If I remember correctly, *.dyn is generated by ph.x, and dynmat.mold is generated by a post process run of dynmat.x, where a correct is posed upon the ph.x result. Therefore it is expected that you have some slight difference between the infomation in *.dyn and dynmat.mold.
=================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== On 29 October 2015 at 10:53, [email protected] <[email protected]> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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