From owner-chemistry@ccl.net Mon Jan 31 11:15:01 2011 From: "Jean Jules FIFEN julesfifen|-|gmail.com" To: CCL Subject: CCL: Maximum Force and RMS force not coverged. What should I do? Message-Id: <-43805-110131064741-16963-Bx7LHZKrYplRh97PuYnusA+/-server.ccl.net> X-Original-From: Jean Jules FIFEN Content-Type: multipart/alternative; boundary=0015175cd630694e74049b22f9ef Date: Mon, 31 Jan 2011 12:47:02 +0100 MIME-Version: 1.0 Sent to CCL by: Jean Jules FIFEN [julesfifen_+_gmail.com] --0015175cd630694e74049b22f9ef Content-Type: text/plain; charset=ISO-8859-1 Dear Ehsan, Try restarting your job from the last point by calculating analytic hessian at the first step. So modify the key word opt onto opt=calcfc. You can also add the key word nosymm if you don't need a constraint symmetry. Hope this will help, Best regards, On 30 January 2011 12:09, Ehsan shakerzadeh ehsan_shakerzadeh() yahoo.com < owner-chemistry[A]ccl.net> wrote: > > Sent to CCL by: "Ehsan shakerzadeh" [ehsan_shakerzadeh|*|yahoo.com] > Dear All, > I run a job for a week. after a week Maximum Displacement and RMS > Displacement are converged but Maximum Force and RMS force are not > converged.some last SCF steps are also appered: > SCF Done: E(RB+HF-LYP) = -3193.08688985 A.U. after 17 cycles > SCF Done: E(RB+HF-LYP) = -3193.09622481 A.U. after 12 cycles > SCF Done: E(RB+HF-LYP) = -3193.09657987 A.U. after 16 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662031 A.U. after 9 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662458 A.U. after 8 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U. after 6 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662536 A.U. after 4 cycles > SCF Done: E(RB+HF-LYP) = -3193.08688985 A.U. after 17 cycles > SCF Done: E(RB+HF-LYP) = -3193.09622481 A.U. after 12 cycles > SCF Done: E(RB+HF-LYP) = -3193.09657987 A.U. after 16 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662031 A.U. after 9 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662458 A.U. after 8 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U. after 6 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662536 A.U. after 6 cycles > SCF Done: E(RB+HF-LYP) = -3193.08688994 A.U. after 17 cycles > SCF Done: E(RB+HF-LYP) = -3193.09622477 A.U. after 12 cycles > SCF Done: E(RB+HF-LYP) = -3193.09657986 A.U. after 16 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662030 A.U. after 9 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662457 A.U. after 8 cycles > SCF Done: E(RB+HF-LYP) = -3193.09662526 A.U. after 6 cycles > > SCF is converged but again go to first step. > I would be pleased if anyone can help me to remove this problem. > Thanks in advance. > Ehsan> > > -- Jean Jules FIFEN. --0015175cd630694e74049b22f9ef Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Ehsan,
Try restarting your job from the last point= by calculating analytic hessian at the first step. So modify the key word = opt onto opt=3Dcalcfc. You can also add the key word nosymm if you don'= t need a constraint symmetry.
Hope this will help,

Best regards,

On 30 January 2011 12:09, Ehsan shakerzadeh ehsan_shakerzadeh() yahoo.com <owner-chemistry[A]ccl.net> wrote:

Sent to CCL by: "Ehsan =A0shakerzadeh" [ehsan_shakerzadeh|*|yahoo.com]
Dear All,
I run a job for a week. after a week =A0Maximum Displacement and RMS =A0 = =A0 Displacement are converged but Maximum Force and =A0RMS force are not c= onverged.some last SCF steps are also appered:
SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.08688985 =A0 =A0 A.U. after =A0 17 c= ycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09622481 =A0 =A0 A.U. after =A0 1= 2 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09657987 =A0 =A0 A.U. after =A0 1= 6 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662031 =A0 =A0 A.U. after =A0 = =A09 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662458 =A0 =A0 A.U. after =A0 = =A08 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662526 =A0 =A0 A.U. after =A0 = =A06 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662536 =A0 =A0 A.U. after =A0 = =A04 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.08688985 =A0 =A0 A.U. after =A0 1= 7 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09622481 =A0 =A0 A.U. after =A0 1= 2 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09657987 =A0 =A0 A.U. after =A0 1= 6 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662031 =A0 =A0 A.U. after =A0 = =A09 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662458 =A0 =A0 A.U. after =A0 = =A08 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662526 =A0 =A0 A.U. after =A0 = =A06 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662536 =A0 =A0 A.U. after =A0 = =A06 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.08688994 =A0 =A0 A.U. after =A0 1= 7 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09622477 =A0 =A0 A.U. after =A0 1= 2 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09657986 =A0 =A0 A.U. after =A0 1= 6 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662030 =A0 =A0 A.U. after =A0 = =A09 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662457 =A0 =A0 A.U. after =A0 = =A08 cycles
=A0SCF Done: =A0E(RB+HF-LYP) =3D =A0-3193.09662526 =A0 =A0 A.U. after =A0 = =A06 cycles

SCF is converged but again go to first step.
I would be pleased if anyone can help me to remove this problem.
Thanks in advance.
Ehsan



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Jean Jules FIFEN.

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