<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 28/ago/2010, alle ore 17.44, reza shidpoor ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><br clear="all"><br>Dear QE Developers and Users <br><br>I use PWSCF for simulation of Au13 cluster. I complied software completely and I run all of examples without error.<br><br>My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = QUADCORE 2.8 , OPERATION SYSTEM = <br>
UBUNTU 9.10) but the software stops with segmentation fault error (code 174) frequently. <br>I studied user-guide and writings in forum and I performed these actions :<br>1) all of libraries are compiled completely (ifort & mkl & ic).<br>
2) I checked position of atoms with xcrysden and I did not found any problem.<br>3) I used almost of US pseudopotentials for Au in site and all of them have problem.<br>4) I tried to use diagonalization='cg' but this error remained.<br>
<br>Is it possible that all of PP-US related to Au are bad pseudopotential, typically with a ghost, or a USPP giving non-positive charge<br>density, leading to a violation of positiveness of the S matrix appearing in the USPP formalism ? </blockquote><div><br></div><div>If you are referring to the US-PPs on the QE website, I seriously doubt that. Those US-PPs (at least the PZ and PBE obtained with the RRKJ recipe, to my knowledge) have been extensively tested and I've been using them for long without encountering any problem.</div><div><br></div><blockquote type="cite">OR Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack of suitable USPP? <br></blockquote><div><br></div><div>This sounds like a nonsense to me. If the PPs were not suitable, they wouldn't have been posted on the website.</div></div><div><br></div><div><br></div><div><br></div>GS<br><div>
<span class="Apple-style-span" style="border-collapse: separate; 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: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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