Edit - Matter Modeling Stack Exchange

You are not logged in. Your edit will be placed in a queue until it is peer reviewed.

We welcome edits that make the post easier to understand and more valuable for readers. Because community members review edits, please try to make the post substantially better than how you found it, for example, by fixing grammar or adding additional resources and hyperlinks.

$\begingroup$ This could probably be extended by some information about using the standardized primitive cell so that the band path is correct. I do not know that ASE ensures this. $\endgroup$

Tristan Maxson
– Tristan Maxson ♦

2021-07-11 15:21:45 +00:00
Commented Jul 11, 2021 at 15:21
$\begingroup$ I believe ASE's spacegroup submodule (depending on spglib), or using spglib directly can actually get you primitive cells, and the relevant atoms in the primitive cell. But unfortunately I've never used that part of ASE/spglib. $\endgroup$

Anubhab Haldar
– Anubhab Haldar

2021-07-11 23:24:58 +00:00
Commented Jul 11, 2021 at 23:24

Add a comment |

Correct minor typos or mistakes
Clarify meaning without changing it
Add related resources or links
Always respect the author’s intent
Don’t use edits to reply to the author

create code fences with backticks ` or tildes ~
```
like so
```
add language identifier to highlight code
```python
def function(foo):
print(foo)
```
put returns between paragraphs
for linebreak add 2 spaces at end
_italic_ or **bold**
indent code by 4 spaces
backtick escapes `like _so_`
quote by placing > at start of line
to make links (use https whenever possible)

<https://example.com>

[example](https://example.com)

<a href="https://example.com">example</a>
MathJax equations $\sin^2 \theta$

formatting help »
answering help »

MathJax help »