<div dir="ltr">Hi, I am confused. Was your output file only partially attached to your message? These are the last lines of the output file according to what I see: <div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint"> ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 140.0000000000 Electronic density on regular grids: -139.9999992405 0.0000007595 Core density on regular grids: 139.9999999909 -0.0000000091 Total charge density on r-space grids: 0.0000007504 Total charge density g-space grids: 0.0000007504 </div></code></div> According to the above output, your calculation has not even started since 0 steps of SCF have been performed. The MO cubes are outputted once the SCF process terminates i.e. converges or runs out of steps. This is marked by the output line <div style="background-color: rgb(250, 250, 250); border-color: rgb(187, 187, 187); border-style: solid; border-width: 1px; overflow-wrap: break-word;" class="prettyprint"><code class="prettyprint"><div class="subprettyprint">outer SCF iter = 1 RMS gradient = 0.87E-06 energy = -1845.1347703447 outer SCF loop converged in 1 iterations or 6 steps </div></code></div> and summary of different energy components above these lines. - Nico perjantai 23. maaliskuuta 2018 3.12.17 UTC+2 Gary kirjoitti:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello,<div> </div><div>I am trying to look at the molecular orbitals of a small system of 38 atoms. I have been successful in printing out the MO_CUBES file for the ethene example, and I hope to do so with this system. Attached is my input file and output. I am running CP2K 2.5.1.</div><div> </div><div>The trouble is is that I seem to have reached convergence (the expected electronic density is indeed -140). But the code continues to run, and the MO_CUBES file never printed. I have tried reducing the number of orbitals to just the LUMO and the HOMO. I don't know what else I can do!</div><div> </div><div>Thanks for help.</div><div> </div><div>Gary</div></div></blockquote></div>