There are some rounding errors in the positions of the atoms produced by
sgroup, which produce positions like 0.74999999, 0.25000001 (atom 7) or
0.50000001 and 0.49999999 (atom 8).
You must manually edit the struct file and correct the positions.
Sorry for the inconvenience.
On 10/20/2017 10:25 AM, mohamed mahdi wrote:
i m trying to performe a calculation for ErCo4.5Si0.5 , after making a
supercell and accepting the structer from wien2k : when running int
again I got this error
the .struct
ERROR: negative position in rstruc. Please report .
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