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- [x] verify pseudos for O
- [ ] and N
- [ ] document
- [ ] utils/ with a helper function to load it.
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The MBIS regression reported in #2272 was fixed via #2273, but there's still a few items to tackle. This part needn't be backported.
- [ ] oeprop(wfn, "MBIS_VOLUME_RATIOS") should be fine (indep oe…
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MRCC-related CTests pass with an older version (2019 with some unknown patches) of MRCC, but the 2022 release broke the interface (again?).
For what its worth, it also no longer works with Molpro 201…
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## Background
This will result in failure of non-MPI code when users want to read wavefunctions in LCAO gamma only calculation.
## Describe the solution you'd like
This is so because the function…
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The binary wavefunction output file (fort.9) will not be saved in a restarted frequency calculation. That leads to error if the calculation is restarted for multiple times. But fort.9 is printed out i…
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This is a really cool algorithm for generating game levels or maps procedurally.
https://robertheaton.com/2018/12/17/wavefunction-collapse-algorithm/
https://youtu.be/fnFj3dOKcIQ
https://youtu.b…
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Dear Shankar:
I want to read output file "####.fillings" from the previous calculation, but when i do this, it gives the following error:
`---------- Setting up k-points, bands, fillings ---------…
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I'm running into inconsistent behaviour when running a simple HF calculation on linux. See the below test which gets the one-electron integrals in the MO basis twice, and checks for consistency:
```
…
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I am running a geometry optimization for a 2x2 Cu(100) supercell. Initially I ran the calculation on 28 processes with one thread each, and the total time is about 2 hours. There are 10 reduced k-poin…
krl52 updated
2 years ago
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Dear CP2K developers,
I noticed interesting bug:
If you use cp2k.sopt or cp2k.ssmp for mixed calculations, your forces evaluation output will be printed in the same file (*-r-1.out). It doesn't effe…