Dear Axel,
Thanks for pointing this out! I am already aware of it. I thought that we only need to specify the single unit cell parameter. For my case, I have like 6 unit cell aligned in one direction. How can I find out the new lattice parameter and symmetry of the nanostructure (6 unit cell)? Your suggestions are welcomed! Thanks in advance for your help! Mohamed Sabri Majdoub PhD candidate Mechanical Engineering University of Houston, TX,USA ----- Original Message ----- From: Axel Kohlmeyer <[email protected]> Date: Thursday, May 8, 2008 2:34 pm Subject: Re: [Pw_forum] Au relaxation error To: Mohamed.Majdoub at mail.uh.edu Cc: pw_forum at pwscf.org > On Thu, 8 May 2008, Mohamed.Majdoub at mail.uh.edu wrote: > > MM> Dear users, > > mohamed, > > please _first_ study the online documentation, troubleshooting > tips and the mailing list archives. this error is one of the > most frequently reported ones... > > cheers, > ?? axel. > > > p.s.: ...and while you are at it, please consider the policy here > to state your name and affiliation. thanks. > > MM> > MM> ------------------------------------------------------------- > ---------------? > MM> ?? warning: symmetry operation #? 2 not allowed.?? > fractional translation: > MM> ?????? 0.0139992 -0.0139992? 0.0000000? in crystal coordinates > MM> ???? warning: symmetry operation #? 7 not allowed.?? > fractional translation: > MM> ?????? 0.0069996 -0.0069996 -0.0069996? in crystal coordinates > MM> ???? warning: symmetry operation #? 8 not allowed.?? > fractional translation: > MM> ?????? 0.0069996 -0.0069996? 0.0069996? in crystal coordinates > MM> ???? warning: symmetry operation # 27 not allowed.?? > fractional translation: > MM> ?????? 0.0069996 -0.0069996 -0.0069996? in crystal coordinates > MM> ???? warning: symmetry operation # 28 not allowed.?? > fractional translation: > MM> ?????? 0.0069996 -0.0069996? 0.0069996? in crystal coordinates > MM> ???? warning: symmetry operation # 29 not allowed.?? > fractional translation: > MM> ?????? 0.0139992 -0.0139992? 0.0000000? in crystal coordinates > MM> ....... > MM> > MM> ? Initial potential from superposition of free atoms > MM> > MM> ???? starting charge? 395.74037, renormalised to? 396.00000 > MM> ???? Starting wfc are atomic > MM> > MM> > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%MM> > ???? from cdiaghg : error #?????? 325 > MM> ???? info =/= 0 > MM> > ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%MM> > > MM> ???? stopping ... > MM> ------------------------------------------------------------- > ----------- > MM> > MM> > MM> > > -- > ======================================================================= > Axel Kohlmeyer?? > akohlmey at cmm.chem.upenn.edu?? http://www.cmm.upenn.edu > ?? Center for Molecular Modeling?? -- > ?? University of Pennsylvania > Department of Chemistry, 231 S.34th Street, Philadelphia, PA > 19104-6323 > tel: 1-215-898-1582,? fax: 1-215-573-6233,? office- > tel: 1-215-898-5425 > ======================================================================= > If you make something idiot-proof, the universe creates a better > idiot. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080509/38adc6ab/attachment.htm
