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Hi !
I am new in pymatgen and I try to use it to produce KPOINTS file for band structure calculations with VASP. I use HighSymmKpath and Kpoints classes to produces the kpoints file.
Here is the sour…
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A common design pattern that occurs when developing `WorkChains` is that a certain `WorkChain` is wrapped by another `WorkChain`. As a result the wrapping `WorkChain` also needs to add the exact same …
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When reporting bugs/issues, please supply the following information. If
this is a feature request, please simply state the requested feature.
## System
* Pymatgen version:
* Python version:
…
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In the following lines of code
https://github.com/aiidateam/aiida-quantumespresso/blob/bcab4ecfca27cdf68a9402d020b7ebd1b644c140/aiida_quantumespresso/calculations/projwfc.py#L22
`kresolveddos` is …
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Dear Shankar,
as written in the title, I wanted to ask: how many cores can be used during a bandstructure calculation?
In the tutorials were always used 4, but can also let's say 16 cores be used?…
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Dear Shankar,
I just wanted to calculate the bandstructure of titaniumdioxide and I have an Error in common.in (see attached)
I garuntee for the lattice constants to be right I assume the erro…
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Regarding the kpoint_path options in Wannier90 , do you use it by giving in input a KpointsData? The plugin now uses that just to get the special points, so with @giovannipizzi we were thinking to all…
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@bocklund
The goal of the Running Workflows docs is to demonstrate atomate feeling "magical" - i.e., things that are normally difficult become super easy. i.e., the steps should be short and intui…
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@bocklund @shyuep - this relates to your part of atomate
## Summary
* The documentation for atomate suggests that users create their first workflow using the command: ```atwf add -l vasp -s opti…
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## System
* Pymatgen version:
* Python version:
* OS version:
## Summary
I got an error when I try to plot the projected band structure
## Example code
```import matplotlib
matpl…