From NWChem
Viewed 313 times, With a total of 0 Posts

Just Got Here
Threads 3
Posts 3


11:17:02 PM PDT  Thu, Jul 7th 2016 

Dear user,
I'm trying to calculate single point energy of cluster system which has 100 atoms.
This system need to do pbc environment but I'd like to calculate one unitcell of it without pbc and thus the structure is very far from optimized structure.
When the calculation begin, the odd part is, only input.db file is came out and no other files occurred.
Also, output file shows no progress after "Time prior to 1st pass: " sentence.
Does anyone know how to handle this problem?
here is my input file
title
echo
memory 1900 mb
geometry noautoz units angstroms
symmetry group c1
symbol x y z coordinate
end
basis spherical
Si library 6311++G(2d,2p)
C library 6311++G(2d,2p)
O library 6311++G(2d,2p)
F library 6311++G(2d,2p)
H library 6311++G(2d,2p)
end
dft
vectors input hcore
mult 2
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 energy 1.000000E04
convergence density 1.000000E04
iterations 500
mulliken
end
task dft energy
Thank you in advance.



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