[Pw_forum] What is the displacement unit in dynamical matrix file?

[yin li]

Dear QE community,

I wonder what is the unit of the displacement vector in dynamical matrix
file? alat or angstrom or bohr?

For example:


     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     freq (    1) =      -0.956730 [THz] =     -31.913087 [cm-1]
 (  0.115902  0.000000  0.002522  0.000000 -0.140176  0.000000 )
 (  0.115010  0.000000 -0.001300  0.000000 -0.143387  0.000000 )
 (  0.120316  0.000000  0.002462  0.000000 -0.138188  0.000000 )
 (  0.112394  0.000000  0.006450  0.000000 -0.141099  0.000000 )
 (  0.111301  0.000000  0.008940  0.000000 -0.140496  0.000000 )
 (  0.110455  0.000000  0.008362  0.000000 -0.143131  0.000000 )
 (  0.097619  0.000000  0.003685  0.000000 -0.139548  0.000000 )
 (  0.091781  0.000000 -0.007781  0.000000 -0.141305  0.000000 )
 (  0.104443  0.000000  0.033958  0.000000 -0.137084  0.000000 )
 (  0.116083  0.000000 -0.020317  0.000000 -0.155774  0.000000 )
 (  0.081845  0.000000 -0.022484  0.000000 -0.143808  0.000000 )
 (  0.097942  0.000000 -0.001669  0.000000 -0.142202  0.000000 )
 (  0.114093  0.000000  0.013945  0.000000 -0.139561  0.000000 )
 (  0.095345  0.000000 -0.001945  0.000000 -0.141314  0.000000 )
 (  0.090852  0.000000  0.012081  0.000000 -0.132725  0.000000 )
 (  0.101367  0.000000  0.005347  0.000000 -0.140528  0.000000 )
 (  0.115902  0.000000 -0.002522  0.000000 -0.140176  0.000000 )
 (  0.115010  0.000000  0.001300  0.000000 -0.143387  0.000000 )
 (  0.120316  0.000000 -0.002462  0.000000 -0.138188  0.000000 )
 (  0.112394  0.000000 -0.006450  0.000000 -0.141099  0.000000 )
 (  0.111301  0.000000 -0.008940  0.000000 -0.140496  0.000000 )
 (  0.110455  0.000000 -0.008362  0.000000 -0.143131  0.000000 )
 (  0.097619  0.000000 -0.003685  0.000000 -0.139548  0.000000 )
 (  0.091781  0.000000  0.007781  0.000000 -0.141305  0.000000 )
 (  0.104443  0.000000 -0.033958  0.000000 -0.137084  0.000000 )
 (  0.116083  0.000000  0.020317  0.000000 -0.155774  0.000000 )
 (  0.081845  0.000000  0.022484  0.000000 -0.143808  0.000000 )
 (  0.097942  0.000000  0.001669  0.000000 -0.142202  0.000000 )
 (  0.114093  0.000000 -0.013945  0.000000 -0.139561  0.000000 )
 (  0.095345  0.000000  0.001945  0.000000 -0.141314  0.000000 )
 (  0.090852  0.000000 -0.012081  0.000000 -0.132725  0.000000 )
 (  0.101367  0.000000 -0.005347  0.000000 -0.140528  0.000000 )
     freq (    2) =      -0.515362 [THz] =     -17.190641 [cm-1]
 (  0.008218  0.000000 -0.175011  0.000000  0.008603  0.000000 )
 (  0.011239  0.000000 -0.178298  0.000000  0.001699  0.000000 )
 (  0.005030  0.000000 -0.181469  0.000000  0.016161  0.000000 )
 (  0.003611  0.000000 -0.163241  0.000000  0.010295  0.000000 )
 (  0.010946  0.000000 -0.175635  0.000000 -0.001957  0.000000 )
 (  0.004021  0.000000 -0.182926  0.000000 -0.007971  0.000000 )
 (  0.015080  0.000000 -0.172613  0.000000 -0.005741  0.000000 )
 (  0.013415  0.000000 -0.168107  0.000000 -0.006272  0.000000 )
 ( -0.001272  0.000000 -0.189312  0.000000 -0.004600  0.000000 )
 (  0.004372  0.000000 -0.182416  0.000000 -0.015596  0.000000 )
 (  0.027469  0.000000 -0.146210  0.000000 -0.003962  0.000000 )
 ( -0.002980  0.000000 -0.191020  0.000000 -0.010276  0.000000 )
 (  0.013963  0.000000 -0.173161  0.000000 -0.003224  0.000000 )
 (  0.017688  0.000000 -0.170444  0.000000 -0.007271  0.000000 )
 (  0.017067  0.000000 -0.175293  0.000000 -0.006617  0.000000 )
 ( -0.002767  0.000000 -0.187975  0.000000 -0.010721  0.000000 )
 ( -0.008218  0.000000 -0.175011  0.000000 -0.008603  0.000000 )
 ( -0.011239  0.000000 -0.178298  0.000000 -0.001699  0.000000 )
 ( -0.005030  0.000000 -0.181469  0.000000 -0.016161  0.000000 )
 ( -0.003611  0.000000 -0.163241  0.000000 -0.010295  0.000000 )
 ( -0.010946  0.000000 -0.175635  0.000000  0.001957  0.000000 )
 ( -0.004021  0.000000 -0.182926  0.000000  0.007971  0.000000 )
 ( -0.015080  0.000000 -0.172613  0.000000  0.005741  0.000000 )
 ( -0.013415  0.000000 -0.168107  0.000000  0.006272  0.000000 )
 (  0.001272  0.000000 -0.189312  0.000000  0.004600  0.000000 )
 ( -0.004372  0.000000 -0.182416  0.000000  0.015596  0.000000 )
 ( -0.027469  0.000000 -0.146210  0.000000  0.003962  0.000000 )
 (  0.002980  0.000000 -0.191020  0.000000  0.010276  0.000000 )
 ( -0.013963  0.000000 -0.173161  0.000000  0.003224  0.000000 )
 ( -0.017688  0.000000 -0.170444  0.000000  0.007271  0.000000 )
 ( -0.017067  0.000000 -0.175293  0.000000  0.006617  0.000000 )
 (  0.002767  0.000000 -0.187975  0.000000  0.010721  0.000000 )


Thank you very much!

Yin
------------------------------
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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