[Wien] Generating the klist for Si in perpendicular direction to Gamma-X lines
Oleg Rubel
rubelo at mcmaster.ca
Sun Nov 17 00:35:16 CET 2019
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: rubelo at 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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>
-------------- next part --------------
-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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