0.5 (crystal) unit above along z direction to K and M respectively. While plotting the band structure, its not
considering any point between K-H and similarly in M-L. By default , it generates 100 points between two kpoint.But in my case it's not happening, so I am getting discontinuities in valence bands .please help me to fix it ?
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<div class="">I am writing my case.win input file<br class="">
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num_bands = 18<br class="">
num_wann = 18<br class="">
spinors='true'<br class="">
exclude_bands = 1-15 , 34,35<br class="">
dis_win_max = 8.0d0<br class="">
dis_froz_max = 4.0d0<br class="">
dis_win_min = 0.0d0<br class="">
dis_num_iter = 100000<br class="">
dis_mix_ratio = 0.5d0<br class="">
guiding_centres=T<br class="">
num_iter = 50000<br class="">
num_print_cycles = 10000<br class="">
conv_window = 3000<br class="">
Begin Atoms_Frac<br class="">
Pb 0.000000000 0.000000000 0.000000000<br class="">
I 0.333333330 0.666666670 0.260732656<br class="">
I 0.666666670 0.333333330 -0.260732656<br class="">
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End Atoms_Frac<br class="">
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Begin Projections<br class="">
Pb:p<br class="">
!Pb:s<br class="">
!I:s<br class="">
I:p<br class="">
End Projections<br class="">
bands_num_points = 100<br class="">
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begin kpoint_path<br class="">
G 0.00000 0.00000 0.00000 K 0.33333 0.33333 0.00000<br class="">
H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000<br class="">
G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000 <br class="">
L 0.50000 0.00000 0.50000 A 0.00000 0.00000 0.50000<br class="">
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end kpoint_path<br class="">
restart = plot<br class="">
bands_plot = true<br class="">
!bands_plot_format=xmgr<br class="">
Begin Unit_Cell_Cart<br class="">
bohr<br class="">
8.78191197022114129 0.000000000 0.000000000<br class="">
-4.39095598080199539 7.60535885550042164 0.000000000<br class="">
0.000000000 0.000000000 13.42955403624217233<br class="">
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End Unit_Cell_Cart<br class="">
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mp_grid = 15 15 6<br class="">
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begin kpoints<br class="">
0.00000000 0.00000000 0.00000000 7.407407e-04 <br class="">
....<br class="">
....<br class="">
0.93333333 0.93333333 0.83333333 7.407407e-04<br class="">
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<div class=""> end kpoints<br class="">
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thanking you in advance <br class="">
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<div class="">Best Wishes<br class="">
Vineet Kumar Pandey<br class="">
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IISER PUNE, INDIA<br class="">
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PINCODE-411008<br class="">
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Phone: +91 8853094275<br class="">
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