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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