Il giorno 28/ago/2010, alle ore 17.44, reza shidpoor ha scritto: > > > Dear QE Developers and Users > > I use PWSCF for simulation of Au13 cluster. I complied software completely > and I run all of examples without error. > > My system seems suitable for this purpose.(RAM = 8 GIGABYTE , PROCESSOR = > QUADCORE 2.8 , OPERATION SYSTEM = > UBUNTU 9.10) but the software stops with segmentation fault error (code 174) > frequently. > I studied user-guide and writings in forum and I performed these actions : > 1) all of libraries are compiled completely (ifort & mkl & ic). > 2) I checked position of atoms with xcrysden and I did not found any problem. > 3) I used almost of US pseudopotentials for Au in site and all of them have > problem. > 4) I tried to use diagonalization='cg' but this error remained. > > 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 > density, leading to a violation of positiveness of the S matrix appearing in > the USPP formalism ?
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. > OR Is PWSCF unable to simulate heavy atoms such as Au or Pd because of lack > of suitable USPP? This sounds like a nonsense to me. If the PPs were not suitable, they wouldn't have been posted on the website. GS ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100828/a946378b/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 1753 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20100828/a946378b/attachment.bin
