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[求助]
MS的CASTEP优化原子间距离报错
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MS的CASTEP优化金属氧化物晶胞结构的时候没有问题，但是等到优化原子间距离时就会报错，下面是CASTEP文件信息 增加SCF次数，增加迭代次数，增加截止能，减少charge。更换k值都试过了，还是不行，一直显示下面这些信息。 我这是导入的cif文件优化的，求大佬解答 *Warning* max. SCF cycles performed but system has not reached the groundstate. Current total energy = -64296.31673514 eV (energy not corrected for finite basis set) **************************************************************************** Warning: electronic minimisation did not converge when finding ground state. **************************************************************************** Writing checkpoint file... Writing analysis data to findit__0_0_2_.castep_bin Writing model to findit__0_0_2_.check Overall parallel efficiency rating: Satisfactory (60%) Data was distributed by:- G-vector (5-way); efficiency rating: Satisfactory (60%) k-point (2-way); efficiency rating: Excellent (99%) Error check_elec_ground_state : electronic_minimisation of initial cell failed. Current trace stack: check_elec_ground_state castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9 application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 [mpiexec@LAPTOP-BMDIP119] ..\hydra\utils\sock\sock.c (420): write error (Unknown error) [mpiexec@LAPTOP-BMDIP119] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 792, error 10093 |
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