Dear Axel,<br>
<br>
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)? <br>
Your suggestions are welcomed!<br>
<br>
Thanks in advance for your help!<br>
<br>
Mohamed Sabri Majdoub<br>
PhD candidate Mechanical Engineering<br>
University of Houston, TX,USA<br>
<br>----- Original Message -----<br>From: Axel Kohlmeyer <akohlmey@cmm.chem.upenn.edu><br>Date: Thursday, May 8, 2008 2:34 pm<br>Subject: Re: [Pw_forum] Au relaxation error<br>To: Mohamed.Majdoub@mail.uh.edu<br>Cc: pw_forum@pwscf.org<br><br>> On Thu, 8 May 2008, Mohamed.Majdoub@mail.uh.edu wrote:<br>> <br>> MM> Dear users,<br>> <br>> mohamed,<br>> <br>> please _first_ study the online documentation, troubleshooting<br>> tips and the mailing list archives. this error is one of the<br>> most frequently reported ones...<br>> <br>> cheers,<br>> axel.<br>> <br>> <br>> p.s.: ...and while you are at it, please consider the policy here<br>> to state your name and affiliation. thanks.<br>> <br>> MM> <br>> MM> -------------------------------------------------------------<br>> --------------- <br>> MM> warning: symmetry operation # 2 not allowed. <br>> fractional translation:<br>> MM> 0.0139992 -0.0139992 0.0000000 in crystal coordinates<br>> MM> warning: symmetry operation # 7 not allowed. <br>> fractional translation:<br>> MM> 0.0069996 -0.0069996 -0.0069996 in crystal coordinates<br>> MM> warning: symmetry operation # 8 not allowed. <br>> fractional translation:<br>> MM> 0.0069996 -0.0069996 0.0069996 in crystal coordinates<br>> MM> warning: symmetry operation # 27 not allowed. <br>> fractional translation:<br>> MM> 0.0069996 -0.0069996 -0.0069996 in crystal coordinates<br>> MM> warning: symmetry operation # 28 not allowed. <br>> fractional translation:<br>> MM> 0.0069996 -0.0069996 0.0069996 in crystal coordinates<br>> MM> warning: symmetry operation # 29 not allowed. <br>> fractional translation:<br>> MM> 0.0139992 -0.0139992 0.0000000 in crystal coordinates<br>> MM> .......<br>> MM> <br>> MM> Initial potential from superposition of free atoms<br>> MM> <br>> MM> starting charge 395.74037, renormalised to 396.00000<br>> MM> Starting wfc are atomic<br>> MM> <br>> MM> <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%MM> from cdiaghg : error # 325<br>> MM> info =/= 0<br>> MM> <br>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%MM> <br>> MM> stopping ...<br>> MM> -------------------------------------------------------------<br>> -----------<br>> MM> <br>> MM> <br>> MM> <br>> <br>> -- <br>> =======================================================================<br>> Axel Kohlmeyer <br>> akohlmey@cmm.chem.upenn.edu http://www.cmm.upenn.edu<br>> Center for Molecular Modeling --<br>> University of Pennsylvania<br>> Department of Chemistry, 231 S.34th Street, Philadelphia, PA <br>> 19104-6323<br>> tel: 1-215-898-1582, fax: 1-215-573-6233, office-<br>> tel: 1-215-898-5425<br>> =======================================================================<br>> If you make something idiot-proof, the universe creates a better <br>> idiot.