Number of harmonic IFCs #155
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Dear Dr. Tadano, With the suggest mode of alm, I'm getting the same number of displacement patterns in the harmonic approximation, regardless of the cutoff. When I decrease the cutoff, the number of free harmonic IFCs decreases as well (as it should), but the number of displacement patterns remains the same. Is this a normal thing to happen? Thanks in advance, |
Answered by
ttadano
Sep 18, 2023
Replies: 1 comment 1 reply
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Yes, it is quite normal. For the harmonic force constants, the number of displacement patterns does not increase when the cutoff radius is increased. |
1 reply
Answer selected by
RicardoCecconello
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Yes, it is quite normal. For the harmonic force constants, the number of displacement patterns does not increase when the cutoff radius is increased.