我对vasp计算不熟悉,优化一 个180个原子的结构时没有任何错误提示信息,计算直接就中断了,但是计算同样体系32个原子时就可以完整计算,是我体系太大的原因吗?out.vasp刚开始迭代就出错,每次OUTCAR都在这里中断,
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 3072.0000000 magnetization
keeping initial charge density in first step
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Maximum index for non-local projection operator 872
Maximum index for augmentation-charges 865 (set IRDMAX)
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First call to EWALD: gamma= 0.074
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 3
FEWALD: cpu time 0.76: real time 0.76
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 2.17: real time 2.17
SETDIJ: cpu time 0.35: real time 0.38
哪位虫友帮忙解决一下吧。万分感谢呀~