Felix
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WarwickMicroscopy
Felix: Bloch wave method diffraction pattern simulation software
This is the set of compiler/module "magic" needed to compile and run Felx on the Warwick SCRTP machines, ordered ascending by date: - 010724 avon.warwick.ac.uk module load intel-compilers/2021.4.0 imkl impi/2021.4.0...
Running the SrTiO3_short sample simulation but setting IMaskFLAG=0 produces the following error. I thought this may be associated with refinement against data of a different shape and therefore set IRefineModeFLAG=S...
Limited documentation here: https://github.com/RudoRoemer/Felix/blob/master/README.txt suggests that IImageFLAG=0 ought to produce a "montage" output but it doesn't seem to any more, now I think it maybe does something to do with...
The following is quoting Richard Beanland from #114, I hope you don't mind me opening this as a new issue: " The ZOLZ/HOLZ issue is unclear at the moment to...
A Manual
Felix needs a full manual, explaining every inch of the code, how to setup the input files and how to interpret the output
Recently added a template for commit messages that I currently use in my local git repo: [3ab6876](https://github.com/RudoRoemer/Felix/commit/3ab68765c52741478111e5b90059166120e2b187) I find it has worked well to structure commit messages, it is there...
minutes of the meeting 09/07/2017: - list of posible things to do after the code cleanup has been done: [1] optimize structure for certain atom types only, e.g. Debye-Waller factor...
This line takes our high-quality example .bin file from Si and turns it into a .gif: convert -size 539x539 -depth 64 -define quantum:format=floating-point -define quantum:scale=65535.0 -endian lsb GRAY:F-WI-M-T01000-P00539-sampleoutput-highq.bin F-WI-M-T01000-P00539-sampleoutput-highq.gif The...
To achieve a speedup on the code at a small cost of accuracy we can adopt the perturbative approach from the Einstein absorption method. This means not including the absorption...
A further enhancement and possibly a necessary one for refinement is the inclusion of plasmon excitations in the simulations
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Felix: Bloch wave method diffraction pattern simulation software