The case.struct that is pasted hereafter leads to a 'negative position
in rstruc. Please report.' error. There is indeed a slightly negative
value (-7e-7) generated by atom Si7 in case.outputs.
'x patchsymm' leads to very small numbers (1e-15 to 1e-16), which -- if
I interpret that output
FYI, probably you have to slightly adjust the atomic position of Si8
(not 7).
You might know a better correction for the position, but it seems to
pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
(last 4 changed to 3).
On 4/3/2013 4:46 AM, Stefaan Cottenier wrote:
FYI, probably you have to slightly adjust the atomic position of Si8
(not 7).
You might know a better correction for the position, but it seems to
pass 'x symmetry' after slightly changing z=0.06274433 to z=0.06274333
(last 4 changed to 3).
If that works, it's probably just by chance. Si8 is
For the moment, adjusting the threshold should be fine.
There seems nothing wrong in the input (struct file) and the original
positions are valid positions.
I'll look into some more details in the code.
Am 03.04.2013 22:01, schrieb Stefaan Cottenier:
FYI, probably you have to slightly
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