From owner-chemistry@ccl.net Sun Apr 5 05:30:00 2009 From: "Radoslaw Kaminski rkaminski.rk:-:gmail.com" To: CCL Subject: CCL: More iterations needed. NOT CONVERGED Message-Id: <-39011-090405051720-17433-jkhM/P79VAYS13fnbA61fA()server.ccl.net> X-Original-From: Radoslaw Kaminski Content-Type: multipart/alternative; boundary=0015174c1d94eef6720466ca8916 Date: Sun, 5 Apr 2009 10:26:30 +0200 MIME-Version: 1.0 Sent to CCL by: Radoslaw Kaminski [rkaminski.rk]![gmail.com] --0015174c1d94eef6720466ca8916 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, > From my experience with ADF I have the following massages when, for example, I have unrealistic charge or spin state. Sometimes it means that your system is far away from the real minimum or it could be highly unstable. I don't know the details (type of compound, functional, basis set) but you should try to apply different basis sets or functionals, and of course check if there is not any error in the input file (charge, spin, geometry and so on). If this won't work write here more details, were here to help:) Usually default values of SCF convergence criteria and 50 geometry iterations are enough to obtain reasonable results. All the best Radek 2009/4/5 Janjua Ramzan Saeed dr_janjua2010_-_yahoo.com < owner-chemistry a ccl.net> > > Sent to CCL by: "Janjua Ramzan Saeed" [dr_janjua2010[*]yahoo.com] > Dear Colleagues, > I have included following key words in ADF in-put file; > Geometry > ITERATIONS 100 > End > > scf > iterations 180 > end > > But following message appears in ADF out-put file: > > More iterations needed. NOT CONVERGED > remark: FIT not very accurate > *** WARNING: BAD FIT *** > SCF NOT COMPLETELY CONVERGED > STOP GEOMETRY ITERATIONS > GEOMETRY DID NOT CONVERGE > NORMAL TERMINATION > END > > What should I do any suggestion Please? > Thanks in anticipation! > > Janjua PhD Scholar at NENU China> > > --0015174c1d94eef6720466ca8916 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,

From my experience with ADF I have the following massages when, = for example, I have unrealistic charge or spin state. Sometimes it means th= at your system is far away from the real minimum or it could be highly unst= able. I don't know the details (type of compound, functional, basis set= ) but you should try to apply different basis sets or functionals, and of c= ourse check if there is not any error in the input file (charge, spin, geom= etry and so on). If this won't work write here more details, were here = to help:) Usually default values of SCF convergence criteria and 50 geometr= y iterations are enough to obtain reasonable results.

All the best

Radek


2009/4/= 5 Janjua Ramzan Saeed dr_janju= a2010_-_yahoo.com <owner-chemistry a ccl.net>

Sent to CCL by: "Janjua =A0Ramzan Saeed" [dr_janjua2010[*]yahoo.com]
Dear Colleagues,
I have included following key words in ADF in-put file;
Geometry
=A0 ITERATIONS =A0100
End

scf
=A0iterations 180
end

But following message appears in ADF out-put file:

More iterations needed. NOT CONVERGED
remark: FIT not very accurate
*** WARNING: BAD FIT ***
SCF NOT COMPLETELY CONVERGED
STOP GEOMETRY ITERATIONS
GEOMETRY DID NOT CONVERGE
NORMAL TERMINATION
END

What should I do any suggestion Please?
Thanks in anticipation!

Janjua PhD Scholar at NENU China



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY a ccl.n= et or use:
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators: CHEM= ISTRY-REQUEST a ccl.net or use
=A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsubscribe:
=A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml

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

Job: http://www.ccl.n= et/jobs
Conferences: http://server.ccl.net/chemistry/announcements/co= nferences/

Search Messages: http://www.ccl.net/chemistry/searchccl/index.shtml
=A0 =A0 =A0h= ttp://www.ccl.net/spammers.txt

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



--0015174c1d94eef6720466ca8916-- From owner-chemistry@ccl.net Sun Apr 5 11:04:00 2009 From: "may abdelghani may01dz^yahoo.fr" To: CCL Subject: CCL: Localized Molecular Orbital Message-Id: <-39012-090405104342-4208-H1vothDqOzZrBNL3Ismp1A,server.ccl.net> X-Original-From: may abdelghani Content-Type: multipart/alternative; boundary="0-947772260-1238942610=:13798" Date: Sun, 5 Apr 2009 14:43:30 +0000 (GMT) MIME-Version: 1.0 Sent to CCL by: may abdelghani [may01dz^_^yahoo.fr] --0-947772260-1238942610=:13798 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear CCL=E2=80=99ers It is simple, for Localized Molecular Orbital concept, to tell me: -=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 In what extend the bonds of my compound is strong (or weak), so the strength o= f my bonds.=20 -=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 This bonds, have a degrees of ionic, covalent or metal character? =C2=A0Can tell me all this information? Really I would like know how?=20 May abdelghani =0A=0A=0A --0-947772260-1238942610=:13798 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear CCL=E2=80=99ers

It is simple, for Localized Molecular Orbital concept, to tell me:

-&n= bsp;        In what extend the bonds of my compound is strong (or weak), so the strength o= f my bonds.

-&n= bsp;        This bonds, have a degrees of ionic, covalent or metal character?

 Can tell me all this information? Really I would like know how?

May abdelghani


=0A=0A=0A=0A --0-947772260-1238942610=:13798-- From owner-chemistry@ccl.net Sun Apr 5 12:18:00 2009 From: "veronica ferraresi veroferraresi%x%gmail.com" To: CCL Subject: CCL: SCF is confused Message-Id: <-39013-090405121518-14744-gu7g1hgt+uOKLCJ49kwThg:+:server.ccl.net> X-Original-From: veronica ferraresi Content-Type: multipart/alternative; boundary=0016e644de5eb6a20d0466d11549 Date: Sun, 5 Apr 2009 13:15:05 -0300 MIME-Version: 1.0 Sent to CCL by: veronica ferraresi [veroferraresi**gmail.com] --0016e644de5eb6a20d0466d11549 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello try scf(nodiis) or scf(fermi) Vero 2009/4/4 ilke ugur ilke_ugur-x-yahoo.com > Dear All, > > I tried to calculate single point energy of a molecule in water with > MPWB1K. It never terminates and gives the following error. > > Density matrix is not changing but DIIS error= 3.08D-02 CofLast= 1.38D-04. > The SCF is confused. > > I tried to change scf=tight to scfmax=1000-2000. I also tried to change the > geometry but it did not worked either. > > Any suggestions > > Thank you, > Ilke Ugur > > --0016e644de5eb6a20d0466d11549 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello
try scf(nodiis) or scf(fermi)
Vero

2009/4/4 ilke ugur ilke_ugur= -x-yahoo.com <owner-chemistry,+,ccl.net>
Dear All,
=A0
I tried to calculate single point energy of a molecule in water with M= PWB1K. It never terminates and gives the following error.
=A0
=A0Density matrix is not changing but DIIS error=3D 3.08D-02 CofLast= =3D 1.38D-04.
=A0The SCF is confused.
=A0
I tried to change scf=3Dtight to scfmax=3D1000-2000. I also tried to c= hange the geometry but it did not worked either.
=A0
Any suggestions
=A0
Thank you,
Ilke Ugur


--0016e644de5eb6a20d0466d11549-- From owner-chemistry@ccl.net Sun Apr 5 15:26:00 2009 From: "Ol Ga eurisco1^_^pochta.ru" To: CCL Subject: CCL: SCF is confused Message-Id: <-39014-090405145934-18259-ZCu3eBnH8A98O2NDtLFodA+*+server.ccl.net> X-Original-From: "Ol Ga" Date: Sun, 5 Apr 2009 14:59:30 -0400 Sent to CCL by: "Ol Ga" [eurisco1(-)pochta.ru] Dear Ilke Ugur, I suggest you to use SCF(xqc,maxcycle=512,tight). It is probable that it is better to change basis set. The SCF convergence depends on basis set too. Sincerely, Ol Ga > Dear All, > > > I tried to calculate single point energy of a molecule in water > with MPWB1K. It never terminates and gives the following error. > > Density matrix is not changing but DIIS error= 3.08D-02 CofLast= 1.38D-04. > The SCF is confused. > > I tried to change scf=tight to scfmax=1000-2000. I also tried to > change the geometry but it did not worked either. > > Any suggestions > > Thank you, > > Ilke Ugur