Hom's Blog


Gaussian遇到错误汇总

  • 权限问题
Files in the Gaussian directory are world accessible.

权限太高, 在高斯文件夹内,输入chmod -R 750 * 即可.

  • 经典写入错误
Erroneous write during file extend. write -1 instead of 4096
Probably out of disk space.
Write error in NtrExt1: Bad address
Segmentation fault

解决办法: sudo echo 0 > /proc/sys/kernel/randomize_va_spac

  • IRC计算L123错误
Maximum number of corrector steps exceded.
Error termination via Lnk1e in /mnt/home/zhaozx/g09/l123.exe

解决: 增大irc(maxcycle=400), 默认20到了.

  • 优化计算L502错误不收敛
Convergence failure -- run terminated.
Error termination via Lnk1e in /mnt/home/zhaozx/g09/l502.exe 

解决: 增大scf(maxcycle=500)或者加入SCF(QC)

  • 优化结构时l103内坐标系统错误
Error in internal coordinate system.
Error termination via Lnk1e in /mnt/home/zhaozx/g09/l103.exe

解决: 有说增加opt=Cartesian能解决.. - 优化计算L508的SCF不收敛

Search did not lower the energy significantly.
No lower point found -- run aborted.
Error termination via Lnk1e in /mnt/home/zhaozx/g09/l508.exe

解决: 难解. SCF使用QC时不收敛产生,SCF不收敛主要由于结构不合理. 可以用小基组方法先进行计算, 优化结构后再进行进一步优化. 还有什么SCF=XQC/Int(Grid=Ultrafine)/SCF=fermi/scf=noincfock/SCF=VSHIFT=150



◆ 本文地址: http://platinhom.github.io/2015/09/05/GaussianError/, 转载请注明 ◆

前一篇: Excel函数总结
后一篇: 传输文件到集群


Contact: Hom / 已阅读()
Source 类别: CompCB  标签: CompChem  Gaussian