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[求助]
请大佬们指点一下我计算态密度的时候出现一下的错误是怎么回事！！！
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请大佬们指点一下我再用Material studio计算态分波密度的时候出现一下的错误是怎么回事！！！ 我做的是掺杂Ti原子！！ 文件中显示的错误如下所示： Starting k-point: 1 of 25 on this process |<-- SPEC Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep Error with zgetrf in algor_invert_complex Current trace stack: algor_invert_complex popn_calculate_matrices_kpt popn_calculate_pdos spectral_calculate_dft castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 设置悬赏金币 收录到淘贴专辑 |
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