<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">Hello,</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">thank you so much for your time.</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">Unfortunately setting the wavefunctions to REAL was the only way to make the simulation proceed. Indeed if a do not include this flag (so as to assume complex wavefunctions) the simulation hangs, as reported here, at the initials of the first SCF loop and the run crashes.</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">I'm using quite a lot memory so I assume that should not be a memory problem, should it be?</span></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><br /></p><p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;">*******************************************************************************</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Iteration Convergence Energy [au]</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> *******************************************************************************</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 0.240530 -6.658276883875</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 2 0.153299 -6.681113186074</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 3 0.339530E-02 -6.698173661406</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 4 0.134821E-03 -6.698181647940</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 5 0.672005E-06 -6.698181660696</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Energy components [Hartree] Total Energy :: -6.698181660696</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Band Energy :: -1.311151959578</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Kinetic Energy :: 3.482441966707</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Potential Energy :: -10.180623627403</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Virial (-V/T) :: 2.923415156586</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Core Energy :: -8.233425335600</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> XC Energy :: -2.899318720305</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Coulomb Energy :: 4.434562395209</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Total Pseudopotential Energy :: -11.749206534330</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Local Pseudopotential Energy :: -12.352996294377</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Nonlocal Pseudopotential Energy :: 0.603789760047</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Confinement :: 0.333392320232</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Orbital energies State L Occupation Energy[a.u.] Energy[eV]</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 0 2.000 -0.483136 -13.146798</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 1 1 2.000 -0.172440 -4.692332</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Total Electron Density at R=0: 4.671964</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Re-scaling the density matrix to get the right number of electrons</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> # Electrons Trace(P) Scaling factor</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> 252 252.000 1.000</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> SCF WAVEFUNCTION OPTIMIZATION</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0); min-height: 13px;"><span style="font-variant-ligatures: no-common-ligatures;"></span><br /></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> Step Update method Time Convergence Total energy Change</span></p>
<p style="margin: 0px; font-stretch: normal; font-size: 11px; line-height: normal; font-family: Menlo; color: rgb(0, 0, 0);"><span style="font-variant-ligatures: no-common-ligatures;"> ------------------------------------------------------------------------------</span></p>
<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno giovedì 13 febbraio 2025 alle 10:44:01 UTC+1 Jürg Hutter ha scritto:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>I don't have time to look closer into your problem but a quick inspection of the input file shows a major problem in your definition for the k-points.
<br>The Wavefunction REAL option should not be used in you case, as the correct
<br>WFN for a MP Grid of 1 1 8 will have complex wavefunctions.
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of Giuseppe Zollo <<a href data-email-masked rel="nofollow">1saq...@gmail.com</a>>
<br>Sent: Tuesday, February 11, 2025 12:15 PM
<br>To: cp2k
<br>Subject: [CP2K:21135] Graphene nano stripe (GNS) optimisation
<br>
<br>Dear All,
<br>I've been working for long time with QE.
<br>Now I'm trying to get some results with CP2K (I'm new of this nice code).
<br>A problem seems to arise for an edge patterned GNS I'm interested in. I hope to get some results with hybrid functionals that is very hard to obtain with plane waves as the unit cell is large.
<br>I get easy convergence only by using kpoints (no other attempt has been successful) and full periodic system (partial periodicity does not converge and system without kpoints and two unit cells along the stripe does not converge as well).
<br>But the point Is that the structure, that I know is stable from plane waves QE calculations, is completely destroyed after few optimisation steps.
<br>Maybe I'm missing something.
<br>Here I attach input, output and optimisation coordinates
<br>Any help will be appreciated,
<br>Regards
<br>
<br>
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