All posts by Gmattei (4)

topic: How to Use remove_phase Keyword in TOPAS 6  in the forum: Forums topas
Gmattei #1
Member since Jun 2018 · 4 posts
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Hi Alan,

I just did a test run using the remove-phase.inp file and adding
continue_after_convergence to my own input file. It worked exactly as described.

As always thank you for the help!
-Gerry
topic: How to Use remove_phase Keyword in TOPAS 6  in the forum: Forums topas
Gmattei #2
Member since Jun 2018 · 4 posts
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Subject: How to Use remove_phase Keyword in TOPAS 6
Hi everyone,

I'm reading through the TOPAS 6 technical reference and I noticed there is syntax for removing phases during refinement, if their contributing weight percent is too low after convergence. This seems useful for batch processing of input files, since it avoids having to manually generate input files with different phases present/absent.

Syntax below:
"remove_phase = Get(weight_percent) < 10.0;: 0.0"

If inserted within an str phase, my understanding is that the phase will be removed if its weight percent is below the threshold, but I've tried refining an input file using two str phases where only one phase is actually present (Al fcc). The output file clearly indicates that the phase which is not present/should be removed is still contributing a small, residual wt percent to the calculated pattern (~0.91 %).

I'm curious if the remove_phase keyword is working as intended and what a successful phase removal should look like, in terms of the generated output file. Will (for example) the scale factor be fixed to a value of 0?

Cheers,
-Gerry
topic: Terminating a Refinement Based on Specified Condition:  in the forum: Forums topas
Gmattei #3
Member since Jun 2018 · 4 posts
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In reply to post ID 1750
Hi Alan,

I just tested out the modified input file and it worked perfectly, thanks again for the help!

-Gerry
topic: Terminating a Refinement Based on Specified Condition:  in the forum: Forums topas
Gmattei #4
Member since Jun 2018 · 4 posts
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Subject: Terminating a Refinement Based on Specified Condition:
Just a quick question:

I'm currently using TOPAS 6 Academic, and I'd like to get a sense for how much continue_after_convergence impacts the final output Rwp value for a number of different structural models.

When using continue_after_convergence, I can specify the maximum number of iterations after which TOPAS should terminate the refinement. But alternatively, I'd like to specify the maximum number of cycles as the conditional, since each structural model may require a different number of iterations per cycle. I'd like to see how the Rwp for each structural model responds to an equivalent number of cycles.

Looking through the manual, I haven't been able to find a keyword to terminate the refinement process using the total number of cycles as the conditional instead of the iteration. I've also tested keywords (Ex: stop_when), but this only seems to end the current cycle.

In short: is there a simple way to designate a keyword specifying the maximum number of cycles for TOPAS to perform when using continue after convergence?

Thanks for the help,
-Gerry
This post was edited on 2018-06-08, 21:13 by Gmattei.
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