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ra2ghgzh木虫 (正式写手)
学痴
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[求助]
ICHARG=1和PAW方法同时使用时应该注意什么？
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看vasp the guide讲ICHARG=1时看到这么句话： In the PAW method, there is however one important point to keep in mind. For the on-site densities (that is the densities within the PAW sphere) only l-decomposed charge densities up to LMAXMIX are written. Upon restart the energies might therefore differ slightly from the fully converged energies. The discrepancies can be large for the L(S)AD+U method. In this case, one might need to increase LMAXMIX to 4 (d-elements) or even 6 (f-elements) (see Section 6.63). 没读明白，麻烦各位帮我解释一下，谢谢。 |
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