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I'm reaching out on behalf of a user on our cluster. Half way through an OTF training with SGP_Wrapper the job terminates with this error:
```
Traceback (most recent call last):
File "/apps/softw…
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**Describe the bug**
The Critic2Caller.from_path method should read in the charge densities from a Vasp calculation (AECCAR0 and AECCAR2) to generate the a total electron density field. The script th…
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I've tried to open a new project with a file.xyz but "Error code: 2" showed up. Please kindly show me how to fix this.
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So, we have automatic restarting capabilities. In theory.
To restart calculations that failed due to time limit, some additions are necessary:
VaspParser needs to define a `MAX_TIME_WARNING` and …
DropD updated
6 years ago
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Dear Developers,
While trying to get Kappa with the command "AICON --phon --tmin 300 --tmax 1000 --tstep 50", I encountered this error messages:
/home/max/anaconda3/lib/python3.10/site-packages/…
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Thank you very much for sharing this code!
I'm having some problems interpolating the force constants. The produced POSCAR_X is unreasonable when X is an odd number，like this
POSCAR_1
> generat…
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Good afternoon,
I am attempting to develop a Si and a C potential using some SiC VASP data I have collected. My VASP data included ab initio molecular dynamics runs where a SiC structure was held a…
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@David-Zagaceta will implement the descriptor detailed [here](https://github.com/hackingmaterials/matminer_examples/blob/master/notebooks/machine-learning/voronoi-ward-prb-2017.ipynb)
Please includ…
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### Summary
When I use dpgen run param.json machine.json to run a job, I frequently get errors: paramiko.ssh_exception.AuthenticationException: Authentication failed.
### DeePMD-kit Version
…
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Dear Developers,
I have plotted band structure of BiSe unit cell along two different direction and I found that in the two band calculations the Fermi energy is different, therefore the energy lev…