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[求助]
求助如何解决Error in popn_invert_complex: dgetrf -> singular
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求助各位，麻烦给看看是怎么回事呢，谢谢。情况是这样的，计算Mg掺杂CuAlO2，结构优化成功了，后面计算dos的时候出错了，dos.castep里的内容是： Pseudo atomic calculation performed for O 2s2 2p4 Converged in 25 iterations to a total energy of -429.5309 eV Pseudo atomic calculation performed for Mg 2p6 3s2 Converged in 21 iterations to a total energy of -972.1949 eV Pseudo atomic calculation performed for Al 3s2 3p1 Converged in 11 iterations to a total energy of -52.7384 eV Pseudo atomic calculation performed for Cu 3d10 4s1 Converged in 51 iterations to a total energy of -1342.4825 eV Error in popn_invert_complex: dgetrf -> singular Current trace stack: popn_invert_complex popn_calculate_matrixes popn_calculate_mulliken run_band_structure castep |
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