Hi, One of my neb calculations failed with the warning message in the out file, saying: "WARNING: scf convergence NOT achieved on image 5 cleaning-up extrapolation files"
I assume that I shall delete some files from the outdir folder where all intermediate files are stored. But what files I shall delete in order to restart the neb calculation? The image number in that calculation is 7, so in the outdir folder I have subfolders named top_1, top_2, top_3, top_4, top_5, top_6, top_7, and also some other files, namely, top.broyden, top.path0, top.path1, top.path2, top.path3. Here 'top' is the prefix I set in the input control file. Thanks a lot in advance. Paul -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091228/fafc9222/attachment.htm
