From owner-chemistry@ccl.net Sun Dec 28 14:35:00 2008 From: "Ramzan Saeed Janjua janjua . nenu.edu.cn" To: CCL Subject: CCL: Electron Smearing Message-Id: <-38369-081228143312-13924-wtWlVHk+9omoiCTBm+CnrA[*]server.ccl.net> X-Original-From: "Ramzan Saeed Janjua" Date: Sun, 28 Dec 2008 14:33:08 -0500 Sent to CCL by: "Ramzan Saeed Janjua" [janjua],[nenu.edu.cn] Dear Colleagues, While optimization in ADF, following message is appearing; "Slow SCF ......Apply electron smearing" What does it mean? Should we add some key word in in-put file? Janjua NENU CHINA From owner-chemistry@ccl.net Sun Dec 28 15:40:01 2008 From: "Radoslaw Kaminski rkaminski.rk^^gmail.com" To: CCL Subject: CCL: Electron Smearing Message-Id: <-38370-081228153846-8483-C4vNXEsv2UlIZoryvmxRBQ]![server.ccl.net> X-Original-From: "Radoslaw Kaminski" Content-Type: multipart/alternative; boundary="----=_Part_154808_32747054.1230496709509" Date: Sun, 28 Dec 2008 21:38:29 +0100 MIME-Version: 1.0 Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk/a\gmail.com] ------=_Part_154808_32747054.1230496709509 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello, > From my experience for complexes of transition metals this could mean that your geometry is far away from optimum or your spin state is not for the ground state or it's even impossible. All the best Radek Kaminski 2008/12/28 Ramzan Saeed Janjua janjua . nenu.edu.cn > > Sent to CCL by: "Ramzan Saeed Janjua" [janjua],[nenu.edu.cn] > Dear Colleagues, > While optimization in ADF, following message is appearing; > "Slow SCF ......Apply electron smearing" > What does it mean? > Should we add some key word in in-put file? > > Janjua NENU CHINA> > > ------=_Part_154808_32747054.1230496709509 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hello,

From my experience for complexes of transition metals this could mean that your geometry is far away from optimum or your spin state is not for the ground state or it's even impossible.

All the best

Radek Kaminski


2008/12/28 Ramzan Saeed Janjua janjua . nenu.edu.cn <owner-chemistry#%#ccl.net>

Sent to CCL by: "Ramzan Saeed  Janjua" [janjua],[nenu.edu.cn]
Dear Colleagues,
While optimization in ADF, following message is appearing;
"Slow SCF ......Apply electron smearing"
What does it mean?
Should we add some key word in in-put file?

Janjua NENU CHINA



E-mail to subscribers: CHEMISTRY#%#ccl.net or use:
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEMISTRY-REQUEST#%#ccl.net or use
     http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
     http://www.ccl.net/chemistry/sub_unsub.shtml

Before posting, check wait time at: http://www.ccl.net

Job: http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/announcements/conferences/

Search Messages: http://www.ccl.net/htdig  (login: ccl, Password: search)
     http://www.ccl.net/spammers.txt

RTFI: http://www.ccl.net/chemistry/aboutccl/instructions/



------=_Part_154808_32747054.1230496709509-- From owner-chemistry@ccl.net Sun Dec 28 16:14:00 2008 From: "Amir Taghavi amirtaghavi:khayam.ut.ac.ir" To: CCL Subject: CCL: How is the Pressure calculation in tanker 4.2? Message-Id: <-38371-081228150004-25399-9Mn8eBeOvKthsqLZDbviHw!=!server.ccl.net> X-Original-From: "Amir Taghavi" Date: Sun, 28 Dec 2008 15:00:00 -0500 Sent to CCL by: "Amir Taghavi" [amirtaghavi[*]khayam.ut.ac.ir] Greetings, How can I calculate the pressure, when I run my molecular dynamic simulation in an NVT ensemble? Is it possible to run a constant-NVT canonical molecular dynamic simiulation under a given pressure in tinker? Please guide me Best Regards From owner-chemistry@ccl.net Sun Dec 28 16:49:00 2008 From: "Marcel Swart marcel.swart===icrea.es" To: CCL Subject: CCL: Electron Smearing Message-Id: <-38372-081228155150-14965-mDvFBOEXVmT5zj6uaZrJJg],[server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sun, 28 Dec 2008 20:49:18 +0100 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart/./icrea.es] Some people who use ADF love it, others hate it. I'm one of the second group, so I always put: Occupations smearq=3D0.0 which turns it off (the smearq parameter above). Note that if you have put occupations of irreps explicitly, you should include an ampersand "&" at the end of the first line; as in: Occupations smearq=3D0.0 & A1 12 // 12 B1 4 // 4 A2 14 // 14 B2 10 // 10 End The occurrence of Electron Smearing means you have poorly converging SCF, for many (but not all !!) systems this can be solved using: SCF mix 0.1 converge 1.0e-6 1.0e-5 diis ok=3D0.01 iterations 99 END INTEGRATION 5.0 5.0 5.0 For more information, see also the ADF forum, where related questions have been asked (and answered): http://www.scm.com/forums/ Quoting "Ramzan Saeed Janjua janjua . nenu.edu.cn" = : > > Sent to CCL by: "Ramzan Saeed Janjua" [janjua],[nenu.edu.cn] > Dear Colleagues, > While optimization in ADF, following message is appearing; > "Slow SCF ......Apply electron smearing" > What does it mean? > Should we add some key word in in-put file? > > Janjua NENU CHINA > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart!=!icrea.es marcel.swart!=!udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D