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zzhqqq新蟲(chóng) (初入文壇)
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[求助]
CASTEP結(jié)構(gòu)優(yōu)化失敗怎么辦 已有1人參與
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| 嘗試用CASTEP計(jì)算Fe-g-C3N4/BiVO4吸附氧氟沙星的吸附能,結(jié)果第一步結(jié)構(gòu)優(yōu)化總是失敗,應(yīng)該調(diào)整哪些參數(shù)比較好呢? |
木蟲(chóng) (正式寫(xiě)手)
新蟲(chóng) (初入文壇)
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Information for developers: ALLOCATE request failed for array "coeffs" in routine "wave_allocate_wv" Current trace stack: wave_allocate_wv model_initialise castep application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 [mpiexec@LAPTOP-2G28I38O] ..\hydra\utils\sock\sock.c (420): write error (Unknown error) [mpiexec@LAPTOP-2G28I38O] ..\hydra\utils\launch\launch.c (121): shutdown failed, sock 688, error 10093 求助WS2模型超胞后結(jié)構(gòu)優(yōu)化出現(xiàn)這種問(wèn)題該怎么解決 |
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