Dear Xiaochuan,
Thank you very much for your kind help!
Yes. I could find the information in dynmat.mold file as well. But the values
in dynamic matrix file and dynamt.mold are different. Is this discrepancy
caused by the different units employed by these two files? What is the unit of
displacement unit in dynamic matrix file?Hartree/Angstrom?
Does "0.000000" which is nearby each displacement value mean this atom in this
direction is not constrained?
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
omega( 1) = -2.312626 [THz] = -77.140906 [cm-1]
( -0.011802 0.000000 -0.026186 0.000000 0.140174 0.000000 )
( 0.012060 0.000000 -0.043731 0.000000 0.139686 0.000000 )
( 0.053284 0.000000 -0.004289 0.000000 0.016763 0.000000 )
Best Regards,
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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