| 2:34:31 AM PDT - Wed, Apr 18th 2012 |
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Hi all
I am new NWCHEM user. I'm trying to optimize a crystal structure (from experimental data). After reading several posts at the forum, I have noted that periodic calculation are only posibble using plane waves. I have prepared an input to do it (see below), but I have problems with the selection of the functinal. Can I use functionals such us b3lyp, m06-2x, etc to optimize with plane waves? What functionals can I use? It is a crystal of organic molecule.
Can some tell me if there is some problem in my input? or something (task, block) is missing?
Thanks in advance
Gregorio
start compound1_1
geometry units angstrom
system crystal
lat_a 3.3652
lat_b 1.028
lat_c 8.36
alpha 90.0
beta 100.82
gamma 100.95
end
C 0.2863 0.7173 0.3552
.......
end
set includestress .true.
nwpw
simulation_Cell
Boundary_conditions periodic
xc b3lyp ???????
end
task pspw optimize
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