From owner-nwchem-users@emsl.pnl.gov Wed Feb 7 07:57:50 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l17FvnAM019315 for ; Wed, 7 Feb 2007 07:57:50 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l17FvmCh019314 for nwchem-users-outgoing-0915; Wed, 7 Feb 2007 07:57:48 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAAJqFyUWbzwEqh2dsb2JhbABJgmGLKQEBAQgOKpEiAQEB X-IronPort-AV: i="4.13,296,1167638400"; d="scan'208,217"; a="19705780:sNHT31931452" Mime-Version: 1.0 (Apple Message framework v752.2) To: nwchem-users@emsl.pnl.gov Message-Id: Content-Type: multipart/alternative; boundary=Apple-Mail-1--729275493 From: Christos Kefalidis Subject: [NWCHEM] Convergence Problem "hess_anal: energy failure 555" Date: Wed, 7 Feb 2007 14:30:52 +0200 X-Mailer: Apple Mail (2.752.2) X-Virus-Scanned: ClamAV 0.88.7/2533/Wed Feb 7 16:20:47 2007 on cronus.ccf.auth.gr X-Virus-Status: Clean Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk --Apple-Mail-1--729275493 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Dear NWChem users, I got an error and I don't know hot to fix it. When the calculation get to Frequency Analysis it's not converge, exceeded the maximum number of iterations. ------------------------------------------------------------------------ ------------------------------------------------------------------- convergence iter energy DeltaE RMS-Dens Diis- err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -1744.1902494278 -2.83D+03 5.03D-07 1.18D-08 3112.3 d= 0,ls=0.0,diis 2 -1744.1902494273 5.00D-10 1.30D-07 1.74D-08 3143.3 d= 0,ls=0.0,diis 3 -1744.1902494277 -4.15D-10 5.76D-08 1.36D-08 3174.1 d= 0,ls=0.0,diis 4 -1744.1902494279 -1.80D-10 8.25D-09 1.10D-08 3205.1 d= 0,ls=0.0,diis 5 -1744.1902494279 -5.00D-12 3.98D-09 1.10D-08 3236.0 d= 0,ls=0.0,diis 6 -1744.1902494279 2.05D-11 1.45D-09 1.10D-08 3266.9 d= 0,ls=0.0,diis 7 -1744.1902494279 -1.64D-11 3.34D-10 1.10D-08 3297.6 d= 0,ls=0.0,diis 8 -1744.1902494279 -1.09D-11 2.25D-10 1.10D-08 3328.6 d= 0,ls=0.0,diis 9 -1744.1902494279 7.28D-12 9.53D-11 1.10D-08 3359.4 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 10 -1744.1902494279 1.50D-11 3.90D-11 1.10D-08 3390.3 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 11 -1744.1902494279 -1.27D-11 3.22D-11 1.10D-08 3421.4 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. . . . d= 0,ls=0.0,diis 291 -1744.1902494279 9.55D-12 2.36D-11 1.10D-08 12075.4 d= 0,ls=0.0,diis 292 -1744.1902494279 4.09D-12 2.88D-11 1.10D-08 12106.2 Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 293 -1744.1902494279 -8.19D-12 2.24D-11 1.10D-08 12137.2 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 294 -1744.1902494279 -9.09D-13 4.67D-11 1.10D-08 12168.0 d= 0,ls=0.0,diis 295 -1744.1902494279 -5.91D-12 3.49D-11 1.10D-08 12198.9 Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 296 -1744.1902494279 1.82D-11 3.63D-11 1.10D-08 12230.0 d= 0,ls=0.0,diis 297 -1744.1902494279 -5.00D-12 3.35D-11 1.10D-08 12260.8 d= 0,ls=0.0,diis 298 -1744.1902494279 -6.82D-12 5.75D-12 1.10D-08 12291.8 Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. Singularity in Pulay matrix. Error and Fock matrices removed. d= 0,ls=0.0,diis 299 -1744.1902494279 1.14D-11 1.78D-11 1.10D-08 12322.8 d= 0,ls=0.0,diis 300 -1744.1902494279 -9.09D-13 2.14D-11 1.10D-08 12353.7 Calculation failed to converge ------------------------------ ------------------------------------------------------------------------ ----------------------------------------------------------- I tried to increase the number of iterations but I got the same error which is: ------------------------------------------------------------------------ ----------------------------------------------------------- hess_anal: energy failure 555 hess_anal: energy failure 555 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : 0: ------------------------------------------------------------------------ ------------------------------------------------------------------------ This type of error is most commonly associatated with calculations not reaching convergence criteria ------------------------------------------------------------------------ For more information see the NWChem manual at http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section: 1:1:hess_anal: energy failure:: 555 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line : ------------------------------------------------------------------------ ----------------------------------------------------------- The input looks like: title "n/a" memory 3500 mb noverify start test_n/a set int:txs:limxmem 25301576 charge 0 geometry noautoz 17 atoms end basis spherical H library 6-311+G* N library 6-311+G* C library 6-311+G* O library 6-311+G* Cr s 236658.0000 0.0005899542392 35364.0000 0.004544832657 8058.3100 0.02340151815 2294.2300 0.09360607261 756.1180 0.2932291070 277.0000 0.6729411355 Cr s 110.1790 1.000000000 Cr s 46.3710 1.000000000 Cr s 14.8215 1.000000000 Cr s 6.13262 1.000000000 Cr s 1.62959 1.000000000 Cr s 0.641177 1.000000000 Cr s 0.099511 1.000000000 Cr s 0.037583 1.000000000 Cr p 1478.7700 0.003274109208 351.49000 0.02636519520 113.82600 0.1221041693 43.15670 0.3555711320 17.77750 0.6134359523 Cr p 7.66128 1.000000000 Cr p 3.07765 1.000000000 Cr p 1.26619 1.000000000 Cr p 0.493534 1.000000000 Cr d 34.02210 0.05369812984 9.431610 0.2898038244 3.159180 0.7818752178 Cr d 1.079950 1.000000000 Cr d 0.346582 1.000000000 Cr s 0.011275 1.000000000 Cr p 0.120675 1.000000000 Cr p 0.038610 1.000000000 Cr d 0.091200 1.000000000 Cr f 0.87000 1.000000000 Cr g 0.87000 1.000000000 end dft XC b3lyp convergence lshift 0.25 iterations 300 grid xfine end driver nptopt 300 cvgopt 0.00005 end task dft optimize task dft frequencies Could someone tell me, how to solve this nasty convergence problem? Thanks in advance for your help, Christos Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE --Apple-Mail-1--729275493 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1 Dear NWChem users,

I got an error and I don't know hot to fix = it.
When the calculation get to Frequency Analysis it's not converge, = exceeded the=A0maximum=A0number = of=A0iterations.

--------------------------------------------------------= --------------------------------------------------------------------------= ---------
=A0 convergence=A0 =A0 iter=A0 =A0 =A0 =A0 = energy=A0 =A0 =A0=A0 DeltaE=A0=A0 RMS-Dens=A0 Diis-err=A0 =A0 = time
---------------- ----- ----------------- --------- = --------- ---------=A0 ------
=A0d=3D 0,ls=3D0.0,diis=A0 =A0=A0 = 1=A0 -1744.1902494278 -2.83D+03=A0 5.03D-07=A0 1.18D-08=A0 = 3112.3
d=3D 0,ls=3D0.0,diis=A0 =A0=A0 2=A0 -1744.1902494273=A0 = 5.00D-10=A0 1.30D-07=A0 1.74D-08=A0 3143.3
d=3D = 0,ls=3D0.0,diis=A0 =A0=A0 3=A0 -1744.1902494277 -4.15D-10=A0 5.76D-08=A0 = 1.36D-08=A0 3174.1
d=3D 0,ls=3D0.0,diis=A0 =A0=A0 4=A0 = -1744.1902494279 -1.80D-10=A0 8.25D-09=A0 1.10D-08=A0 3205.1
= d=3D 0,ls=3D0.0,diis=A0 =A0=A0 5=A0 -1744.1902494279 -5.00D-12=A0 = 3.98D-09=A0 1.10D-08=A0 3236.0
d=3D 0,ls=3D0.0,diis=A0 =A0=A0 = 6=A0 -1744.1902494279=A0 2.05D-11=A0 1.45D-09=A0 1.10D-08=A0 = 3266.9
d=3D 0,ls=3D0.0,diis=A0 =A0=A0 7=A0 -1744.1902494279 = -1.64D-11=A0 3.34D-10=A0 1.10D-08=A0 3297.6
d=3D = 0,ls=3D0.0,diis=A0 =A0=A0 8=A0 -1744.1902494279 -1.09D-11=A0 2.25D-10=A0 = 1.10D-08=A0 3328.6
d=3D 0,ls=3D0.0,diis=A0 =A0=A0 9=A0 = -1744.1902494279=A0 7.28D-12=A0 9.53D-11=A0 1.10D-08=A0 = 3359.4
=A0 Singularity in Pulay matrix. Error and Fock = matrices removed.
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
=A0 Singularity in Pulay matrix. Error = and Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0 =A0 10=A0 = -1744.1902494279=A0 1.50D-11=A0 3.90D-11=A0 1.10D-08=A0 = 3390.3
=A0 Singularity in Pulay matrix. Error and Fock = matrices removed.
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
=A0 Singularity in Pulay matrix. Error = and Fock matrices removed.
=A0 Singularity in Pulay matrix. = Error and Fock matrices removed.
=A0 Singularity in Pulay = matrix. Error and Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0= =A0 11=A0 -1744.1902494279 -1.27D-11=A0 3.22D-11=A0 1.10D-08=A0 = 3421.4
=A0 Singularity in Pulay matrix. Error and Fock = matrices removed.
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
= .
= .
= .
=A0d=3D 0,ls=3D0.0,diis=A0=A0 291=A0 = -1744.1902494279=A0 9.55D-12=A0 2.36D-11=A0 1.10D-08 12075.4
= d=3D 0,ls=3D0.0,diis=A0=A0 292=A0 -1744.1902494279=A0 4.09D-12=A0 = 2.88D-11=A0 1.10D-08 12106.2
=A0 Singularity in Pulay matrix. = Error and Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0=A0 = 293=A0 -1744.1902494279 -8.19D-12=A0 2.24D-11=A0 1.10D-08 = 12137.2
=A0 Singularity in Pulay matrix. Error and Fock = matrices removed.
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0=A0 294=A0 = -1744.1902494279 -9.09D-13=A0 4.67D-11=A0 1.10D-08 12168.0
d=3D= 0,ls=3D0.0,diis=A0=A0 295=A0 -1744.1902494279 -5.91D-12=A0 3.49D-11=A0 = 1.10D-08 12198.9
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0=A0 296=A0 = -1744.1902494279=A0 1.82D-11=A0 3.63D-11=A0 1.10D-08 12230.0
= d=3D 0,ls=3D0.0,diis=A0=A0 297=A0 -1744.1902494279 -5.00D-12=A0 = 3.35D-11=A0 1.10D-08 12260.8
d=3D 0,ls=3D0.0,diis=A0=A0 298=A0 = -1744.1902494279 -6.82D-12=A0 5.75D-12=A0 1.10D-08 12291.8
=A0 = Singularity in Pulay matrix. Error and Fock matrices removed. =
=A0 Singularity in Pulay matrix. Error and Fock matrices = removed.
=A0 Singularity in Pulay matrix. Error and Fock = matrices removed.
=A0 Singularity in Pulay matrix. Error and = Fock matrices removed.
d=3D 0,ls=3D0.0,diis=A0=A0 299=A0 = -1744.1902494279=A0 1.14D-11=A0 1.78D-11=A0 1.10D-08 12322.8
= d=3D 0,ls=3D0.0,diis=A0=A0 300=A0 -1744.1902494279 -9.09D-13=A0 = 2.14D-11=A0 1.10D-08 12353.7
=A0 =A0 =A0 Calculation failed to = converge
=A0 =A0 =A0 = ------------------------------
--------------------------------------------------------= --------------------------------------------------------------------------= -







I tried to increase the number of iterations = but I got the same error which is:

--------------------------------------------------------= --------------------------------------------------------------------------= -
hess_anal: energy failure=A0 =A0 =A0 555
= hess_anal: energy failure=A0 =A0 =A0 555
= ------------------------------------------------------------------------
= ------------------------------------------------------------------------
=A0 current input line :
=A0 =A0=A0 0:
= ------------------------------------------------------------------------
= ------------------------------------------------------------------------
This type of error is most commonly
associatated = with calculations not reaching convergence criteria
= ------------------------------------------------------------------------
For more information see the NWChem manual at


For further details see = manual section:
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0
=A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0
=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 =
1:1:hess_anal: energy failure:: 555
= ------------------------------------------------------------------------
= ------------------------------------------------------------------------
=A0 current input line :
--------------------------------------------------------= --------------------------------------------------------------------------= -

The input looks = like:

title = "n/a"
memory 3500 mb noverify
start = test_n/a

set = int:txs:limxmem=A0 =A0 =A0 =A0 =A0 =A0 =A0=A0 25301576

charge 0

geometry = noautoz
17 atoms
end

basis spherical
H = library 6-311+G*
N library 6-311+G*
C library = 6-311+G*
O library 6-311+G*
Cr s
=A0 =A0 =A0= 236658.0000=A0 0.0005899542392
=A0 =A0 =A0=A0 35364.0000=A0 = 0.004544832657
=A0 =A0 =A0 =A0 8058.3100=A0 = 0.02340151815
=A0 =A0 =A0 =A0 2294.2300=A0 = 0.09360607261
=A0 =A0 =A0 =A0=A0 756.1180=A0 = 0.2932291070
=A0 =A0 =A0 =A0=A0 277.0000=A0 = 0.6729411355
Cr s
=A0 =A0 =A0 110.1790=A0 = 1.000000000
Cr s
=A0 =A0 =A0 46.3710=A0 = 1.000000000
Cr s
=A0 =A0 =A0 14.8215=A0 = 1.000000000
Cr s
=A0 =A0 =A0 6.13262=A0 = 1.000000000
Cr s
=A0 =A0 =A0 1.62959=A0 = 1.000000000
Cr s
=A0 =A0 =A0 0.641177=A0 = 1.000000000
Cr s
=A0 =A0 =A0 0.099511=A0 = 1.000000000
Cr s
=A0 =A0 =A0 0.037583=A0 = 1.000000000
Cr p
=A0 =A0 =A0 1478.7700=A0=A0 = 0.003274109208
=A0 =A0 =A0=A0 351.49000=A0 = 0.02636519520
=A0 =A0 =A0=A0 113.82600=A0 = 0.1221041693
=A0 =A0 =A0 =A0 43.15670=A0 = 0.3555711320
=A0 =A0 =A0 =A0 17.77750=A0 = 0.6134359523
Cr p
=A0 =A0 =A0 7.66128=A0=A0 = 1.000000000
Cr p
=A0 =A0 =A0 3.07765=A0=A0 = 1.000000000
Cr p
=A0 =A0 =A0 1.26619=A0=A0 = 1.000000000
Cr p
=A0 =A0 =A0 0.493534=A0 = 1.000000000
Cr d
=A0 =A0=A0 34.02210=A0=A0 = 0.05369812984
=A0 =A0 =A0 9.431610=A0 0.2898038244
=A0= =A0 =A0 3.159180=A0 0.7818752178
Cr d
=A0 =A0 =A0 = 1.079950=A0 1.000000000
Cr d
=A0 =A0 =A0 0.346582=A0 = 1.000000000
Cr s
=A0 =A0 =A0 0.011275=A0 = 1.000000000
Cr p
=A0 =A0 =A0 0.120675=A0 = 1.000000000
Cr=A0=A0 p
=A0 =A0 =A0 0.038610=A0 = 1.000000000
Cr=A0=A0 d
=A0 =A0 =A0 0.091200=A0 = 1.000000000
Cr=A0=A0 f
=A0 =A0 =A0 0.87000=A0=A0 = 1.000000000
Cr=A0=A0 g
=A0 =A0 =A0 0.87000=A0=A0 = 1.000000000
end

dft
XC = b3lyp
convergence lshift 0.25
iterations = 300
grid xfine
end

driver
=A0 nptopt = 300
=A0 cvgopt 0.00005
end

task dft = optimize

task = dft frequencies


Could someone tell me, how to solve this = nasty convergence problem?

Thanks in advance for your = help,

Christos



=
Christos E. = Kefalidis,
PhD = Candidate,
Research Group of Prof. = Tsipis,
Department of = Chemistry,
Aristotle University of = Thessaloniki,
=

= --Apple-Mail-1--729275493--