organic Crystal optimization with plane waves
Just Got Here
2:34:31 AM PDT - Wed, Apr 18th 2012
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

Just Got Here
2:00:37 AM PDT - Thu, Apr 19th 2012
Hi Again
I have modified my input... and I have solved (I think) some problems. Now, my input is:

start compound1_1

title "Optimización estructura cristalina compuesto 1"


geometry
system crystal
lat_a 3.3652
lat_b 1.028
lat_c 8.36
alpha 90.0
beta 100.82
gamma 100.95
end
S 0.263 0.7173 0.3552
........
end


set includestress .true. # indica driver para optimizar la celdilla necesario con PW

nwpw
xc m06-2x
end
driver
end
task pspw optimize

Now I obtain the error in te last line.. but according with the manual this task is correct, no?
sorry, but i can't found the error.
I would so grateful if some helps me.
Besides, can I include the memory in the calc. I have 8gb availables per job. I can't understan how to do it from the manual, sorry.

Thanks in advance

Gregorio


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