Dear Mohammed,

I recently went through this exercise and attach the klist file. The transverse direction (-K1, K1) is generated "by hand" as Peter pointed out. I hope it will help.

Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 11/16/2019 6:16 AM, Peter Blaha wrote:
You cannot do this fully in xcrysden.

My suggestion: generate a k-mesh at the X point (perpendicular to Gamma-X, i.e. X-W direction). Edit the corresponding klist file in an editor and replace the coordinate concerning the X-point in all lines to a value where the CBM is.

Am 16.11.2019 um 10:40 schrieb Bara abujafar:
Dear Wien2k users and developers,
Hi!
I am interested in calculating the effective mass of Silicon(Si) in perpendicular direction(perpendicular to gamma-X high symmetry lines)(light transverse effective mass). My question is how to generate the klist for calculating the band structure between two generic k-points using XcrysDen program, for example Si in diamond structure? The band structure for Si is an indirect band gap. The minimum conduction band is between Gamma & X high symmetry lines. Thanks a lot in advance.
With best regards
Mohammed Abu-Jafar

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            -10    0    0  152  2.0
             -8    0    0  152  2.0
             -6    0    0  152  2.0
             -5    0    0  152  2.0
             -4    0    0  152  2.0
             -3    0    0  152  2.0
             -2    0    0  152  2.0
             -1    0    0  152  2.0
GAMMA         0    0    0  152  2.0
              1    0    0  152  2.0
              2    0    0  152  2.0
              3    0    0  152  2.0
              4    0    0  152  2.0
              5    0    0  152  2.0
              6    0    0  152  2.0
              8    0    0  152  2.0
             10    0    0  152  2.0
             12    0    0  152  2.0
             14    0    0  152  2.0
             16    0    0  152  2.0
             18    0    0  152  2.0
             20    0    0  152  2.0
             92    0    0  152  2.0
             94    0    0  152  2.0
             96    0    0  152  2.0
             98    0    0  152  2.0
            100    0    0  152  2.0
            102    0    0  152  2.0
            104    0    0  152  2.0
            106    0    0  152  2.0
            108    0    0  152  2.0
            110    0    0  152  2.0
            112    0    0  152  2.0
            114    0    0  152  2.0
            116    0    0  152  2.0
            118    0    0  152  2.0
            120    0    0  152  2.0
            122    0    0  152  2.0
            124    0    0  152  2.0
            126    0    0  152  2.0
            128    0    0  152  2.0
            130    0    0  152  2.0
            132    0    0  152  2.0
            134    0    0  152  2.0
            136    0    0  152  2.0
            138    0    0  152  2.0
            140    0    0  152  2.0
            142    0    0  152  2.0
            144    0    0  152  2.0
            146    0    0  152  2.0
            148    0    0  152  2.0
            150    0    0  152  2.0
X           132    0    0  132  2.0
-K1         182  182 -182  216  2.0
            182   20  -20  216  2.0
            182   18  -18  216  2.0
            182   16  -16  216  2.0
            182   14  -14  216  2.0
            182   12  -12  216  2.0
            182   10  -10  216  2.0
            182    8   -8  216  2.0
            182    6   -6  216  2.0
            182    5   -5  216  2.0
            182    4   -4  216  2.0
            182    3   -3  216  2.0
            182    2   -2  216  2.0
            182    1   -1  216  2.0
            182    0    0  216  2.0
            182   -1    1  216  2.0
            182   -2    2  216  2.0
            182   -3    3  216  2.0
            182   -4    4  216  2.0
            182   -5    5  216  2.0
            182   -6    6  216  2.0
            182   -8    8  216  2.0
            182  -10   10  216  2.0
            182  -12   12  216  2.0
            182  -14   14  216  2.0
            182  -16   16  216  2.0
            182  -18   18  216  2.0
            182  -20   20  216  2.0
K1          182 -182  182  216  2.0
END
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