| 2:00:37 AM PDT - Thu, Apr 19th 2012 |
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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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