8:36:56 AM PDT - Tue, Mar 15th 2016 |
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Your problem is that you are combining input options for the plane wave code with the Gaussian basis set code. Your geometry is set up for a periodic calculation and you specify parameters for the plane wave code in the "nwpw" block. However, then you also specify parameters for the Gaussian basis set code with the "dft" block and specify Gaussian basis sets for your calculation with the "basis" block. And you invoke the Gaussian basis set code with the directive "task dft".
If you want to do a periodic calculation, then you don't need the "dft" and "basis" blocks in your input and you need to invoke the plane wave code with the appropriate task directive (e.g. task pspw). See also http://nwchemgit.github.io/index.php/Release66:Plane-Wave_Density_Functional_Theory#Mulliken... for how to calculate Mulliken charges in the plane wave code.
If you want to use Gaussian basis sets, then you cannot specify periodic boundary conditions for your geometry, i.e. remove the "system" block within the "geometry" block.
An additional note, two of the hydrogen atoms in your geometry input have coordinates like
H -0.**************.123615384615 0.099692307692
you will want to fix that before running your calculation.
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