[QE-users] kpoints generation in bands calculation using kpoints.x binary

[Lorenzo Paulatto]

On Mon, 28 Dec 2020, 07:49 Sitangshu Bhattacharya, <sitangshu at iiita.ac.in>
wrote:

> 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?
>

What's wrong with doing it by hand using tpiba_b or crystal_b input method
for K_POINTS? (Check the manual for details)

Cheers
.

> 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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