From owner-chemistry@ccl.net Sat Apr  4 21:33:01 2009
From: "ilke ugur ilke_ugur-x-yahoo.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: SCF is confused
Message-Id: <-39009-090404161845-16529-g71OiSMlWdpgOWFkUtiIvA%%server.ccl.net>
X-Original-From: ilke ugur <ilke_ugur#%#yahoo.com>
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Date: Sat, 4 Apr 2009 12:18:34 -0700 (PDT)
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Sent to CCL by: ilke ugur [ilke_ugur]*[yahoo.com]

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Dear All,
=A0
I tried to calculate single point energy of a molecule in water with MPWB1K=
. It never terminates and gives the following error.
=A0
=A0Density matrix is not changing but DIIS error=3D 3.08D-02 CofLast=3D 1.3=
8D-04.
=A0The SCF is confused.
=A0
I tried to change scf=3Dtight to scfmax=3D1000-2000. I also tried to change=
 the geometry but it did not worked either.=20
=A0
Any suggestions
=A0
Thank you,
Ilke Ugur=0A=0A=0A      
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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;"><DIV>Dear All,</DIV>
<DIV>&nbsp;</DIV>
<DIV>I tried to calculate single point energy of a molecule in water with M=
PWB1K. It never terminates and gives the following error.</DIV>
<DIV>&nbsp;</DIV>
<DIV>&nbsp;Density matrix is not changing but DIIS error=3D 3.08D-02 CofLas=
t=3D 1.38D-04.<BR>&nbsp;The SCF is confused.</DIV>
<DIV>&nbsp;</DIV>
<DIV>I tried to change scf=3Dtight to scfmax=3D1000-2000. I also tried to c=
hange the geometry but it did not worked either. </DIV>
<DIV>&nbsp;</DIV>
<DIV>Any suggestions</DIV>
<DIV>&nbsp;</DIV>
<DIV>Thank you,</DIV>
<DIV>Ilke Ugur</DIV></td></tr></table><br>=0A=0A=0A=0A      
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From owner-chemistry@ccl.net Sat Apr  4 22:07:01 2009
From: "Janjua Ramzan Saeed dr_janjua2010_-_yahoo.com" <owner-chemistry=-=server.ccl.net>
To: CCL
Subject: CCL: More iterations needed. NOT CONVERGED
Message-Id: <-39010-090404214830-27109-lyMXarAeT178SMbS3XKKkg=-=server.ccl.net>
X-Original-From: "Janjua  Ramzan Saeed" <dr_janjua2010{=}yahoo.com>
Date: Sat, 4 Apr 2009 21:48:26 -0400


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