[Pw_forum] how to obtained the eigndisplacement by eignvector in PWSCF
针叶 朱
coldwind1978 at yahoo.com.cn
Mon Jun 5 16:23:04 CEST 2006
Dear all user:
i have calculated the phonon of PbTiO3, and i have obtained eignvector of atom under each mode.
for example:
omega( 1) = -4.221301 [THz] = -140.808368 [cm-1]
( -0.092855 0.000000 -0.004178 0.000000 0.001020 0.000000 )
( -0.185613 0.000000 -0.008352 0.000000 0.002040 0.000000 )
( 0.598322 0.000000 0.026924 0.000000 -0.005371 0.000000 )
( 0.598322 0.000000 0.021990 0.000000 -0.006576 0.000000 )
( 0.488678 0.000000 0.026924 0.000000 -0.006576 0.000000 )
now i have kown the eigndisplacement |u> = M^(-1/2) | v>.
but i am confused with mass M. for example, for Pb atom in PbTiO3. how much is mass of Pb in equation above?
please grive me some construction!
Regards
zhuzhenye
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