Dear users,
This would probably be a very silly question: how can I generate the k
points for band calculation along the high symmetry direction using
kpoints.x with weight 1?
I know the method using xcrysden or so...
The "kpoint.x" method I find useful for massive parallel coding. I tried
running the binary, but the weights have changed. Is there a trick to get
something like this, for example in case of silicon bulk:
K_POINTS { crystal }
31
1.00000000 1.00000000 1.00000000 1.00000000
0.90000000 0.95000000 0.95000000 1.00000000
0.80000000 0.90000000 0.90000000 1.00000000
0.70000000 0.85000000 0.85000000 1.00000000
0.60000000 0.80000000 0.80000000 1.00000000
0.50000000 0.75000000 0.75000000 1.00000000
0.40000000 0.70000000 0.70000000 1.00000000
0.30000000 0.65000000 0.65000000 1.00000000
0.20000000 0.60000000 0.60000000 1.00000000
0.10000000 0.55000000 0.55000000 1.00000000
0.00000000 0.50000000 0.50000000 1.00000000
0.00000000 0.45000000 0.45000000 1.00000000
0.00000000 0.40000000 0.40000000 1.00000000
0.00000000 0.35000000 0.35000000 1.00000000
0.00000000 0.30000000 0.30000000 1.00000000
0.00000000 0.25000000 0.25000000 1.00000000
0.00000000 0.20000000 0.20000000 1.00000000
0.00000000 0.15000000 0.15000000 1.00000000
0.00000000 0.10000000 0.10000000 1.00000000
0.00000000 0.05000000 0.05000000 1.00000000
0.00000000 0.00000000 0.00000000 1.00000000
0.05000000 0.00000000 0.00000000 1.00000000
0.10000000 0.00000000 0.00000000 1.00000000
0.15000000 0.00000000 0.00000000 1.00000000
0.20000000 0.00000000 0.00000000 1.00000000
0.25000000 0.00000000 0.00000000 1.00000000
0.30000000 0.00000000 0.00000000 1.00000000
0.35000000 0.00000000 0.00000000 1.00000000
0.40000000 0.00000000 0.00000000 1.00000000
0.45000000 0.00000000 0.00000000 1.00000000
0.50000000 0.00000000 0.00000000 1.00000000
Any trick would be greatly admired!
Regards,
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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