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MS求助声子谱，谢谢大家！
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各位前辈好！我最近计算钛酸钡不等价掺杂（PS：超胞2×2×2 无禁带宽度），采用的泛函是GGA+PBE，赝势为norm-conserving，linear-response法 计算声子谱出现一些问题，如下图，不知道什么原因，计算的声子谱为一条为0的直线。希望各位前辈能指点一二，另外我还计算了一下红外和拉曼等性质，也是出现了错误，错误显示如下： 链接: https://pan.baidu.com/s/1EQHsZHlfM8dzBJmzqTqmjA?pwd=rutp 提取码: rutp 复制这段内容后打开百度网盘手机App，操作更方便哦 WARNING: Ground state wavefunctions and density data in check file marked as unconverged. because some parameters changed on continuation Writing model to BaTiO3_Efield.check ??????????????????????????????????????????????????????????????????????????????? WARNING: Variational DFPT solver is not implemented for metallic (partial occupancy) systems but PHONON_DFPT_METHOD == "ALLBANDS". Parameter PHONON_DFPT_METHOD changed to "DM" ??????????????????????????????????????????????????????????????????????????????? ??????????????????????????????????????????????????????????????????????????????? INFORMATION: Calculation of Born effective charges and IR intensities is not meaningful for metallic (partial occupancy) systems. Parameter CALCULATE_BORN_CHARGES changed to .FALSE. ??????????????????????????????????????????????????????????????????????????????? ??????????????????????????????????????????????????????????????????????????????? INFORMATION: Calculation of LO/TO splitting is not meaningful for metallic (partial occupancy) systems. Parameter PHONON_CALC_LO_TO_SPLITTING changed to .FALSE. ??????????????????????????????????????????????????????????????????????????????? Error: secondd_polarizability called with partial occupancy (metallic) system Current trace stack: secondd_polarisability phonon_calculate_dynamical_dfpt phonon_calculate castep Error: secondd_polarizability called with partial occupancy (metallic) system Error: secondd_polarizability called with partial occupancy (metallic) system |
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轩城?July(金币+1): 谢谢参与
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