[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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