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greta2009

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[求助] 構(gòu)型已優(yōu)化，算頻率時(shí)出錯(cuò)了，writwa，請(qǐng)問(wèn)是什么原因？如果改gjf文件？

構(gòu)型已優(yōu)化，算頻率時(shí)出錯(cuò)了，writwa，請(qǐng)問(wèn)是什么原因？如果改gjf文件？
out文件出錯(cuò)如下：
Minotr:  Closed-shell wavefunction.
      Direct CPHF calculation.
      Solving linear equations simultaneously.
      Differentiating once with respect to electric field.
            with respect to dipole field.
      Differentiating once with respect to nuclear coordinates.
      Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
      Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
      NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F.
      MDV=    196608000 using IRadAn=    2.
Generate precomputed XC quadrature information.
FoFCou: FMM=F IPFlag=          0 FMFlag=          0 FMFlg1=          0
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Integrals replicated using symmetry in FoFCou.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 5 ShMem 1 Linda.
      There are 108 degrees of freedom in the 1st order CPHF.
105 vectors were produced by pass  0.
AX will form 105 AO Fock derivatives at one time.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  1.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  2.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  3.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  4.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
105 vectors were produced by pass  5.
CoulSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
CalDSu:  requested number of processors reduced to: 6 ShMem 1 Linda.
44 vectors were produced by pass  6.
CalDSu:  requested number of processors reduced to:  14 ShMem 1 Linda.
writwa
這是什么出錯(cuò)了？我算過(guò)其他的同分異構(gòu)體，頻率都能算出來(lái)，這個(gè)為什么就算死了呢？請(qǐng)教各位大俠

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1樓 2012-04-21 08:14:40

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【答案】應(yīng)助回帖

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感謝參與，應(yīng)助指數(shù) +1
zhou2009: 金幣+5 2012-04-22 11:00:21

rwf文件大了，讀寫(xiě)空間不夠。

用%rwf=a,2gb,b,2gb,c,2gb分割下吧.

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喂人民服霧。

2樓2012-04-21 09:06:55

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補(bǔ)充下，如果不是win系統(tǒng)，加大內(nèi)存吧。

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喂人民服霧。

3樓2012-04-21 09:10:52

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greta2009

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非常感謝書(shū)萬(wàn)里的回復(fù)，不過(guò)我不會(huì)發(fā)金幣，誰(shuí)能幫我送給書(shū)萬(wàn)里五個(gè)金幣。

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4樓2012-04-21 20:55:17

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