2.以优化结构为例，PBE+DFTD3得到的晶格参数误差普遍要达到5%甚至更多，SCAN+rVV10的话，配合足够的...
最近在用各类泛函算bulk modulus。其他泛函还好就是SCAN 跟SCAN-rVV10会提示错误然后中断。错误提示如下：...
For example, in bulk black phosphorus, SCAN + rvv10 yields lattice constants in close agreement with both experiment and QMC47, and represents a considerable improvement over PBE + vdW. Concerning the phosphorene lattice con- stant along the zigzag direction, our results in Table...
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最近在用各类泛函算bulk modulus。其他泛函还好就是SCAN 跟SCAN-rVV10会提示错误然后中断。错误提示如下：...
Search or jump to... Search code, repositories, users, issues, pull requests... Provide feedback We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your...
最近在用各类泛函算bulk modulus。其他泛函还好就是SCAN 跟SCAN-rVV10会提示错误然后中断。错误提示如下：...
最近在用各类泛函算bulk modulus。其他泛函还好就是SCAN 跟SCAN-rVV10会提示错误然后中断。错误提示如下：...