<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Uri,<div><br></div><div>Since I am the responsible party for those data, I want to emphasize that the lack of smoothness in the ABINIT PDOS only shows my clumsiness with ABINIT, not any intrinsic difference. The GPAW data is merely to compare how a different wave function and pseudopotential source compares in PDOS for the same system. Please do not read too much into the difference in smoothness.</div><div><br></div><div>Xiaochuan is right that its the broadening parameters making the difference here. In Quantum ESPRESSO, I know how to control the smoothing during the post processing (see: <a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#degauss">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#degauss</a>) whereas in ABINIT I do not.</div><div><br></div><div>My purpose in comparing those data was to see that I got the same basic outline in the PDOS between the two codes using the same pseudopotential and other parameters as close as I could get them. </div><div><br></div><div>--William</div><div><br></div><div><div>
<div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><span style="font-family: 'Times New Roman', serif; font-size: 13px; ">*********************************************************</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> William D. Parker phone: +1 (630) 252-3388</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> Argonne Scholar</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> Argonne Leadership Computing Facility</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> Building 240, Office 1-D.16</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> Argonne National Laboratory</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> 9700 S. Cass Ave.</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> Argonne, IL 60439</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; "> U.S.A.</span><br style="font-family: 'Times New Roman', serif; font-size: 13px; "><span style="font-family: 'Times New Roman', serif; font-size: 13px; ">*********************************************************</span></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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<br><div><div>On Mar 10, 2015, at 8:09 AM, xiaochuan Ge <<a href="mailto:ustc.scgyer@gmail.com">ustc.scgyer@gmail.com</a>></div><div> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><meta http-equiv="Content-Type" content="text/html; charset=utf-8"><div dir="ltr"><div class="gmail_default" style="font-family:trebuchet ms,sans-serif">Dear Uri, the smoothness may only be due to the choice of broadening function and the broadening parameters.</div></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><div dir="ltr">===================<br>Dr. Xiaochuan Ge (Giovanni)<div>Center for Functional Nanomaterials<br><div>Brookhaven national laboratory </div><div>===================</div></div></div></div></div>
<br><div class="gmail_quote">On 10 March 2015 at 05:25, Uri Argaman <span dir="ltr"><<a href="mailto:argamanu@post.bgu.ac.il" target="_blank">argamanu@post.bgu.ac.il</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear QE users and devalopers<div>In the website:</div><div><a href="https://wiki.alcf.anl.gov/wparker/index.php/Platinum_projected_density_of_states" target="_blank">https://wiki.alcf.anl.gov/wparker/index.php/Platinum_projected_density_of_states</a></div><div>I see a very interesting comparison between Quantum Espresso, ABINIT and GPAW. It can be seen that Quantum Espresso produced a very smooth projected density of states. Why does it happens? and why there is a significant difference between the different codes?</div><div>In addition, it is strang that quantum espresso produced not smooth total DOS that have sharp picks</div><div>(like in this publication: <a href="http://iopscience.iop.org/2053-1591/2/1/016505/" target="_blank">http://iopscience.iop.org/2053-1591/2/1/016505/</a>) but the PDOS is smooth.<br></div><div>Thank you in advance</div><span class="HOEnZb"><font color="#888888"><div>Uri Argaman</div><div>Materisl Engineering Depantment</div><div>Ben-Gurion University</div><div>Israel</div></font></span></div>
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