针对您在使用VASP进行optpbe-vdw计算时遇到的错误提示“please define parameter vdw_s6 for this functional”,以下是一些解决步骤和建议: 确认错误消息的具体含义: 错误消息表明VASP在计算过程中需要vdw_s6参数,但在当前的输入文件中没有找到该参数的定义。 查找关于"optpbe-vdw"和"vdw_s6"参数的相关信息: opt...
vdWThe accuracy of several local and non-local van der Waals-corrected exchange correlation functionals on the description of the effect of pressure on ice has been investigated. In a preliminary survey, the non-local van der Waals-correction used in conjunction with the optPBE functional was ...
optPBE-vdW density functional theory study of liquid water and pressure-induced structural evolution in ice Ihdoi:info:doi/10.1139/cjc-2017-0201TseEnglishCanadian Journal of Chemistry