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### Describe the bug
When I tried to use cc-pVTZ gaussian orbital, it works at RCUT=14au, but doesn't work at RCUT=15au.
Turning on debug mode, the `runing_scf.log` file shows
The file at l…
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The CP2K parser crashed when calculations were run with
```
&GLOBAL
PRINT_LEVEL LOW
&END GLOBAL
```
This causes the complete Quickstep output block (lines starting with `QS|`) to be omitted. T…
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Nothing here is really critical or something I would need fixed right away, just few stuff I noticed when uploading some QE files.
- [x] missing force parsing support
- [ ] likely bogus calculatio…
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This issue is meant as a discussion forum to accumulate ideas for test systems that could validate VMC and/or DMC for full algorithmic correctness for large scale systems with achievable computational…
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Dear irRep users,
I want to compute the C3z eigenvalues of a band or set of bands (say band 2927,2928) with IrRep at some k-points (say G,K and K'). In this context, i calculated the WAVECAR at thes…
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### Describe the bug
For any examples (I choose examples/scf/lcao_Si2):
```
INPUT_PARAMETERS
#Parameters (General)
pseudo_dir ../../../tests/PP_ORB
orbital_dir ../../../tests/PP_ORB
#Parame…
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Hi! Great project! I have a question: do you use the simulation cell to generate the data file? I didn't what the utility of the simulation cell here.
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### Details
When using BFGS for structural optimization, the following error occurred: trust radius is too small! Break down
When I use the CG method, the step of relaxation continues indefinitely a…
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### Describe the bug
When using LibXC for planewave basis, ABACUS and quantum espresso give similar total energies, but different unoccupied state energies, which is shown as below:
**State energ…