Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

cartesian coordiates in the imput format #59

Open
nim-hrkn opened this issue Jan 4, 2022 · 1 comment
Open

cartesian coordiates in the imput format #59

nim-hrkn opened this issue Jan 4, 2022 · 1 comment

Comments

@nim-hrkn
Copy link
Contributor

nim-hrkn commented Jan 4, 2022

For example, the ase module can write only ATOMIC_POSITIONS angstrom in the quantum espresso input format.
In the examples, you use fractional coordinates to the unit cell vectors. interface/VASP.py uses fractional coordiates, too.
It looks that interface/OpenMX.py uses cartesian coordiates, but have you encountered any accuracy problems in cartesian coordiates?

@ttadano
Copy link
Owner

ttadano commented Jan 5, 2022

I have not encountered any accuracy problems in Cartesian coordinate. Currently, ALAMODE (alm binary) only accepts fractional coordinates, so I use the fractional coordinate also for the DFT codes. OpenMX is an exception; if the fractional coordinate is used, the positions are automatically moved back to the 0<=x<1 region in OpenMX. This behavior is not convenient for getting atomic displacements from *.out files created by OpenMX.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants