Cube format for non-orthogonal cells in plot.f90 #162
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non-orthogonal cells; tested for crystals and molecules (though improvements are certainly possible!); addition of new keyword wannier_plot_scale.
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Valerio, Thanks for this. Could you also document the new keyword in the user guide please. |
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Hi Jonathan, sorry for the late reply. There is no new keyword to add, but I should probably change the sentence in the user guide where it says that only orthogonal lattice vectors are allowed when using a Gaussian cube format.
… On 16 Jan 2018, at 21:46, Jonathan Yates ***@***.***> wrote:
Valerio, Thanks for this. Could you also document the new keyword in the user guide please.
Jonathan
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…n cube format can be adopted for systems with non-orthogonal lattice vectors, which can then be displayed with the Vesta visualisation program.
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It looks like there is a new input variable called wannier_plot_scale |
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Oops, sorry you are absolutely right!
… On 22 Jan 2018, at 11:30, Jonathan Yates ***@***.***> wrote:
It looks like there is a new input variable called wannier_plot_scale
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Previous changes to plot.f90 from Arash
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Changes made to generate cube files for non orthogonal unit cells