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【求助】CASTEP “xxxx_Efield.castep" 出错信息求解
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计算时选了“Polarizabiltiy, IR and Raman spectra“，算输出文件"xxxx_Efield.castep" 中有下列信息，不解，求大家帮忙，先谢过了。 ??????????????????????????????????????????????????????????????????????????????? ERROR calculating ionic contribution to permittivity tiny or imaginary frequency 0.292711E-01 * i cm-1 detected Ionic Permittivity is divergent or infinite. ??????????????????????????????????????????????????????????????????????????????? =============================================================================== Optical Permittivity (f->infinity) DC Permittivity (f=0) ---------------------------------- --------------------- 2.78976 0.00000 0.00000 Infinity Infinity Infinity 0.00000 2.78976 0.00000 Infinity Infinity Infinity 0.00000 0.00000 2.69415 Infinity Infinity Infinity =============================================================================== |
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