Re: [Wien] Querry in a resultant structure

2017-10-23 Thread pieper
I don't know what your question is, but hope that a comment might help. Apparently you did not change size and shape of the unit cell (using a 1*1*1 supercell), so the lattice constants and angles are the same. However, you told sgroup that there is not one type of Ni in the unit cell but

Re: [Wien] negative position in rstruc. Please report .

2017-10-23 Thread Peter Blaha
There are some rounding errors in the positions of the atoms produced by sgroup, which produce positions like 0.7499, 0.2501 (atom 7) or 0.5001 and 0.4999 (atom 8). You must manually edit the struct file and correct the positions. Sorry for the inconvenience. On 10/20/2017