<div dir="ltr"><div>Hi Juerg,</div><div><br></div><div>Yeah I am using the same k-point settings in all calculations. With GAPW I am getting a much closer match with VASP optimized lattice parameters but I am getting the charge density on grid to decrease with each step during optimization reaching a final value of 0.0000005694 whereas with GPW I do get a very low value of charge density on grid but the lattice parameters are slightly lower than those obtained through VASP. Do I need to use GAPW of the GPW method to calculate the equation of state energies? Also for the GAPW method do I need to increase the cutoff so as to decrease the value of charge density on grid?</div><div><br></div><div>Thanks,</div><div>Aniruddha M Dive<br></div><br>On Tuesday, October 16, 2018 at 12:23:04 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi <br> <br>are you using the same k-point settings in all calculations? <br> <br>regards <br> <br>Juerg Hutter <br>------------------------------<wbr>------------------------------<wbr>-- <br>Juerg Hutter Phone : ++41 44 635 4491 <br>Institut für Chemie C FAX : ++41 44 635 6838 <br>Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>------------------------------<wbr>------------------------------<wbr>--- <br> <br>-----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- <br>To: "cp2k" <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <br>From: "Aniruddha Dive" <br>Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <br>Date: 10/16/2018 01:24AM <br>Subject: [CP2K:10848] Equation of State calculations for Na2S Crystal <br> <br>Hi All, <br> <br>I am trying to calculate the Equation of State curve for Na2S unit cell using CP2K. <br> <br>To start off the calculations, I am performing a cell optimization of a single unit cell of Na2S. Please find attached the input for cell optimization. After optimization I obtain cell parameters to be a=b=c=4.575 as compared to (cell parameters from VASP of same unit cell a=b=c=4.646). The lattice parameter values are fairly close to one another. However, the fractional coordinates change significantly in the final optimized unit cell from the starting configuration. <br> <br>How do I resolve this issue? I am currently using GPW method with a very high cut off of 1300 Ry to account for hard basis sets for Na. I have also tried using GAPW method with a low cutoff of 550 Ry but with GAPW method I obtain the charge density on grid value to be ~ 0.0000005694 as compared to charge density on grid of 0.0000000003 for GPW methods. Also find attached input file for GAPW method. With GAPW method I get the lattice parameters to be a=b=c=4.642. I would like to know if I should proceed with GAPW method or GPW methods to calculate the equation of state curves for Na2S? <br> <br>Regards, <br>Aniruddha M Dive <br>PhD Candidate <br>Washington State University <br> <br> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group. <br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>. <br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="QF_FTzCrBgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>. <br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>. <br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>. <br> <br> <br>[attachment "cell_opt_GAPW.inp" removed by Jürg Hutter/at/UZH] <br>[attachment "cell_opt_GPW.inp" removed by Jürg Hutter/at/UZH] <br>[attachment "na2s_opt_GAPW.log" removed by Jürg Hutter/at/UZH] <br>[attachment "na2s_opt_GPW.log" removed by Jürg Hutter/at/UZH] <br></blockquote></div>