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Dear Dr. Shankar,
I tried to carry out density-of-states after the fixed-potential calculation but never succeed and sonmething may be wrong. There are two kinds of error information and I will prese…
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**It makes it difficult to reproduce bugs or get a good nearest neighbour precision when the CIF writer has no precision**
CIF writer seems to have no precision for output, can give some errors in ca…
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I use the Density cube file for further calculations, and in that further calculations the cube file sanity is checker by summing op the total number of electron based on the densitygrid. Sometimes I …
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Hi,
I am training GAP IP for NiAl system and has question about E0 parameter and isolated atoms energy. The dataset that I generated does not have isolated atoms. The E0 parameter showing in xml…
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Hello, I was interested in simulating a case where there is a distinction between electrode atoms (held at constant mu) and an adsorbate atom (its mu may vary). From the tutorials, I was able to gathe…
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Hi, I was trying to follow the ZrO tutorial, and I found that casm didn't write each configuration that has been enumerated into the supercell directory. For example, I get the following message after…
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I tried to implement another real-time TDDFT within PySCF package, the get_veff method in KS classs may not be able to build Fock matrix from a complex density matrix.
Is it possible to let the KS.…
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**Submitting author:** @hema-ted (He Ma)
**Repository:** https://github.com/hema-ted/pyzfs
**Version:** v1.3
**Editor:** @dfm
**Reviewer:** @xwang862, @malramsay64
**Archive:** 10.5281/zenodo.3728346
…
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Hi CASM developers.
I am new to CASM. Thanks for the great code!
I have a quick (maybe trivial...) question. I am doing enumeration for a structure with very large configuration number, so followi…
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It's time to start preparing for the RMG v3.0.0 release. This is a major release, with the biggest changes being Python 3 support and API naming style changes.
There will be an accompanying paper h…