A error about convergence criteria in ecp calculation

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Hello,
I have a problem about ecp calculation.

For the reaction of H2 and CO2 on Cu surface,I want use ecp module for Cu with a basis set of lanl2dz to calculate dft energy.But my output file give me a error:


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

And here is my input file:

geometry noautosym noautoz nocenter
Cu                 0.00000000    2.95160200    8.34839300
...
C                  3.25685784    5.61827856   13.60806605
O 2.68555622 4.49796833 13.65378265
O 3.82815947 6.73858879 13.56234945
H 3.44983138 5.91855784 16.22378346
H 3.25429262 5.36816551 16.08655050
end

basis
 C  library 6-31g**   
H library 6-31g**
O library 6-31g**
Cu library "LANL2DZ ECP"

ecp
 Cu library "LANL2DZ ECP" 
end

dft
 xc m06-2x
end

task dft energy


I would appreciate that if you can give me a hint.

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Please post the full input and output files to a public website

Clicked A Few Times
Threads 3
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I have a problem about ecp calculation.

For the reaction of H2 and CO2 on Cu surface,I want use ecp module for Cu with a basis set of lanl2dz to calculate dft energy.But my output file give me a error:

------------------------------------------------------------------------
dft energy failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
88: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation

For further details see manual section:

0:0:dft energy failed:: -1
(rank:0 hostname:gk1611 pid:12456):ARMCI DASSERT fail. ../../ga-5- 4/armci/src/common/armci.c:ARMCI_Error():208 cond:0
                                                                                                  8908,1        Bot


And here is my full input file:

memory 5500 mb
start 01
echo
charge 0
geometry noautosym noautoz nocenter
Cu                 0.00000000    2.95160200    8.34839300
Cu 2.55616300 2.95160200 8.34839300
Cu 1.27808100 5.16530400 8.34839300
Cu 5.11232500 2.95160200 8.34839300
Cu 3.83424400 5.16530400 8.34839300
Cu 2.55616300 7.37900600 8.34839300
Cu 6.39040700 5.16530400 8.34839300
Cu 5.11232500 7.37900600 8.34839300
Cu 3.83424400 9.59270800 8.34839300
Cu 0.00000000 1.47580100 10.43549000
Cu -1.27808100 3.68950300 10.43549000
Cu 2.55616300 1.47580100 10.43549000
Cu 1.27808100 3.68950300 10.43549000
Cu 0.00000000 5.90320500 10.43549000
Cu 5.11232500 1.47580100 10.43549000
Cu 3.83424400 3.68950300 10.43549000
Cu 2.55616300 5.90320500 10.43549000
Cu 1.27808100 8.11690700 10.43549000
Cu 6.39040700 3.68950300 10.43549000
Cu 5.11232500 5.90320500 10.43549000
Cu 3.83424400 8.11690700 10.43549000
Cu 2.55616300 10.33061000 10.43549000
Cu 7.66848800 5.90320500 10.43549000
Cu 6.39040700 8.11690700 10.43549000
Cu 5.11232500 10.33061000 10.43549000
Cu 0.00000000 0.00000000 12.52259000
Cu -1.27808100 2.21370200 12.52259000
Cu -2.55616300 4.42740400 12.52259000
Cu 2.55616300 0.00000000 12.52259000
Cu 1.27808100 2.21370200 6.26129400
Cu 1.27808100 2.21370200 12.52259000
Cu 0.00000000 4.42740400 12.52259000
Cu -1.27808100 6.64110600 12.52259000
Cu 5.11232500 0.00000000 12.52259000
Cu 3.83424400 2.21370200 6.26129400
Cu 3.83424400 2.21370200 12.52259000
Cu 2.55616300 4.42740400 6.26129400
Cu 2.55616300 4.42740400 12.52259000
Cu 1.27808100 6.64110600 12.52259000
Cu 0.00000000 8.85480700 12.52259000
Cu 6.39040700 2.21370200 12.52259000
Cu 5.11232500 4.42740400 6.26129400
Cu 5.11232500 4.42740400 12.52259000
Cu 3.83424400 6.64110600 6.26129400
Cu 3.83424400 6.64110600 12.52259000
Cu 2.55616300 8.85480700 12.52259000
Cu 1.27808100 11.06851000 12.52259000
Cu 7.66848800 4.42740400 12.52259000
Cu 6.39040700 6.64110600 6.26129400
Cu 6.39040700 6.64110600 12.52259000
Cu 5.11232500 8.85480700 6.26129400
Cu 5.11232500 8.85480700 12.52259000
Cu 3.83424400 11.06851000 12.52259000
Cu 8.94657000 6.64110600 12.52259000
Cu 7.66848800 8.85480700 12.52259000
Cu 6.39040700 11.06851000 12.52259000
C 3.25685784 5.61827856 13.60806605
O 2.68555622 4.49796833 13.65378265
O 3.82815947 6.73858879 13.56234945
H 3.44983138 5.91855784 16.22378346
H 3.25429262 5.36816551 16.08655050
end

basis
 C  library 6-31g**   file  /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
H library 6-31g** file /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
O library 6-31g** file /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
Cu library "LANL2DZ ECP" file /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
end

ecp
 Cu library "LANL2DZ ECP" file  /home-gk/users/nscc338_XYL/nwchem-6.6/src/basis/libraries/
end

dft
 xc m06-2x
mult 1
end

task dft energy


I would appreciate that if you can give me a hint.


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