am I right that the tshift input variable now controls not only shifting to put nearest atom to the origin but also a shift to put the inversion center to the origin? Shouldn't then the description of that input block be corrected? I was a bit puzzled by it.
Best regards,
Alexey.
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The description should be changed. Setting 'tshift=.false.' will freeze the atomic positions to those in the input file. If 'tshift=.true.' then the code may shift the basis to either the inversion center or to the first atom of species with the fewest atoms.
Cheers,
Kay.
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
Dear colleagues,
am I right that the tshift input variable now controls not only shifting to put nearest atom to the origin but also a shift to put the inversion center to the origin? Shouldn't then the description of that input block be corrected? I was a bit puzzled by it.
Best regards,
Alexey.
Hi Alexey,
The description should be changed. Setting 'tshift=.false.' will freeze the atomic positions to those in the input file. If 'tshift=.true.' then the code may shift the basis to either the inversion center or to the first atom of species with the fewest atoms.
Cheers,
Kay.