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> Content-Transfer-Encoding: quoted-printable Content-Transfer-Encoding: quoted-printable Content-type: text/plain; charset="utf-8" Content-Type: text/plain; charset="utf-8" Date: Sun, 29 Mar 2009 17:00:32 +0200 MIME-Version: 1.0 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 //=20 // --=20 // Men don=27t need hands to do things! //=20 //=20 //=20 // -=3D This is automatically added to each message by the mailing script= =3D- // To recover the email address of the author of the message=2C please chan= ge // the strange characters on the top line to the =40 sign=2E You can also= // look up the X-Original-From=3A line in the mail header=2E //=20 // E-mail to subscribers=3A CHEMISTRY=40ccl=2Enet or use=3A // http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage //=20 // E-mail to administrators=3A CHEMISTRY-REQUEST=40ccl=2Enet or use // http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage //=20 // Subscribe/Unsubscribe=3A=20 // http=3A//www=2Eccl=2Enet/chemistry/sub=5Funsub=2Eshtml //=20 // Before posting=2C check wait time at=3A http=3A//www=2Eccl=2Enet //=20 // Job=3A http=3A//www=2Eccl=2Enet/jobs=20 // Conferences=3A http=3A//server=2Eccl=2Enet/chemistry/announcements/confe= rences/ //=20 // Search Messages=3A http=3A//www=2Eccl=2Enet/chemistry/searchccl/index=2E= shtml //=20 // If your mail bounces from CCL with 5=2E7=2E1 error=2C check=3A // http=3A//www=2Eccl=2Enet/spammers=2Etxt //=20 // RTFI=3A http=3A//www=2Eccl=2Enet/chemistry/aboutccl/instructions/ //=20 //=20 //=20= --- Max-Planck-Institut f=C3=BCr Eisenforschung GmbH Max-Planck-Stra=C3=9Fe 1 D-40237 D=C3=BCsseldorf =20 Handelsregister B 2533=20 Amtsgericht D=C3=BCsseldorf =20 Gesch=C3=A4ftsf=C3=BChrung Prof=2E Dr=2E J=C3=B6rg Neugebauer Prof=2E Dr=2E Dierk Raabe Prof=2E Dr=2E Martin Stratmann Dipl=2E-Kfm=2E Herbert Wilk =20 Ust=2E-Id=2E-Nr=2E=3A DE 11 93 58 514=20 Steuernummer=3A 105 5891 1000 ------------------------------------------------- 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> Content-Type: text/plain; charset=us-ascii Date: Sun, 29 Mar 2009 08:09:13 -0700 (PDT) MIME-Version: 1.0 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