Torbjörn Björkman

OK, I see what you mean. I'm not sure that's currently possible to do, but if it is possible, then the flag is --supercell-postvacuum-translation=[1,1,1] I think this might work, but I forget how I implemented it. It's not really meaningful to label your coordinates in the range 1 to 2 instead of from 0 to 1. May I ask the reason you want to do this? Just trying to understand what people need the program to do.

For a 2x2x2 supercell you want --supercell=[2,2,2] A 1,1,1 supercell is just the regular cell. A 1,1,1 translation vector will move you one whole unit cell, which is the same thing as not moving at all.

Quick answer: This request makes total sense. Please tell me which program you want supported and how you want the automated setting to work, and it is probably a quick job to implement it. More elaborate answer: There is in fact some support for this for some programs, for instance VASP and ... a couple of other programs? I forget. But it is not a generic feature. It would be possible to add, but it requires more in-depth knowledge of the individual electronic structure programs than I possess....

Lots of big important changes

OK, good to know what you are after, don't worry about the long post :-) This is not laid out as carefully as I would like in the cif2cell manual unfortunately. I've been meaning to fix this and also to implement some automatic way of generating surface slabs, but my time has been a scarce resource lately, unfortunately. I'll try to put my answer now in a form that I can incorporate in the manual later. The reference you sent actually discusses Miller indices, but it uses the real space graphical...

OK, good to know what you are after, don't worry about the long post :-) This is not laid out as carefully as I would like in the cif2cell manual unfortunately. I've been meaning to fix this and also to implement some automatic way of generating surface slabs, but my time has been a scarce resource lately, unfortunately. I'll try to put my answer now in a form that I can incorporate in the manual later. The reference you sent actually discusses Miller indices, but it uses the real space graphical...

OK, good to know what you are after, don't worry about the long post :-) This is not laid out as carefully as I would like in the cif2cell manual unfortunately. I've been meaning to fix this and also to implement some automatic way of generating surface slabs, but my time has been a scarce resource lately, unfortunately. I'll try to put my answer now in a form that I can incorporate in the manual later. The reference you sent actually discusses Miller indices, but it uses the real space graphical...

OK, good to know what you are after, don't worry about the long post :-) This is not laid out as carefully as I would like in the cif2cell manual unfortunately. I've been meaning to fix this and also to implement some automatic way of generating surface slabs, but my time has been a scarce resource lately, unfortunately. I'll try to put my answer now in a form that I can incorporate in the manual later. The reference you sent actually discusses Miller indices, but it uses the real space graphical...