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VASP跑分子動力學(xué)，小體系能跑，大體系作業(yè)會掉，求大腿幫忙～～
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KPOINTS用gamma或者不是gamma都一樣。 INCAR一樣的，就只能在2x2的表面跑，4x4的作業(yè)跑一步自動掉。求問解決方案，謝謝了～ 體系是有機(jī)小分子覆蓋在金屬表面。 尋求能量最低點，想試試。 作業(yè)說killed by signal 9 請問是內(nèi)存問題還是？請問怎么解決呢？ GGA = PE?????????????????? ? ?? POTIM = 2???????????????? ????????????????? ?? NPAR?? = 1 ?? LPLANE = .TRUE. ------------------------------------------ Electronic Relaxation: ----------------------------------------- ?? LREAL? = Auto???????????? ????????????????????? ?? ENCUT? = 400 ?? PREC?? = Normal???? ?? EDIFF? = 1e-5????????????? ?? IALGO? = 48???????????? ?? NELM=? 70????????????????? ?? NELMIN = 4???????????????? ? ?? ISIF?? = 0????????????? ?? ISPIN? = 2??????????????????? ------------------------------------------- Ionic Relaxation: ------------------------------------------- ?? EDIFFG =-0.03???????????? ?? NSW??? = 5000???????????? ?? IBRION = 0 -------------------------------------------- DOS Related: -------------------------------------------- ?? ISMEAR = 1 ?? SIGMA? = 0.2 ? ?LORBIT =11 --------------------------------------------?? Output Control:??????????????????????????????? --------------------------------------------?? ?? LWAVE? = .FALSE. ?? LCHARG = .FALSE. -------------------------------------------- NBLOCK = 1 KBLOCK = 50 TEBEG=300 ? TEEND=300 ? NWRITE = 0 MAXMIX = 40 SMASS = 3 發(fā)自小木蟲Android客戶端 |
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GGA = PE?????????????????? ? ?? POTIM = 2???????????????? ????????????????? ?? NPAR?? = 1 ?? LPLANE = .TRUE. ------------------------------------------ Electronic Relaxation: ----------------------------------------- ?? LREAL? = Auto???????????? ????????????????????? ?? ENCUT? = 400 ?? PREC?? = Normal???? ?? EDIFF? = 1e-5????????????? ?? IALGO? = 48???????????? ?? NELM=? 70????????????????? ?? NELMIN = 4???????????????? ? ?? ISIF?? = 0????????????? ?? ISPIN? = 2??????????????????? ------------------------------------------- Ionic Relaxation: ------------------------------------------- ?? EDIFFG =-0.03???????????? ?? NSW??? = 5000???????????? ?? IBRION = 0 -------------------------------------------- DOS Related: -------------------------------------------- ?? ISMEAR = 1 ?? SIGMA? = 0.2 ? ?LORBIT =11 --------------------------------------------?? Output Control:??????????????????????????????? --------------------------------------------?? ?? LWAVE? = .FALSE. ?? LCHARG = .FALSE. -------------------------------------------- NBLOCK = 1 KBLOCK = 50 TEBEG=300 ? TEEND=300 ? NWRITE = 0 MAXMIX = 40 SMASS = 3 求大神幫忙看看～ 發(fā)自小木蟲Android客戶端 |
14樓2018-04-06 17:04:26
2樓2018-04-05 11:42:22
3樓2018-04-05 11:45:38
4樓2018-04-05 11:48:26
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