[Pw_forum] 答复: Problem in ph.x (Wrong classes for C_3v)

[Andrea Dal Corso]

This problem is almost invariably due to the use of single precision in
the number of digits of the atomic positions (see 1/3 2/3 below).
To continue the calculation you can disable the symmetry analysis of the
modes by using
search_sym=.FALSE.
in the ph.x input, or increase the number of digits in the atomic
positions.

HTH,

Andrea


On Wed, 2017-08-30 at 09:24 +0000, LEUNG Clarence wrote:
>   Cu   0.6666666073d0   0.3333333142d0   0.5000204705d0
>   Br   0.3333333927d0   0.6666666858d0   0.4999795295d0
> 
> 
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
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