<div dir="ltr">Yes, in fact I got suspicious about my results when I compared the energy differences, as the differences did not get smaller as they should. I have scanned the cutoff range up to 400, and I then learned that this is quite a low value, but I do not know the range I should scan. <br><br>However, before that, after setting EXTRAPOLATION to USE_GUESS the calculation finished with the following warning:<br><br>*** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***<br> *** output not implemented for k-point calculations!                ***<br><br><br>12 Ekim 2017 Perşembe 18:43:14 UTC+3 tarihinde Conrad yazdı:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="auto">You're very welcome.<div dir="auto"><br></div><div dir="auto">Regarding the optimal cutoff, what range of values have you scanned?  Are you comparing energy differences?</div><div dir="auto"><br></div><div dir="auto">Best wishes, </div><div dir="auto">Conrad </div></div><div><br><div class="gmail_quote">On 12 Oct 2017 4:39 pm, "Ozan Dernek" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="EgNwjBNIAAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">ozan...@gmail.com</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Oh ! I am really sorry for my carelessness. I am still trying to get used to cp2k format. Thanks a lot !<div><br></div><div>Regards,</div><div>Ozan<br><br>12 Ekim 2017 Perşembe 18:21:26 UTC+3 tarihinde Conrad yazdı:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi Ozan,<p>What you're missing is that every keyword has a default value. Just because a keyword is absent from your input,  does not prevent it from defaulting to a value that is incompatible with your calculation. Please try the previous advice.</p><p>Best wishes, <br>Conrad </p><p></p></blockquote></div></div>

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