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I am using i3wm on Arch and I want use Win as my mod key.

This does not work, because it seems that intern that the key combination Win+Shift gives the key SunPros - keycode 138 (keysym 0x1005ff70, SunProps). And other keys like Win+C are also mapped to XF86Copy and some other like that.

I still want to use the combination Win+Shift+Q (for instance), but for this I have to tell the computer, when it sees SunPros clicked, to understand it as Win+Shift.

As far as I know xmodmap can only swap keys with other keys.

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You need to set your mod key as the Win key in your i3 config file. There should be a line in your config file that looks like this:

set $mod Mod4

Mod4 is the Win key as listed here. Once that is done, you can bind keys by using

bindsym $mod+Q exec "some command"

Or

bindsym $mod+Shift+1 move container to workspace 1

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