pspw convergence problem

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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

  • Bylaska Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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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