[Pw_forum] phonon eigenvector units
David Miller
davemeel at yahoo.com
Tue Jul 10 17:50:06 CEST 2012
Hello,
I have performed a phonon calculation using ph.x. During the scf calculation (prior to using ph.x), the ATOMIC_POSITIONS is in Bohr units. I am also using ibrav = 0 and an orthorhombic crystal system. After ph.x, I have used dynmat.x to apply asymmetric sum rule and get the new phonon eigenvalues and eigenvectors. The output of dynmat.x has the following format:
omega(12) = 1.305968 [THz] = 43.562397 [cm-1]
( -0.052340 0.000000 -0.021008 0.000000 0.002346 0.000000 )
( -0.003841 0.000000 -0.009204 0.000000 0.053835 0.000000 )
( 0.014655 0.000000 -0.015822 0.000000 0.085998 0.000000 )
( -0.013791 0.000000 -0.035434 0.000000 0.066956 0.000000 )
While the units of omega is evident, the unit of eigenvectors is not clear. I wonder what is the unit of eigenvectors ?
The atomic position have the following units:
ATOMIC_POSITIONS { alat | bohr | crystal | angstrom }
Do the phonon eigenvectors have the same units as atomic positions or they have one particular unit always ? If it is one particular unit then what it is ? I noticed that the dynamical matrix is written in cartesian axes (I assume it means in the units of alat).
Thanks,
David
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