<div dir="ltr">Hi Zhaoqun Gao<br><br><p>Assume your cubecruncher was compiled; you just simply run <br><br>./cubecruncher.x -i input.cube -o output.cube -1d_profile 3 0.001<br><br>-1d_profile = compute the profile along the cartesian axis</p>
<div>3 is the axis direction, which is typically the z axis, while 001 is the integer that defines the smoothness of the smooth profile. For the details you can find here <a href="https://www.cp2k.org/tools:cubecruncher">https://www.cp2k.org/tools:cubecruncher</a> or simply run ./cubercruncher.x -help<br><br>Best<br>MuS</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Aug 17, 2024 at 4:54 PM Zhaoqun Gao <<a href="mailto:gzqmjyx@gmail.com">gzqmjyx@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello, have you solved this problem? I also want to apply an electric field like that PCCP paper.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2024年2月23日星期五 UTC+8 00:00:02<Lakshmi Anil> 写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Marcella,<div>Thank you so much. I will try that way.</div><div><br></div><div>Kind Regards,</div><div>Lakshmi.</div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Feb 22, 2024 at 2:18 AM Marcella Iannuzzi <<a rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Actually I used a wrong description, it is not an integration interval, it is used to average the values and get a smoother profile the <div>Typical values are the interlayer distances</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 21, 2024 at 8:35:49 PM UTC+1 <a rel="nofollow">lakshmi...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Dear Marcella,<div>Thanks for your reply. As I am not familiar with this command. If I am not wrong,for the z direction it should be 3 , but I don't understand what I have to give for the integration interval. Could you please explain this to me?</div><div><br></div><div>Kind Regards,</div><div>Lakshmi.<br><div><br></div></div></div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Feb 21, 2024 at 1:23 PM Marcella Iannuzzi <<a rel="nofollow">marci...@gmail.com</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Lakshmi<div><br></div><div>-1d_profile expects two arguments an integer (1,2,or 3) to define the direction, and a real for the integration interval </div><div><br></div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, February 21, 2024 at 6:16:35 PM UTC+1 <a rel="nofollow">lakshmi...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear All,<div>I was trying to do the electrostatic potential calculation. As an initial step, I tried to do for a Ru system with an applied electric field of 10V and generated the V_Hartree cube file but when I tried to do the plot by cubecruncher, I got this error message below. Can anyone help me sort out this? </div><div><br></div><div>Thanks,</div><div>Lakshmi.</div></blockquote></div>
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