Dear paul, Is your system metallic or nonmetallic? I think your convergence problem is same as the the one of ordinary electronic structrue calculations. please check the PW.out in ./tmp folder to see more detail of your scf calculations for that image. you may change some parameters like k-points, occupations, smearing, nband, nspin etc. to overcome the convergence problem.
hope helps by the way, please add your affiliation at the end of your mail. vega On Tue, Dec 29, 2009 at 1:55 AM, Liangliang HUANG <lhuang4 at ncsu.edu> wrote: > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ================================================================================== Vega Lew ( weijia liu) Graduate student State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091230/e7a553c8/attachment.htm
