From chemistry-request@ccl.net Fri Jun 17 12:48:03 2005 Received: from pastinakel.tue.nl (pastinakel.tue.nl [131.155.2.7]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5HGlwIO016584 for < ccl.net>; Fri, 17 Jun 2005 12:47:59 -0400 Received: from pastinakel.tue.nl ([127.0.0.1]) by localhost (pastinakel.tue.nl [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 38609-05 for < ccl.net>; Fri, 17 Jun 2005 18:47:55 +0200 (CEST) Received: from stex2.campus.tue.nl (stex2.campus.tue.nl [131.155.81.192]) by pastinakel.tue.nl (Postfix) with ESMTP for < ccl.net>; Fri, 17 Jun 2005 18:47:55 +0200 (CEST) X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 content-class: urn:content-classes:message MIME-Version: 1.0 Subject: CRYSTAL03 - Date: Fri, 17 Jun 2005 18:47:55 +0200 Message-ID: < stex2.campus.tue.nl> From: "Ojwang, J.G.O." < tue.nl> To: < ccl.net> Hi. I somehow sorted out the LIM007 case for a different system. The geometry was not correct! What now bothers me about the present structure is that using a visualisation package I see something not resembling crystal at all! Reasons why the geometry inputs cannot be wrong are: (i) I've used different sets of well documented theoretical and experimental geometrical inputs with the same result (ii) other geometries for other different structures, other space groups, are very much perfect and gives me the right crystals. My guess is (i) there is a bug in the crystal03 code as pertains to space group 11, but I've been assured that crystal03 code space group is bugfree (ii) maybe the structure(Na3AlH6) was assigned the wrong space group. The geometry I used are as follows: (a =5.33, b=5.53, c=7.68, beta=90.103)(space group(P21/n) 11) Al 0.0 0.0 0.0 Na 0.0 0.0 0.5 H 0.9897 0.4532 0.2535 H 0.2281 0.3307 0.5437 H 0.1608 0.2673 0.9366 I tried other different sets of geometrical inputs(experimental and theoretical) with the same results. The program calculates alright but the structure does not resemble a crystal at all. (Al should be six coordinates in H) Well, let me hear your opinion. Best Regards, Ojwang' BTW: What bothers me is (i) was the wrong space group assigned to Na3AlH6 or is there a bug in crystal03 code in so far as space group 11 is concerned. -----Original Message----- From: Computational Chemistry List on behalf of Huub van Dam Sent: Fri 6/17/2005 9:48 AM To: chemistry >< ccl.net Cc: Subject: CCL:CRYSTAL03 - Help needed Hi, I have been informed by our local CRYSTAL experts that most likely your input geometry is wrong. Alternatively you may have a very diffuse function in your basis set. LIM007 refers to the number of lattice vectors needed to describe your system correctly. This number can get exceedingly big if some atoms are too close together, or likewise if you use too diffuse functions for crystal calculations in your basis set. Let me know if this does not solve your problems and I will progress it further. Best wishes, Huub Ojwang, J.G.O. wrote: >Dear CCLnetters, >Has anyone had experience with Crystal03? I've tried to run a system but I get error messages to the effect that: >(i) increase LIM007 >(ii) neighbour list too big increase LIMBEC >Any idea how I can do this. >Futrther when I try to run a supercel I get an error message that 'file size limit exceed'. How can i increase the limit of the file size. >Waiting for an urgent response from any Crystal03 informed netter. > >Best Regards, >Ojwang' JGO > >Eindhoven University of Technology, >The Netherlands. > Huub van Dam email: h.j.j.vandam >< dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603933 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD