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Using SIESTA to Calculate Overlap Matrices for Predicting New Structures #86

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Chemyy0918 opened this issue Jan 14, 2025 · 2 comments
Open

Using SIESTA to Calculate Overlap Matrices for Predicting New Structures #86

Chemyy0918 opened this issue Jan 14, 2025 · 2 comments

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@Chemyy0918
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I have trained a model using the official graphene dataset and would like to know if SIESTA can be used to calculate the overlap matrix for predicting the properties of new structures. The documentation mentions OpenMX and ABACUS for this purpose, but not SIESTA. Thank you.
@mzjb
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mzjb commented Jan 15, 2025

The functionality for SIESTA is not yet released. However, you can achieve this by modifying the SIESTA code to construct the overlap matrix without performing SCF calculations.

@Chemyy0918
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Thank you for your prompt reply.

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@mzjb @Chemyy0918