ABINIT Discussion Forums

Dear. all

Hello!
I try to optimize the cell. But I am not able to detect the errors in my configuration.
The symmetries of my space group is 33 (spgroup 33)

The ERROR occurs.

Subroutine Unknown:0:ERROR
Largest error (above) is so large (0.01) that either input atomic coordinates (xred)
are wrong or space group symmetry data is wrong.
Action : correct your input file.

So would you help me?
I put the input and the log.

Thanks.

If you know all the positions, you don't need to specify the spacegroup (spgroup), it will be automatically detected by abinit, and you can check it at the begin of the log file.
You also don't need to set angdeg to 90 90 90 as you specified the correct rprim.
Be careful to the value of acell, you set it to 1 1 1 Angstrom, thus abinit will scale rprim by 1.8 bohr which might not be what you want ?