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Official Repository of the Optados code
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Added xmgrace output for pdos calculation similar to dos calculations #58

Open Inker2401 opened 3 months ago

Inker2401 commented 3 months ago

A fairly self-contained routine to OptaDOS to write a PDOS batch file to be plotted by xmgrace similar to a DOS. Tested to work in both series and parallel

This is mainly meant for convenience instead of designing the prettiest plots for publication. The main concern is that on top of the 15 colours we have for xmgrace, 'white' is also a colour used (bit of a problem for a white background). Defining additional colours and/or avoiding setting the colour to white may be useful...

In addition, the labelling may not be entirely correct when using hand-selected projectors. This is because all the labels for the projector (symbol, species, species_num and angular momentum) are written to the label even when some are superfluous. Labelling is fine if using species, species_ang or sites for pdos keyword.

Bookkeeping for it is a bit of a pain so it's easier to adjust the plot by hand...

BaTiO3 pdos (species - spin polarised)

BaTiO3 pdos species ang

ajm143 commented 1 month ago

@Inker2401 Apologies for taking so long to look at this. I'm on it now. AJM.