SEARCH
TOOLBOX
LANGUAGES
Forum Menu

DFT optimization error for dimers and Platonic solid

From NWChem

Viewed 556 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 2
Posts 5
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 8:46:23 AM PST - Fri, Jan 21st 2011 by Shmakov I. A.


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC