PSPW input for geometry optimization


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Hello! I have my input file for PSPW listed below. I am trying to optimize PdNi clusters and I want to be sure that the input has sufficient parameters to run a pspw geometry optimization or do I need more parameters. The input runs fine but is this all I need for optimization?

Also, I am not sure if planewave method is the best method for optimization of transition metal clusters versus all atom quantum mechanical methods like DFT. What do you think and why?


title "Pd1Ni7 cluster"
start Pd1Ni7
permanent_dir /faculty/divi/shenna/test2
scratch_dir /faculty/divi/shenna/test2

echo

geometry autosym units angstrom
    Pd   -0.50580863     0.00327376     1.45738803
Ni -0.58479459 1.06222545 -0.79538776
Ni 1.11032339 1.38081366 -0.38024018
Ni -1.37063016 -1.18046086 -0.52131768
Ni -0.15235694 2.17631492 0.50728250
Ni -0.05513310 -2.08450576 0.19011781
Ni 0.24910136 -0.95992836 -1.15512535
Ni 1.44464346 -0.29715397 -0.04756802
end

ecce_print /faculty/divi/shenna/test2/ecce.out

nwpw
 simulation_cell
lattice_vectors
2.000000e+01 0.000000e+00 0.000000e+00
0.000000e+00 2.000000e+01 0.000000e+00
0.000000e+00 0.000000e+00 2.000000e+01
end
np_dimensions -1 -1
tolerances 1e-7 1e-7
end

driver
 maxiter 500
end

task pspw optimize


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