Dear all, sorry for bothering you,<div>I have a problem with NEB output. How can i identify the calculation success？this is my output files,please help me. </div><div>your sincerely<img alt="ener.png" data-iml="295798.68000000715" width="513px" height="123.5px" src="cid:99db10aa-4a25-4141-831d-c25e87f85686"><img alt="out.png" data-iml="410968.97499999614" width="520px" height="339.633px" src="cid:2d5cae21-effc-4bf3-b193-2fc8b002ddd8"></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月8日星期二 UTC+8 上午9:05:20&...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Commenting (i.e., not using) the "WFN_RESTART_FILE_NAME" keyword helped me to automatically restart (read) all the wavefunction files (for each replica).<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, September 5, 2020 at 9:02:29 PM UTC-7 <a href data-email-masked rel="nofollow">sha...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear Carlo and other CP2K users/developers,</div><div><br></div><div>May I know whether you were able to solve this issue? I did not find an answer to this issue on the CP2K forum. Since I need to restart my jobs every day (due to the HPC queue) and due to a large number of replicas that I need for my project, restarting the BAND wavefunctions would be extremely helpful to me. <br></div><div><br></div><div>I tried the following options to restart the wavefunctions (without any success)!<br></div><div><br></div><div> WFN_RESTART_FILE_NAME PROJECT-RESTART.wfn <br></div><div>or</div><div> WFN_RESTART_FILE_NAME PROJECT-BAND-RESTART.wfn <br></div><div>or</div><div> WFN_RESTART_FILE_NAME PROJECT-BAND*-RESTART.wfn </div><div><br></div><div>where "PROJECT" is my project's name. <br></div><div><br></div><div>Anyone of your help is highly appreciated.</div><div><br></div><div>Sincerely,</div><div>Sharma.<br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, October 11, 2016 at 1:32:42 AM UTC-7 c.pignedoli wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear all, sorry for bothering you,<div>I have a problem with NEB, a problem that was fixed years ago<div><div>and now seems to appear again (probably I didn't notice a change in the input structure):</div><div><br></div><div>In DFT NEB calculations it is FUNDAMENTAL that each replica is able to read its own</div><div>.wfn file e.g. </div><div><br></div><div> PROJ-BANDXX-RESTART.wfn<br></div><div><br></div><div>wit XX e.g. 01,02, .. ,16</div><div><br></div><div><br></div><div>This was achieved with the following input lines:</div><div><br></div><div> &QS<br></div><div><div> METHOD GPW</div><div> EXTRAPOLATION USE_GUESS</div></div><div><br></div><div> </div><div> &SCF<br></div><div> SCF_GUESS RESTART<br></div><div><br></div><div> &GLOBAL </div><div> PROJECT PROJ<br></div><div><br></div><div><br></div><div>Now, DESPITE in my working dir</div><div>I have all PROJ-BANDXX-RESTART.wfn files</div><div><br></div><div>and ADDITIONALLY the file PROJ-RESTART.wfn</div><div><br></div><div>When i start the NEB calculation I waste a huge amount of time due to:</div><div><br></div><div><div><div>*** WARNING in qs_initial_guess.F:277 :: User requested to restart the ***</div><div> *** wavefunction from the file named: ./PROJ-RESTART.wfn. This file does ***</div><div> *** not exist. Please check the existence of the file or change properly ***</div><div> *** the value of the keyword WFN_RESTART_FILE_NAME. Calculation continues ***</div><div> *** using ATOMIC GUESS.</div></div></div><div><br></div><div>Can anybody help me with this?</div><div><br></div><div><br></div><div>Kind regards</div><div><br></div><div>Carlo Pignedoli</div><div><br></div><div><br></div><div><br></div></div></div></div> </blockquote></div></blockquote></div></blockquote></div>