Dear: I have asked this similar question before. why the result (lattice constant...etc.) of Siesta and Vasp can't compare? because I have use this two software to calculate the example provided by Siesta and also create the input file for Vasp. Though I have tried my best to set the same flag. but the results are just very different.
why the result (lattice constant...etc.) of Siesta and Vasp can't compare? Thank you! the file attached is my input for vasp and siesta -- Best Regards 邱芳瑜 Chiu Fang Yu 國立成功大學 材料科學與工程學系碩一 MOBILE：0930287221(中華) GMAIL：joyce79...@gmail.com <wisdom4...@gmail.com>
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