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【求助】Castep在计算能带是出错
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我在用Castep几何优化一个晶体能带，当收敛条件都满足后，在计算能带时出错， Error writing wavefunction coefficients to file in wave_page Error writing wavefunction coefficients to file in wave_page Error writing wavefunction coefficients to file in wave_page Error writing wavefunction coefficients to file in wave_page [2] MPI Abort by user Aborting program ! [2] Aborting program! [0] MPI Abort by user Aborting program ! [0] Aborting program! [3] MPI Abort by user Aborting program ! [3] Aborting program! [1] MPI Abort by user Aborting program ! [1] Aborting program! 这段话是在3D Atomistic_BandStr.castep文件中看到的，不知道是什么意思，请指教。谢谢！ |
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