Calculations not reaching convergence criteria

Ester Dionis

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Jun 21, 2021, 10:09:51 AM6/21/21

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Dear all,

I am trying to optimize the geometry and calculate the frecuencies for my molecule and I get the error:

dft optimize failed 0

------------------------------------------------------------------------

current input line :

135: task dft optimize

------------------------------------------------------------------------

This type of error is most commonly associated with calculations not reaching convergence criteria

------------------------------------------------------------------------

For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki

For further details see manual section: --------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0

with errorcode -1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

My input file is:

echo

start ab2_AR_0618_31

title "ab2_AR_0618_31"

charge -1

geometry units angstroms print xyz autosym

C -2.29334 2.41417 0.04124

C -3.52004 1.73145 -0.00002

C -3.55446 0.33588 -0.05950

C -2.36230 -0.38483 -0.08657

C -1.13584 0.27634 -0.06409

C -1.10190 1.67183 -0.00443

C -2.25236 3.92260 0.10194

Br -2.40883 -2.27332 -0.15131

F -3.36472 4.46660 0.67005

F -2.14620 4.48845 -1.13131

F -1.19848 4.39613 0.82395

H -4.45730 2.28638 0.02026

H -4.51290 -0.17709 -0.08227

H -0.20398 -0.28301 -0.09051

H -0.13875 2.18091 0.01257

end

#----------------------------------------------------------------------

# Basis Set Exchange

# Version v0.8.13

# https://www.basissetexchange.org

#----------------------------------------------------------------------

# Basis set: 6-31G(d,p)

# Description: 6-31G + polarization on all atoms

# Role: orbital

# Version: 1 (Data from Gaussian 09/GAMESS)

#----------------------------------------------------------------------

BASIS spherical

#BASIS SET: (4s,1p) -> [2s,1p]

H S

0.1873113696E+02 0.3349460434E-01

0.2825394365E+01 0.2347269535E+00

0.6401216923E+00 0.8137573261E+00

H S

0.1612777588E+00 1.0000000

H P

0.1100000000E+01 1.0000000

#BASIS SET: (10s,4p,1d) -> [3s,2p,1d]

C S

0.3047524880E+04 0.1834737132E-02

0.4573695180E+03 0.1403732281E-01

0.1039486850E+03 0.6884262226E-01

0.2921015530E+02 0.2321844432E+00

0.9286662960E+01 0.4679413484E+00

0.3163926960E+01 0.3623119853E+00

C SP

0.7868272350E+01 -0.1193324198E+00 0.6899906659E-01

0.1881288540E+01 -0.1608541517E+00 0.3164239610E+00

0.5442492580E+00 0.1143456438E+01 0.7443082909E+00

C SP

0.1687144782E+00 0.1000000000E+01 0.1000000000E+01

C D

0.8000000000E+00 1.0000000

#BASIS SET: (10s,4p,1d) -> [3s,2p,1d]

F S

0.7001713090E+04 0.1819616901E-02

0.1051366090E+04 0.1391607961E-01

0.2392856900E+03 0.6840532453E-01

0.6739744530E+02 0.2331857601E+00

0.2151995730E+02 0.4712674392E+00

0.7403101300E+01 0.3566185462E+00

F SP

0.2084795280E+02 -0.1085069751E+00 0.7162872424E-01

0.4808308340E+01 -0.1464516581E+00 0.3459121027E+00

0.1344069860E+01 0.1128688581E+01 0.7224699564E+00

F SP

0.3581513930E+00 0.1000000000E+01 0.1000000000E+01

F D

0.8000000000E+00 1.0000000

#BASIS SET: (22s,16p,5d) -> [5s,4p,3d]

Br S

0.1137182000E+06 0.1717696000E-02

0.1707444000E+05 0.1316744000E-01

0.3889576000E+04 0.6504553000E-01

0.1097096000E+04 0.2269505000E+00

0.3520624000E+03 0.4768357000E+00

0.1207002000E+03 0.3583677000E+00

Br SP

0.2471138000E+04 0.2243687000E-02 0.3790182000E-02

0.5893838000E+03 0.2994853000E-01 0.2995979000E-01

0.1918738000E+03 0.1256009000E+00 0.1318228000E+00

0.7295339000E+02 -0.9832786000E-03 0.3432708000E+00

0.3005839000E+02 -0.6013141000E+00 0.4642345000E+00

0.1252927000E+02 -0.4913983000E+00 0.2079387000E+00

Br SP

0.1096411000E+03 -0.5975683000E-02 -0.6907483000E-02

0.3858948000E+02 0.5542122000E-01 -0.3041432000E-01

0.1637818000E+02 0.2681200000E+00 0.4602725000E-01

0.7221836000E+01 -0.1543606000E+00 0.3650689000E+00

0.3263697000E+01 -0.7206306000E+00 0.4949232000E+00

0.1465499000E+01 -0.3316437000E+00 0.2090394000E+00

Br SP

0.2103651000E+01 0.3029029000E+00 -0.2826714000E-01

0.7547050000E+00 -0.2152659000E+00 0.3503065000E+00

0.3005140000E+00 -0.9633941000E+00 0.7182446000E+00

Br SP

0.1090710000E+00 0.1000000000E+01 0.1000000000E+01

Br D

0.6225514000E+02 0.7704229000E-01

0.1731284000E+02 0.3707384000E+00

0.5607915000E+01 0.7097628000E+00

Br D

0.1746486000E+01 1.0000000

Br D

0.4366000000E+00 1.0000000

END

dft

iterations 2000

xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00

cam 0.33 cam_alpha 0.19 cam_beta 0.46

direct

convergence nolevelshifting

grid fine

mult 2

end

cosmo

dielec 36.7

end

memory 4800 mb

task dft optimize

task dft freq

task dft energy

Many thanks in advance,

Ester

Edoardo Aprà

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Jun 21, 2021, 1:40:13 PM6/21/21

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Could you post the full output file?

Esther Dionis

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Jun 22, 2021, 12:03:25 PM6/22/21

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This is the output file,

Many thanks,

Ester

El lun, 21 jun 2021 a las 19:40, Edoardo Aprà
(<edoard...@gmail.com>) escribió:

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output_ab2_AR_0618_31.zip

Edoardo Aprà

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Jun 22, 2021, 12:58:08 PM6/22/21

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You need to increase the number of steps (default is 20) for the geometry optimization.

https://nwchemgit.github.io/Geometry-Optimization.html#maximum-number-of-steps

driver

maxiter 99

end

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