-
Hi all,
I think it might be nice at some point in the future to add a "Download all" button to the PP website which downloads all the available pseudos for the currently available elements. Perhaps…
-
### Describe the bug
When calculating DFT+U for FeO, the calculation is incorrect when the k-point density is slightly larger。
, the UV/Vis Spectra are not displayed.
**To Reproduc…
-
I raised a question [here](https://github.com/avcopan/Reaction-Model-Electronic-Structure-Schema/blob/d2b9f43d27d824eab253814d114d5a522f793b90/src/rmess/schema.py#L16) about whether the identification…
-
@vxfung @jxzhangjhu Thanks for the nice study. Could you share more details on how DFT calculations were performed? (ex. reference to equations etc.)
-
I am applying DMFT to bulk Ca2N through QE. There are three atoms/cell with 25 electrons/cell. The Ca2N s-states form the only band within 0.5eV of the Fermi level and this band is half filled.
A t…
-
First, thanks for this project! :tophat:
related to https://github.com/wellenvogel/avnav/issues/367 and https://github.com/kdschmidt1/Sail_Instrument
I noticed that the [gateway computes true w…
-
## Fix Ups
- [ ] #19
## Runtime / Memory Related Issues
- [ ] Implement Density Fitting for ERI-tensors
- [ ] Only use double precision where it is needed
## Extending the SCF submodule
- […
-
We've been trying to do some DFT calculations to replicate the energies of a subset of the conformers in the data files, and while we get close (with the same potential), we haven't been able to exact…
-
### Name
Josh Vita
### Email
vita1@llnl.gov
### Dataset name
Pb_Te_2023
### Authors
Zhanpeng Gong, Jefferson Zhe Liu, Xiangdong Ding, Jun Sun, Junkai Deng
### Links
* Paper: https://journals.…
jvita updated
4 months ago