Feature Request

[pjf295]

I would like to increase the number of energy points calculated in a run. The current number seems to be fixed to 86 points. I have done a quick search of the dimensioning module, but I didn't see any arrays that are of this size that I could modify. Can anyone point out how to increase the number of points calculated (the XANES card just changes the point spacing leaving the total number of points unchanged)? Thanks.

[times-software]

Hi Paul, If you use the EGRID card it allows for more control over the grid, and more points. I usually use something like the following: EGRID e_grid -10 10 0.1 k_grid last 6.0 0.05 This gives a single grid with two types: regular in energy from -10 eV to 10 eV with steps 0.1, and then steps regular in k from the last point in the e_grid to 6.0 inverse angstroms in steps of 0.05 inverse angstroms.

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On Sun, Jun 5, 2022 at 4:30 PM Paul Fons ***@***.***> wrote: I would like to increase the number of energy points calculated in a run. The current number seems to be fixed to 86 points. I have done a quick search of the dimensioning module, but I didn't see any arrays that are of this size that I could modify. Can anyone point out how to increase the number of points calculated (the XANES card just changes the point spacing leaving the total number of points unchanged)? Thanks. — Reply to this email directly, view it on GitHub <#16>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AQ7465HRBGFA5N4GLH3D46DVNU2B5ANCNFSM5X5YTHUQ> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>