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对LiFePO4进行了多次结构优化和能带计算,但是总是会出现下面的提示,请有经验的帮忙看下是什么问题?输出的castep文件见附件。
*Warning* max. SCF cycles performed but system has not reached the groundstate.
Current total energy, E = -12191.08891072 eV
Current free energy (E-TS) = -12191.08891072 eV
(energies not corrected for finite basis set)
NB est. 0K energy (E-0.5TS) = -12191.08891072 eV
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Warning: electronic minimisation did not converge during
finite basis set correction.
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