-
## Issues to be fixed
### Clone workflow
> - [x] Fixed?
> - [x] Review#1
> - [x] Review#2
Clone workflow option earlier would return an error, which has been fixed.
### Missing __init__.…
-
### Discussed in https://github.com/molmod/psiflow/discussions/26
Originally posted by **b-mazur** May 17, 2024
I'm trying to reproduce mof_phase_transition.py example and I'm facing issue whe…
-
Γ point calculations are known to converge slowly and non-monotonically to the thermodynamic limit of infinite system size at zero temperature. To achieve better convergence, twist-averaged boundary c…
-
# Properties in AtomDB
This file lists the properties in AtomDB, together with their format. For any of these properties, a "promolecular" value should be possible to define. It will generally be eit…
-
Output the XC matrix in Kohn-Sham orbital representation $V^\text{xc}_{ij}=\braket{\psi_i|\hat{V}^\text{xc}|\psi_j}$ , useful for GW calculation.
-
All the excitation energies by me are vertical.
For GAMESS B3LYP optimized non-planar styrene, EOMCCSD(6-31+G*) gives /eV (8 states using symmetry A, macOS 2020R1 binarry, 6 states using the compile…
-
I ran a pretty standard DFT on a small organic molecule, and found that the initial total energy is lower than the converged total energy. Here is the log of the SCF iterations:
```
init E= -235.129…
-
### Details
[H.tar.gz](https://github.com/deepmodeling/abacus-develop/files/14075071/H.tar.gz)
SCF of a single H atom (in a large cell, gamma-only) CANNOT converge when using `nspin 2` setting. Fo…
-
I want to do some dft calculations on my laptop to try out pyscf. But I continue being unable to do anything because the small basis I use causes it to fail to find enough memory. I'm just a beginner …
-
Assume I have the electron density represented as the expansion coefficients under an DF auxiliary basis (which come from machine learning prediction). Although the kinetic energy cannot be evaluated …