Dear Alex,<br /><br />the restart files are valid. The warning is caused by the explicitly specified<br />WFN_RESTART_FILE_NAME.<br /><br />During a BAND calculation, CP2K assigns a separate project name to every<br />replica. For example, with<br /><br /> PROJECT projectname<br /><br />the replica project names are projectname-BAND1, projectname-BAND2, and so on.<br />This is why CP2K writes<br /><br /> projectname-BAND1-RESTART.kp<br /> projectname-BAND2-RESTART.kp<br /> projectname-BAND3-RESTART.kp<br /> ...<br /><br />An explicitly specified<br /><br /> WFN_RESTART_FILE_NAME projectname-RESTART.kp<br /><br />is interpreted literally and is shared by all replicas. CP2K does not insert<br />the -BAND<N> part into an explicitly supplied filename. Since that literal<br />file does not exist in your case, CP2K falls back to an atomic guess.<br /><br />To restart from the individual replica wavefunctions, keep the original<br />GLOBAL/PROJECT name, make sure that the BAND restart files are in the working<br />directory, and omit WFN_RESTART_FILE_NAME:<br /><br />&FORCE_EVAL<br /> &DFT<br /> &SCF<br /> SCF_GUESS RESTART<br /> &END SCF<br /> ...<br /> &END DFT<br /> ...<br />&END FORCE_EVAL<br /><br />CP2K will then select the appropriate file automatically for each replica:<br /><br /> projectname-BAND<N>-RESTART.kp<br /><br />For a Gamma-point calculation, the corresponding files have the .wfn<br />extension instead.<br /><br />If you also want to continue the band coordinates and optimizer state, load<br />the global restart file separately, for example:<br /><br />&EXT_RESTART<br /> RESTART_FILE_NAME projectname-1.restart<br />&END EXT_RESTART<br /><br />These are two independent parts of the restart:<br /><br /> EXT_RESTART restores the band coordinates and optimizer state<br /> SCF_GUESS RESTART restores the electronic wavefunction of each replica<br /><br />I reproduced both cases with a CP2K 2026.2 development build: the explicit<br />base filename produces the warning you reported, whereas omitting<br />WFN_RESTART_FILE_NAME correctly uses the per-replica .kp files.<br /><br />This behavior is now documented in:<br />https://github.com/cp2k/cp2k/pull/5710<br /><br />Best regards,<br />Thomas<div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 8, 2026 at 5:32:33 PM UTC+2 Alex Espinoza 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;">
<p>Hello, </p><p>this is an old problem where I'm doing a NEB calculation for a V2O5 slab. I'll get RESTART.kp files, but the program can't seem to find them. Or maybe I'm inputting it wrong in the .inp file. Does anyone know the proper format to consider RESTART.kp files into these band calculations? It's frustrating always starting from scratch and using ATOMIC GUESS. </p><p>The error is shown below, cp2k version 2024.1:</p><p>WARNING in qs_initial_guess.F:306 :: User requested to restart the ***</p>
<p> *** wavefunction from the file named: projectname-RESTART.kp. This file ***</p>
<p> *** does not exist. Please check the existence of the file or change ***</p>
<p> *** properly the value of the keyword WFN_RESTART_FILE_NAME. Calculation ***</p>
<p> *** continues using ATOMIC GUESS.</p></blockquote></div>
<p></p>
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