4
$\begingroup$

I am trying to calculate the band structure of a 2d material similar to a MOF: enter image description here

with VASP code. After calculating the Charge Density with a dense k-grid, I am using this path to calculate the band structure:

K-Path Generated by VASPKIT.
   60
Line-Mode
Reciprocal
   0.0000000000   0.0000000000   0.0000000000     GAMMA
   0.5000000000   0.5000000000   0.0000000000     M

   0.5000000000   0.5000000000   0.0000000000     M
   0.3333333333   0.6666666667   0.0000000000     K

   0.3333333333   0.6666666667   0.0000000000     K
   0.0000000000   0.0000000000   0.0000000000     GAMMA

However, the resulting band structure looks very strange (and overall, wrong): enter image description here

I tried to change the path of the K-points, but without success in obtaining a good band structure. Any advise on how to have better results? Thanks!

This is the cif file:

#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1

_chemical_name_common                  'N6 B6 C36 H30                         '
_cell_length_a                         23.098799
_cell_length_b                         23.115387
_cell_length_c                         14.992429
_cell_angle_alpha                      90.000000
_cell_angle_beta                       90.000000
_cell_angle_gamma                      59.950489
_cell_volume                           6929.091579
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_U_iso_or_equiv
   _atom_site_type_symbol
   N1         1.0     0.298826     0.403596     0.000000    Uiso  ? N
   N2         1.0     0.701221     0.702145     0.000000    Uiso  ? N
   N3         1.0     0.403888     0.297635     0.000000    Uiso  ? N
   N4         1.0     0.596037     0.701590     0.000000    Uiso  ? N
   N5         1.0     0.297918     0.298698     0.000000    Uiso  ? N
   N6         1.0     0.701898     0.596466     0.000000    Uiso  ? N
   B1         1.0     0.370733     0.369418     0.000000    Uiso  ? B
   B2         1.0     0.629330     0.740080     0.000000    Uiso  ? B
   B3         1.0     0.260099     0.370564     0.000000    Uiso  ? B
   B4         1.0     0.739807     0.630357     0.000000    Uiso  ? B
   B5         1.0     0.369752     0.259955     0.000000    Uiso  ? B
   B6         1.0     0.630050     0.629752     0.000000    Uiso  ? B
   C1         1.0     0.516009     0.409751     0.000000    Uiso  ? C
   C2         1.0     0.587883     0.925754     0.000000    Uiso  ? C
   C3         1.0     0.377797     0.478563     0.000000    Uiso  ? C
   C4         1.0     0.484198     0.925768     0.000000    Uiso  ? C
   C5         1.0     0.412367     0.513472     0.000000    Uiso  ? C
   C6         1.0     0.622496     0.856236     0.000000    Uiso  ? C
   C7         1.0     0.482788     0.480121     0.000000    Uiso  ? C
   C8         1.0     0.480861     0.375357     0.000000    Uiso  ? C
   C9         1.0     0.410512     0.408297     0.000000    Uiso  ? C
   C10        1.0     0.589739     0.818751     0.000000    Uiso  ? C
   C11        1.0     0.519749     0.517325     0.000000    Uiso  ? C
   C12        1.0     0.143879     0.480688     0.000000    Uiso  ? C
   C13        1.0     0.074260     0.515878     0.000000    Uiso  ? C
   C14        1.0     0.925394     0.590120     0.000000    Uiso  ? C
   C15        1.0     0.855802     0.624379     0.000000    Uiso  ? C
   C16        1.0     0.486125     0.587707     0.000000    Uiso  ? C
   C17        1.0     0.181336     0.410367     0.000000    Uiso  ? C
   C18        1.0     0.037058     0.482732     0.000000    Uiso  ? C
   C19        1.0     0.962792     0.519758     0.000000    Uiso  ? C
   C20        1.0     0.818547     0.591351     0.000000    Uiso  ? C
   C21        1.0     0.520825     0.622503     0.000000    Uiso  ? C
   C22        1.0     0.143723     0.377726     0.000000    Uiso  ? C
   C23        1.0     0.074156     0.412361     0.000000    Uiso  ? C
   C24        1.0     0.925915     0.486284     0.000000    Uiso  ? C
   C25        1.0     0.856337     0.521076     0.000000    Uiso  ? C
   C26        1.0     0.479023     0.143484     0.000000    Uiso  ? C
   C27        1.0     0.408686     0.181254     0.000000    Uiso  ? C
   C28        1.0     0.513853     0.073971     0.000000    Uiso  ? C
   C29        1.0     0.591142     0.590006     0.000000    Uiso  ? C
   C30        1.0     0.375679     0.143983     0.000000    Uiso  ? C
   C31        1.0     0.480396     0.037083     0.000000    Uiso  ? C
   C32        1.0     0.624313     0.519703     0.000000    Uiso  ? C
   C33        1.0     0.409997     0.074422     0.000000    Uiso  ? C
   C34        1.0     0.517458     0.962862     0.000000    Uiso  ? C
   C35        1.0     0.590155     0.484344     0.000000    Uiso  ? C
   C36        1.0     0.519388     0.856211     0.000000    Uiso  ? C
   H1         1.0     0.323209     0.507861     0.000000    Uiso  ? H
   H2         1.0     0.619323     0.429953     0.000000    Uiso  ? H
   H3         1.0     0.677090     0.830906     0.000000    Uiso  ? H
   H4         1.0     0.383472     0.567860     0.000000    Uiso  ? H
   H5         1.0     0.273807     0.454301     0.000000    Uiso  ? H
   H6         1.0     0.169336     0.509778     0.000000    Uiso  ? H
   H7         1.0     0.510005     0.320782     0.000000    Uiso  ? H
   H8         1.0     0.048799     0.570278     0.000000    Uiso  ? H
   H9         1.0     0.950693     0.619182     0.000000    Uiso  ? H
   H10        1.0     0.830160     0.678946     0.000000    Uiso  ? H
   H11        1.0     0.726373     0.727678     0.000000    Uiso  ? H
   H12        1.0     0.431688     0.616385     0.000000    Uiso  ? H
   H13        1.0     0.454630     0.271909     0.000000    Uiso  ? H
   H14        1.0     0.508494     0.168544     0.000000    Uiso  ? H
   H15        1.0     0.491333     0.677053     0.000000    Uiso  ? H
   H16        1.0     0.272257     0.273669     0.000000    Uiso  ? H
   H17        1.0     0.169031     0.323184     0.000000    Uiso  ? H
   H18        1.0     0.048623     0.383525     0.000000    Uiso  ? H
   H19        1.0     0.951630     0.431888     0.000000    Uiso  ? H
   H20        1.0     0.831201     0.491685     0.000000    Uiso  ? H
   H21        1.0     0.727482     0.545763     0.000000    Uiso  ? H
   H22        1.0     0.545291     0.726738     0.000000    Uiso  ? H
   H23        1.0     0.321069     0.169534     0.000000    Uiso  ? H
   H24        1.0     0.678920     0.490781     0.000000    Uiso  ? H
   H25        1.0     0.490383     0.830671     0.000000    Uiso  ? H
   H26        1.0     0.380918     0.049125     0.000000    Uiso  ? H
   H27        1.0     0.568275     0.048357     0.000000    Uiso  ? H
   H28        1.0     0.570444     0.380787     0.000000    Uiso  ? H
   H29        1.0     0.429750     0.951328     0.000000    Uiso  ? H
   H30        1.0     0.616744     0.951244     0.000000    Uiso  ? H
$\endgroup$
9
  • $\begingroup$ Which is the crystal structure? $\endgroup$
    – Camps
    Commented May 7 at 17:12
  • $\begingroup$ Just added it, sorry $\endgroup$
    – Laura
    Commented May 7 at 17:13
  • $\begingroup$ Is it monoclinic? Take a look here for the correct k-path. $\endgroup$
    – Camps
    Commented May 7 at 17:32
  • 1
    $\begingroup$ I think it was a conversion error. I converted it and reported here the cif file. $\endgroup$
    – Laura
    Commented May 7 at 18:41
  • 1
    $\begingroup$ I don't understand your comment. The structure is a 2D monolayer, as reported in the question. $\endgroup$
    – Laura
    Commented May 7 at 18:57

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