DFT optimization error for dimers and Platonic solid

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Hi everyone.

I try optimize bond for dimers and Platonic solid such as: Cu2, Cu4, Cu8, Cu12 and Cu20 (for silver and gold same)
example input file:
echo

scratch_dir /media/science/tmp
permanent_dir /media/science/nwchem-data/

start molecule-cu2

title "Cu2"

charge 0

geometry units angstroms print xyz autosym
  Cu       0.0        0.0        0.0
  Cu       1.0        0.0        0.0
end

driver
   maxiter 1000
end

basis
  * library "LANL2TZ"
end

dft
  xc b3lyp
  mult 1
  iterations 5000
end

task dft optimize


For copper dimer I have got value 3.25816. In Constants of diatomic molecules I have found the value over 2.3.

For silver dimer value = 1.85677

For aurum dimer I have got:

Last System Error Message from Task 0:: Inappropriate ioctl for device
MA_verify_allocator_stuff: starting scan ...
stack block 'mo occ', handle 12, address 0x1d049540:
...


For Cu4, Ag4 and Au4 error to.

What i do wrong?

With best wishes.
Shmakov I. A.
Edited On 7:46:23 AM PST - Fri, Jan 21st 2011 by Shmakov I. A.


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