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Hello! I am currently using CP2K-2022.2 to calculate the XTB properties of a MoS2/SWCNT/WSe2 heterostructure .
1.Using the XTB method, the calculated band gap is almost zero;
2.I tried to solve th…
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Dear YangZhong,
I am writing to you regarding a memory issue I am encountering while calculating the band structure of a system with 3903 atoms using `band_cal_parallel.py`. With parameters set to …
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**Describe the bug**
VMC energies and the variance suddenly jump for twists number 0 and 1. Although, they seem to recover for the both twists, the twist number 1 later on gets nan energies in the DM…
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The generated model does not have bonds with the target bondlength.
Parameters to reproduce the bug:
```yaml
mount_scanner_version: `main` branch
model_path: ./scanner_test_models/Fe.cell
new_elemen…
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Is the dataset used in this study available for research purpose?
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Long Yuan, Jeeyoon Jeong, Kevin Wen Chi Kwock, Emanuil S. Yanev, Michael Grandel, Daniel Rhodes, Ting S. Luk, P. James Schuck, Dmitry Yarotski, James C. Hone, Igal Brener, Rohit P. Prasankumar
> Re…
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Hi,
I'm using bolztrap2 module to compute thermoelectric coefficients of the 2D systems. Can I use straightforwardly this module for 2D systems if not what kind of changes do I need to make? For ex…
ghost updated
2 years ago
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