amplitude of vibration in frequency calculations
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jkawasaki
amplitude of vibration in frequency calculations
does VASP output the amplitude of vibration in frequency calculations (ie the maximum displacement of each atom during vibration)? I recognize that the amplitudes are given by the eigenvectors of the Hessian matrix, but these vectors are normalized and thus they only give the relative displacements of each atom in the system rather than the absolute displacements. Does VASP output the true displacements as well?
Last edited by jkawasaki on Mon Jun 18, 2007 1:35 pm, edited 1 time in total.
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admin
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amplitude of vibration in frequency calculations
no.
Last edited by admin on Wed Jun 20, 2007 11:09 am, edited 1 time in total.
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chenmy
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amplitude of vibration in frequency calculations
Do you mean eigenvectors that VASP provide to us is X= M^1/2*A?
A: the ion's real amplitude of mode
Thank you.
A: the ion's real amplitude of mode
Thank you.
Last edited by chenmy on Wed Nov 18, 2009 10:20 am, edited 1 time in total.