From owner-chemistry@ccl.net Sun Mar 29 12:47:00 2009
From: "Edmanuel Torres e.torres(!)mpie.de" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL: VASP "box and lattice vector scale in POSCAR"
Message-Id: <-38958-090329113501-10158-DgO5EvwhqLcQx0gI6Pa8xw]![server.ccl.net>
X-Original-From: "Edmanuel Torres" <e.torres**mpie.de>
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Date: Sun, 29 Mar 2009 17:00:32 +0200
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Sent to CCL by: "Edmanuel Torres" [e.torres^-^mpie.de]

Check that you are using the correct POTCAR =28O and then Ti=29=2E

Also you can use the program AtomEye to check the atomic configuration

http=3A//mt=2Eseas=2Eupenn=2Eedu/Archive/Graphics/A/

Use the cfg2vasp utility to create the cfg file

http=3A//mt=2Eseas=2Eupenn=2Eedu/Archive/Graphics/A/utils=2Ehtml=23cfg2vasp=


Edmanuel

----- Original Message -----
> From=3A Duy Le ttduylea/gmail=2Ecom
=5Bmailto=3Aowner-chemistry=40ccl=2Enet=5D
To=3A Torres=2C Edmanuel -id=233in-
=5Bmailto=3Ae=2Etorres=40mpie=2Ede=5D
Sent=3A Fri=2C 27 Mar 2009 18=3A21=3A33 +0100
Subject=3A
CCL=3A VASP =22box and lattice vector scale in POSCAR=22


//=20
// Sent to CCL by=3A Duy Le =5Bttduyle=2C=2Cgmail=2Ecom=5D
// hi Saurabh=2C
// I think you should check the initial coordinates=2E It seems to me that=

// you don=27t have reasonable POSCAR=2E You can check it by using any
// crystalline structure viewer or check the distance to nearest
// neighbors of all atoms =28those distances for TiO2 rutile are about 1=2E=
95
// and 2=2E96 Angstr=29
//=20
// D=2E
//=20
// On Fri=2C Mar 27=2C 2009 at 7=3A58 AM=2C Saurabh Agrawal
// Saurabh=2EAgrawal+*+ucdconnect=2Eie =3Cowner-chemistry=7C=2C=7Cccl=2Enet=
=3E wrote=3A
// =3E Dear CCL Subscribers=2C
// =3E
// =3E I am trying to simulate rutile crystal=2E The box size for the cryst=
al has
// set
// =3E as given below=3A
// =3E O Ti
// =3E 1=2E000000000000
// =3E 16=2E66900000000 0=2E00000000000 0=2E000000000000
// =3E 0=2E000000000000 10=2E50300000000 0=2E000000000000
// =3E 0=2E000000000000 0=2E000000000000 10=2E52300000000
// =3E 48 24
// =3E Cartesian
// =3E 0=2E189999997616 1=2E621000051498 -3=2E956000089645
// =3E -0=2E256999999285 -1=2E625000000000 1=2E985999941826
// =3E =2E
// =3E =2E
// =3E =2E
// =3E The output I get in OUTCAR shows molecule broken in four small cubes=

// =3E separated with gap even at zero number trajectory=2E It seems to me=
 that the
// =3E BOX settings are not correct but it could be some other problem too=
=2E I
// =3E centered the crystal=27s coordinates and larger box sizes but result=
 were
// =3E same=2E
// =3E
// =3E Any help to solve this problem would be of great help for me=2E
// =3E
// =3E Regards=2C
// =3E
// =3E Saurabh
// =3E
// =3E
// =3E Saurabh Agrawal=2C
// =3E PhD Student=2C
// =3E Department of Chemical and Bioprocess Engineering=2C
// =3E UCD=2C Belfield=2C
// =3E Dublin-4=2C Ireland
// =3E
//=20
//=20
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-------------------------------------------------


From owner-chemistry@ccl.net Sun Mar 29 22:32:01 2009
From: "Vincent Xianlong Wang xloongw=-=yahoo.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: J calculation
Message-Id: <-38959-090329120928-14000-L0OZXJMfQcRyJW4rvWCKQg(-)server.ccl.net>
X-Original-From: Vincent Xianlong Wang <xloongw() yahoo.com>
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Date: Sun, 29 Mar 2009 08:09:13 -0700 (PDT)
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Sent to CCL by: Vincent Xianlong Wang [xloongw_+_yahoo.com]


Hi Anindita,

Please see the following tutorial from Gaussian.com
http://www.gaussian.com/g_news/sum05/newsletter_g03_tips.htm

Vincent



----- Original Message ----
> From: Anindita De anindita/./iitk.ac.in <owner-chemistry]-[ccl.net>
To: "Wang, Xianlong " <xloongw]-[yahoo.com>
Sent: Tuesday, March 24, 2009 3:56:05 PM
Subject: CCL:G: J calculation


Sent to CCL by: "Anindita  De" [anindita,,iitk.ac.in]
Dear All,

I want to determine the J value of an antiferromagnetically coupled dimer using Gaussian 03 programme.Can anyone tell me how to do it ?

Regards,

Aninditahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt