From NWChem
Viewed 1551 times, With a total of 1 Posts
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Just Got Here
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Posts 2
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| 3:48:19 PM PDT - Thu, Mar 29th 2012 |
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Hi all,
I'm trying to do a pspw optimisation on my system, but it doesn't converge. When I did this with nosymm, it converged easily. Whenever I turned on the symmetry, it ended until the max. iteration number even I run it for a couple of days on parallel. I read many hints for dft optimisation problems, but I haven't seen any for pspw optimize.
I also wonder how much the simulation box size and cutoff are important when doing a pspw calculation. I'm sorry if this question sounds weird, but I'm totally new to Nwchem.
I'm sending my input. Any advice will be appreciated.
echo
title "optimize with pbe96"
scratch_dir /home/user/nwchemtest//sc
permanent_dir /home/user/nwchemtest/perm
start test_pspw
memory stack 1600 mb heap 800 mb global 1600 mb
geometry units angstrom noautoz print xyz
O 1.009000 -0.012000 -0.011000
N 2.380000 -0.008000 0.007000
C 2.861000 -0.704000 1.248000
H 2.460000 -0.161000 2.108000
H 3.954000 -0.692000 1.244000
H 2.473000 -1.726000 1.225000
C 2.893000 -0.728000 -1.207000
H 2.513000 -0.202000 -2.087000
H 2.507000 -1.750000 -1.173000
H 3.986000 -0.713000 -1.176000
C 2.872000 1.411000 0.000000
H 2.493000 1.887000 -0.909000
H 3.964000 1.393000 0.016000
H 2.468000 1.904000 0.888000
symmetry c3v
end
nwpw
simulation_cell
SC 15.0
end
xc pbe96
lmbfgs
cutoff 30.0
end
driver
clear
maxiter 100
end
task pspw optimize
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Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Clicked A Few Times
Threads 0
Posts 38
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| 6:54:14 PM PDT - Fri, Mar 30th 2012 |
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| The geometry being produced by your input is weird. You might want to comment out the symmetry option.
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