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Charge density calculations must be changed to work with Bader analysis and better compatibility with Vesta. The tutorial at https://wiki.fysik.dtu.dk/gpaw/tutorialsexercises/wavefunctions/charge/char…
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Dear SpinW team,
Hope you all stay well and healthy.
I want to ask about spin quantum number S.
I have a hard time addressing the spin quantum number S.
I used the same Jij value to calculate …
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**Summary**
Hello everyone,
I am looking for a function in pyiron to do Bader charge analysis.
**Detailed Description**
Usually, it can be done with an executable developed by Prof. Henkelm…
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Does a feature currently exist to calculate Bader charges from the QMC electron density. This can be as minimal as identifying the zero flux surface around atoms (such as vtst tools employed on VASP C…
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Certain domains, such as http://indianexpress.com/ , http://tabletmag.com/ , and http://drudgereport.com/ do not work. Newspaper is unable to populate/find any news articles on these sites.
We have…
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**Describe the issue**
Good evening to whom it may concern,
I am using sisl generally and specifically the following command to plot the charge transfer in 3D
```
sgrid DeltaRho.grid.nc --geometry…
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Hello dear Shankar,
how could I obtain CoreDensity and then total electron density from JDFTX? I'd like to calculate atomic charges using "bader" program. The problem is, that if I specify CoreDen…
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Posting here for feedback/discussion.
## Summary
It would be useful to be able to:
* Make it easy (via a mongo query) to see what volumetric data is available for a given task doc
* Option…
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Hi John,
I was just reading the code you pushed recently in bader.py. I recently updated the way to do it in my fork of jasp, which I feel seems to work a little better. In the old approach, by savin…
prtkm updated
7 years ago