CeO2的输出前几步，能看出SOL数值过大： (, 下载次数 Times of downloads: 0)
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非CeO2体系的输出，SOL数值稳定，可以正常收敛： (, 下载次数 Times of downloads: 0)
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文献指出CeO2溶剂化存在问题：
（ACS Catal. 2022, 12, 16, 10222–10234）
The effects of solvation by water were modeled implicitly by treating the solvent as a dielectric continuum. While VASPsol [url=](87,88)[/url] has been popularly used to study solvation effects for a variety of molecules and extended structures, self-consistent field (SCF) cycles failed to converge for the CeO2 facets. Indeed, there has been no study reporting the application of VASPsol to modeling solvation of CeO2 surfaces, to the best of our knowledge. Therefore, VASPsol was applied only to isolated molecular species at default settings.
（ACS Catal. 2022, 12, 16, 10222–10234）
Attempts to include solvent effects through implicit solvents failed owing to well-known instabilities in VASPsol (67−69) for cerium oxides. (70) We therefore attempted to obtain solvation energies by performing single-point computations using the SCCS model (71) implemented into CP2K (version: 9.1). (72) However, we were unable to converge the wave function. Similarly, attempts to obtain solvation energies using CANDLE (73) and GLSSA13 (73−75) implemented into jDFTx (version: 1.7.0) (76) failed owing to severe instabilities in the wave functions for the GLSSA13 model which resulted in unphysical solvation energy differences of up to −150 eV between different intermediates. For CANDLE on the other hand, constantly similar unphysical solvation energies of the order of 0.1 eV were obtained.