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[求助]
求指點(diǎn),計(jì)算聲子譜 failed 已有2人參與
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請(qǐng)教大佬,CASTEP 先結(jié)構(gòu)優(yōu)化.之后 2 * 2 * 1 報(bào)胞后, 28個(gè)原子, 計(jì)算聲子譜 encut=310 , task=energy GGA PBE , 32核的,為避免內(nèi)存不足,用1個(gè)核來(lái)計(jì)算。 failed 提示: MEMORY AND SCRATCH DISK ESTIMATES PER PROCESS --------------+ | Memory Disk | | Model and support data 109.4 MB 160.8 MB | | Electronic energy minimisation requirements 26.4 MB 80.7 MB | | ----------------------------- | | Approx. total storage required per process 135.8 MB 241.5 MB | | | | Requirements will fluctuate during execution and may exceed these estimates | |
木蟲(chóng) (正式寫(xiě)手)
木蟲(chóng) (正式寫(xiě)手)

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