From owner-chemistry@ccl.net Mon Mar 19 03:41:00 2012 From: "Krati Joshi kjjulie.joshi%a%gmail.com" To: CCL Subject: CCL: Error in modconfig during optimization in deMon2k Message-Id: <-46523-120319033831-6225-8ZOlMZqGwssFfsd6IptP8w]=[server.ccl.net> X-Original-From: "Krati Joshi" Date: Mon, 19 Mar 2012 03:38:21 -0400 Sent to CCL by: "Krati Joshi" [kjjulie.joshi~~gmail.com] Dear all, My system consists of C,H,O,S and one heavy metal like Zr or Th. I am using deMon2k for its optimization. For Zr and Th i am using ECPS and for other atoms i am using 6-31g(d,p) basis set. But my job is terminating with an error message ************************** *** ERROR IN MODCONFIG *** ************************** *** TIGHT BINDING CONFIGURATION FOR ATOM (n) FAILED *** where n is the no. of Th or Zr atom. All the calculations are performed at DFT/BLYP level of theory. If anybody can suggest me something in this matter it will be highly obliged. Thanks in advance. > From Krati Joshi National chemical laboratory Pune, India Email-kjjulie.joshi-at-gmail.com From owner-chemistry@ccl.net Mon Mar 19 09:28:00 2012 From: "psavita savita.pundlik ~ crl-global.com" To: CCL Subject: CCL:G: PBC calculations Message-Id: <-46524-120319010727-19919-EKAO+3Nd3yugQbCOoFA3uw : server.ccl.net> X-Original-From: psavita Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Date: Mon, 19 Mar 2012 10:37:16 +0530 MIME-Version: 1.0 MIME-Version: 1.0 Sent to CCL by: psavita [savita.pundlik###crl-global.com]
Hello Anja,

The k-mesh in a PBC calculation does not st= and for no. of times the lattice is repeated.
The PBC implies, the latti= ce is repeated infinitely in all dimensions.
The k-mesh is the grid in t= he 1st Brillioun Zone. The right choice varies according to
system and = its symmetry. It should be sufficiently dense to mimic the entire systemwithin the given accuracy, such that further closeness does cause any chan= ge in
outcomes like energy.
You may go through 'Electronic Structur= e : basic theory and practical methods'
by Richard Martin.

Thank= s and best wishes,

<= font color=3D"#0000ff">P.S. Henceforth kindly mail to sav= ita.pundlik(~)crl-global.com&nbsp; Thank you.
Savita PundlikComputat= ional Materials Research &= Innovation Group
Computational Research Laboratories Lt= d.,
Taco House, Damle Path, Off Law Colle= ge Road
Pune - 411004= , India.




<= font color=3D"#990099">-----owner-chemistry+savita.pundlik=3D=3Dcrl-global.= com(~)ccl.net wrote: -----

To: "Pundlik, Savita Sunil " <savita.pu= ndlik(~)crl-global.com>
From: "pipek[a]gmx.net" <owner-chemistry= (~)ccl.net>
Sent by: owner-ch= emistry+savita.pundlik=3D=3Dcrl-global.com(~)ccl.net
Date: 03/16/2012 = 04:53PM
Subject: CCL:G: PBC calculations


Sent to CCL by: pipek/a\gmx.net
Hall= o Dr. Chaban,

thanks for the reply. Up to now I use the Gaussian k p= oint default. I dont have any experience with PBC calculations. The k mesh = is the size of the unit cell and the number of k points the numbers of repe= titions, right?

Does your question imply I should reduce the number = of k points?

Thanks in advance,

Anja

-------- Original= -Nachricht --------
> Datum: Wed, 14 Mar 2012 15:02:45 -0400
> = Von: "Dr. Vitaly V. Chaban vvchaban =5F gmail.com" <owner-chemistry[-]cc= l.net>
> An: "Jatsch, Anja " <pipek[-]gmx.net>
> Betre= ff: CCL:G: PBC calculations

>
> Sent to CCL by: "Dr. Vital= y V. Chaban" [vvchaban~~gmail.com]
> Do you use any k-mesh?
> <= br>>
> Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
&= gt; Univ. Rochester, Rochester, New York 14627-0216
> THE UNITED STAT= ES OF AMERICA
>
>
>
>
> On Wed, Mar 14, 2= 012 at 5:06 AM, Anja Jatsch pipek..gmx.net
> <owner-chemistry-,-cc= l.net> wrote:
> >
> > Sent to CCL by: "Anja  Jats= ch" [pipek:+:gmx.net]
> > Dear ccl users,
> >
> >= ; I am trying to set up a PBC calculation on a measured crystal structure> (organic), but I always end up with the same error in the MO guess:<= br>> >
> > Dimensions of /B2/ exceeded in AtP2B2.
> &g= t; Error termination via Lnk1e in c:\program files\G09W\l401.exe
> &g= t;
> > I am using #p pbepbe/3-21g/auto and I really dont have a cl= ue whats the
> problem. There are almost 200 atoms in the unit cell, = maybe its to large?
> But Gaussian doesnt complain about the memory> >
> > Thanks a lot for any idears!
> >
> = > Anja>      http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessage<= /a>>    
>  http://www.ccl.net/cgi-bin/ccl/send=5Fccl=5Fmessag= e>    
>  http://www.ccl.net/chemistry/sub=5Funsub.shtml>= ;      http://ww= w.ccl.net/spammers.txt>
>

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= From owner-chemistry@ccl.net Mon Mar 19 10:03:00 2012 From: "Toomas Tamm tt-ccl2||yki.ttu.ee" To: CCL Subject: CCL: Sort of an off topic question Message-Id: <-46525-120319043801-4532-5ibjg9gtDfZ9Gn83bH+STQ_+_server.ccl.net> X-Original-From: Toomas Tamm Content-Transfer-Encoding: 7bit Content-Type: text/plain Date: Mon, 19 Mar 2012 10:37:52 +0200 Mime-Version: 1.0 Sent to CCL by: Toomas Tamm [tt-ccl2|*|yki.ttu.ee] On Sat, 2012-03-17 at 12:09 -0400, John McKelvey jmmckel++gmail.com wrote: > I've been helping an undergrad student here start doing DFT work on > large organometallic complexes, and he has gone over to an overclocked > Intel 2500K at about 30% faster than stock and also an SSD.. Overall > speed has a serious effect of the psychological factors about starting > and staying with a cpu intensive project. In this case the student is > a gamer and is up to date on a lot of hardware issues.. I have an alternative point of view on the issue. Having taught computational chemistry for years, I try to give the students appreciation of the fact that not all problems can be solved by computers in less time than one can blink. The young generation has little comprehension of the use of computers for the purpose they were originally invented: computation. If the student wants to continue in the field, (s)he will sooner or later outgrow the capabilities of the desktop machine (overclocked or not) and will need to move on to clusters and maybe supercomputers. Also, being able to patiently wait for the computer (or cluster) to do its job is an important characteristic of anyone planning a career in this field of science. Best, -- Toomas Tamm e-mail: tt-ccl2 (at) kky . ttu . ee Chair of Inorganic Chemistry voice: INT+372-620-2810 Tallinn University of Technology fax: INT+372-620-2828 Ehitajate tee 5, EE-19086 Tallinn, Estonia http://www.kk.ttu.ee/toomas/ From owner-chemistry@ccl.net Mon Mar 19 18:01:00 2012 From: "David Gallagher gallagher.da-,-gmail.com" To: CCL Subject: CCL: Vintage Mac CAChe WorkSystem c1994 - help needed Message-Id: <-46526-120319145849-5289-Ii6yPb8gxhIyaz0VVN9jCA]|[server.ccl.net> X-Original-From: David Gallagher Content-Type: multipart/alternative; boundary="------------050108030405060408030803" Date: Mon, 19 Mar 2012 11:58:33 -0700 MIME-Version: 1.0 Sent to CCL by: David Gallagher [gallagher.da-#-gmail.com] This is a multi-part message in MIME format. --------------050108030405060408030803 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Hi CCLers, We have a vintage CAChe WorkSystem based on a Macintosh PowerPC 7100/66 complete with the original 3D stereo monitor and 3D trackball that is being installed in the Tektronix Museum in Portland, Oregon (www.VintageTek.org). Tektronix Inc. was the original developer of CAChe. However, the software needs to be reinstalled, and we can't seem to find a set of installation floppy disks for CAChe version 3.8 (or thereabouts) for the PowerPC. So, would anyone happen to have an old set of installation floppy disks (3.8 or thereabouts)that they would be willing to loan or donate, or even an old PowerPC with NuBus slots and the SW already installed? Thank you, David Gallagher --------------050108030405060408030803 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi CCLers,

We have a vintage CAChe WorkSystem based on a Macintosh PowerPC 7100/66 complete with the original 3D stereo monitor and 3D trackball that is being installed in the Tektronix Museum in Portland, Oregon (www.VintageTek.org).  Tektronix Inc. was the original developer of CAChe.

However, the software needs to be reinstalled, and we can't seem to find a set of installation floppy disks for CAChe version 3.8 (or thereabouts) for the PowerPC.

So, would anyone happen to have an old set of installation floppy disks (3.8 or thereabouts) that they would be willing to loan or donate, or even an old PowerPC with NuBus slots and the SW already installed?

Thank you,
David Gallagher

 --------------050108030405060408030803-- From owner-chemistry@ccl.net Mon Mar 19 18:36:00 2012 From: "David Gallagher gallagher.da _ gmail.com" To: CCL Subject: CCL: Vintage Mac CAChe WorkSystem c1994 - help needed Message-Id: <-46527-120319165618-25141-tTBiu8+PbhqMtVLQJtnA+g]![server.ccl.net> X-Original-From: "David Gallagher" Date: Mon, 19 Mar 2012 16:56:17 -0400 Sent to CCL by: "David Gallagher" [gallagher.da:+:gmail.com] Hi CCLers, We have a vintage CAChe WorkSystem based on a Macintosh PowerPC 7100/66 complete with the original 3D stereo monitor and 3D trackball that is being installed in the Tektronix Museum in Portland, Oregon (www.VintageTek.org). Tektronix Inc. was the original developer of CAChe. However, the software needs to be reinstalled, and we can't seem to find a set of installation floppy disks for CAChe version 3.8 (or thereabouts) for the PowerPC. So, would anyone happen to have an old set of installation floppy disks (3.8 or thereabouts) that they would be willing to loan or donate, or even an old PowerPC with NuBus slots and the SW already installed? Thank you, David Gallagher