Dear Marcella, <br />The calculation still doesn't converge if you remove the <b>CHARGE -2</b> keyword. <br />Charging of the system is essential, otherwise it won't be neutral. So one needs to add a background charge to maintain the NET CHARGE as 0, coz we are terminating the bottom layer, saturating it with pseudo-H<br />What did you include in your input file for it to converge?<br /><br />Thank you for your time and consideration<br />With regards, Vibhav Yadav<br /><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, July 21, 2024 at 1:22:58 PM UTC+2 Marcella Iannuzzi 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;">Hi Vibhav Yadav<div><br></div><div>The problem is not the functional, but the charge -2.</div><div>The SCF converges decently setting the system as neutral. </div><div>If charging the system is necessary, you could try some other tricks,</div><div>such as initialising the electronic structure differently, in order to localise the electrons somewhere,</div><div>or constraining it.</div><div><br></div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, July 20, 2024 at 12:32:32 PM UTC+2 <a href data-email-masked rel="nofollow">vibhav...@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">Hi, I have tried both the methods as stated below:<div>1.) My first trial was to use SCAN without LIBXC support as you stated above, filenames are inp2, out2. </div><div>out2 is the slurm file not the CP2K out file.<br>CP2K version would be 7.1.</div><div> The run never initiates since "unkown subsection" is printed in the slurm.out file.</div><div><br></div><div><br>2.) SCAN with LIBXC support, the problem encountered was in the SCF not converging. I have attached the input/output files with inp1, out1 naming.<br>Tried both 7.1 and 9.1 CP2K versions for method 2.</div><div><br></div><div>Regards, Vibhav Yadav</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, July 20, 2024 at 1:16:19 AM UTC+2 Frederick Stein 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">
<span>Hi,<br>
What Jürg meant was to use the following XC_FUNCTIONAL section<br>
&XC_FUNCTIONAL<br>
&MGGA_X_R2SCAN<br>
&END<br>
&MGGA_C_R2SCAN<br>
&END<br>
&END<br></span><div><span>
Do not pass a keyword to the &XC_FUNCTIONAL section because the
R2SCAN functional is not predefined within CP2K. This setup requires
support for LibXC (default with toolchain and most center-provided
distributions).</span></div><br><div>If this still does not help, could you please provide your new input file (and potentially also output files) such that we are on the same page as you.</div><div><br><span></span></div><span>
HTH,<br>
Frederick</span>
<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Vibhav Yadav schrieb am Freitag, 19. Juli 2024 um 18:08:55 UTC+2:<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 did try the following,<br>Removing OUTER_SCF, increasing MAX_SCF, with SCAN and included R2SCAN separately. <br>Still didn't converge for the former and gave incorrect XC_FUNCTIONAL error for the later.<br><br>Thank you for your time and consideration.<br>With regards, Vibhav Yadav<div><div>Institut für Physiklaische und Theoretische Chemie, </div><div>Universtiat Tübingen</div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, July 19, 2024 at 2:47:48 PM UTC+2 Jürg Hutter 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">Hi
<br>
<br>in addition you might want to try the r2SCAN functional
<br>(a numerically more stable version of SCAN).
<br>
<br>regards
<br>JH
<br>
<br>
<br>________________________________________
<br>From: <a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Marcella Iannuzzi <<a rel="nofollow">marci...@gmail.com</a>>
<br>Sent: Friday, July 19, 2024 2:45 PM
<br>To: cp2k
<br>Subject: [CP2K:20464] Re: XC_FUNCTIONAL SCAN
<br>
<br>Hello Vibhav Yadav
<br>
<br>Try a smaller ALPHA for the MIXING, something like 0.005
<br>Remove OUTER_SCF
<br>Increase MAX_SCF
<br>
<br>Regards
<br>Marcella
<br>
<br>On Friday, July 19, 2024 at 12:50:25 PM UTC+2 <a rel="nofollow">vibhav...@gmail.com</a> wrote:
<br>Dear CP2K admins/users,
<br>
<br>I am trying run a GEO_OPT calculation on InP. with pseudo-hydrogen passivation along-with the bulk being fixed using the SCAN XC_FUNCTIONAL.
<br>I am facing the problem of the SCF cycles not converging, or dropping below 1.0E-2.
<br>
<br>Could you let me know what's the problem, or additional criteria I should be incorporating.
<br>
<br>I have attached the input file below.
<br>Few of the things that cannot be removed from the input file are:
<br>1.) Pseudo-hydrogen, vacuum and the CONSTRAINT subsection.
<br>
<br>Thank you for your time and consideration.
<br>
<br>Regards, Vibhav Yadav
<br>Institut für Physiklaische und Theoretische Chemie,
<br>Universtiat Tübingen
<br>
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