Hi,
<div><br></div><div>One of my neb calculations failed with the warning message in the out file, saying:</div><div>"WARNING: scf convergence NOT achieved on image 5</div><div>cleaning-up extrapolation files"</div>
<div><br></div><div>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?</div><div><br></div><div>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. </div>
<div><br></div><div>Thanks a lot in advance.</div><div><br></div><div>Paul</div><div><br></div><div><br></div><div><br></div>