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add deposition#1603

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brucefan1983 merged 15 commits into
brucefan1983:masterfrom
tang070205:20260512-deposition
Jul 21, 2026
Merged

add deposition#1603
brucefan1983 merged 15 commits into
brucefan1983:masterfrom
tang070205:20260512-deposition

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@tang070205

@tang070205 tang070205 commented Jul 9, 2026

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Summary
Feature for Add deposit atoms

Modification
using method1:
deposit <interval> <direction> <height_min> [height_max] atom <type1> <num1> <velocity1> [<type2> num2> <velocity2>...]

using method2:
deposit <interval> <direction> <height_min> [height_max] file <file_name>
<file_name> contains only seven columns with the following values: <type> <x> <y> <z> <vx> <vy> <vz>
The direction of this model can be set to -1, which means that the atomic position and velocity are added entirely based on the information in the file; otherwise, the corresponding directional coordinates will be overwritten according to the settings, while the velocity will still follow the values in the file.

The contents of run.in will be reused in a loop.
If you're going to perform a deposition, it's best to have only one ensemble and run.

example:
IMG_20260710_163636.png

This specifies that deposition every 10000 steps, add five atoms with potential file index 0 within the 60–70 Å range in the z-direction, the magnitude of the velocity is 0.5 Å/fs, in the negative z-direction.

image

This means that deposition occurs every 2,000 steps using the atomic information in the file, but the z-coordinate is overwritten to 60.

@tang070205 tang070205 changed the title 20260512 deposition add deposition Jul 9, 2026
@brucefan1983
brucefan1983 marked this pull request as ready for review July 21, 2026 03:44
@brucefan1983
brucefan1983 merged commit 2f4a074 into brucefan1983:master Jul 21, 2026
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2 participants