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[交流]
MS小白，在对掺杂金属模型进行几何优化时，未能计算成功，请各位大佬帮忙看看，谢谢。
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CASTEP报错如下 *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy, E = -30281.58909604 eV Current free energy (E-TS) = -30281.67856935 eV (energies not corrected for finite basis set) NB est. 0K energy (E-0.5TS) = -30281.63383269 eV ******************************************************** Warning: electronic minimisation did not converge during finite basis set correction. ******************************************************** Checkpoint file cannot be written. Error calculate_finite_basis : Convergence failed when doing finite basis set correction. Current trace stack: calculate_finite_basis_corr check_elec_ground_state castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 [mpiexec@DESKTOP-4ISTBGR] ..\hydra\utils\sock\sock.c (420): write error (Unknown error) [mpiexec@DESKTOP-4ISTBGR] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 664, error 10093 error Log:显示： ERROR check_elec_ground_state : electronic_minimisation of initial cell failed |
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