<div dir="ltr"><div><div>Dear QE community,<br><br></div>I wonder what is the unit of the displacement vector in dynamical matrix file? alat or angstrom or bohr?<br><br></div>For example:<br><br><br> Diagonalizing the dynamical matrix<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> **************************************************************************<br> freq ( 1) = -0.956730 [THz] = -31.913087 [cm-1]<br> ( 0.115902 0.000000 0.002522 0.000000 -0.140176 0.000000 ) <br> ( 0.115010 0.000000 -0.001300 0.000000 -0.143387 0.000000 ) <br> ( 0.120316 0.000000 0.002462 0.000000 -0.138188 0.000000 ) <br> ( 0.112394 0.000000 0.006450 0.000000 -0.141099 0.000000 ) <br> ( 0.111301 0.000000 0.008940 0.000000 -0.140496 0.000000 ) <br> ( 0.110455 0.000000 0.008362 0.000000 -0.143131 0.000000 ) <br> ( 0.097619 0.000000 0.003685 0.000000 -0.139548 0.000000 ) <br> ( 0.091781 0.000000 -0.007781 0.000000 -0.141305 0.000000 ) <br> ( 0.104443 0.000000 0.033958 0.000000 -0.137084 0.000000 ) <br> ( 0.116083 0.000000 -0.020317 0.000000 -0.155774 0.000000 ) <br> ( 0.081845 0.000000 -0.022484 0.000000 -0.143808 0.000000 ) <br> ( 0.097942 0.000000 -0.001669 0.000000 -0.142202 0.000000 ) <br> ( 0.114093 0.000000 0.013945 0.000000 -0.139561 0.000000 ) <br> ( 0.095345 0.000000 -0.001945 0.000000 -0.141314 0.000000 ) <br> ( 0.090852 0.000000 0.012081 0.000000 -0.132725 0.000000 ) <br> ( 0.101367 0.000000 0.005347 0.000000 -0.140528 0.000000 ) <br> ( 0.115902 0.000000 -0.002522 0.000000 -0.140176 0.000000 ) <br> ( 0.115010 0.000000 0.001300 0.000000 -0.143387 0.000000 ) <br> ( 0.120316 0.000000 -0.002462 0.000000 -0.138188 0.000000 ) <br> ( 0.112394 0.000000 -0.006450 0.000000 -0.141099 0.000000 ) <br> ( 0.111301 0.000000 -0.008940 0.000000 -0.140496 0.000000 ) <br> ( 0.110455 0.000000 -0.008362 0.000000 -0.143131 0.000000 ) <br> ( 0.097619 0.000000 -0.003685 0.000000 -0.139548 0.000000 ) <br> ( 0.091781 0.000000 0.007781 0.000000 -0.141305 0.000000 ) <br> ( 0.104443 0.000000 -0.033958 0.000000 -0.137084 0.000000 ) <br> ( 0.116083 0.000000 0.020317 0.000000 -0.155774 0.000000 ) <br> ( 0.081845 0.000000 0.022484 0.000000 -0.143808 0.000000 ) <br> ( 0.097942 0.000000 0.001669 0.000000 -0.142202 0.000000 ) <br> ( 0.114093 0.000000 -0.013945 0.000000 -0.139561 0.000000 ) <br> ( 0.095345 0.000000 0.001945 0.000000 -0.141314 0.000000 ) <br> ( 0.090852 0.000000 -0.012081 0.000000 -0.132725 0.000000 ) <br> ( 0.101367 0.000000 -0.005347 0.000000 -0.140528 0.000000 ) <br> freq ( 2) = -0.515362 [THz] = -17.190641 [cm-1]<br> ( 0.008218 0.000000 -0.175011 0.000000 0.008603 0.000000 ) <br> ( 0.011239 0.000000 -0.178298 0.000000 0.001699 0.000000 ) <br> ( 0.005030 0.000000 -0.181469 0.000000 0.016161 0.000000 ) <br> ( 0.003611 0.000000 -0.163241 0.000000 0.010295 0.000000 ) <br> ( 0.010946 0.000000 -0.175635 0.000000 -0.001957 0.000000 ) <br> ( 0.004021 0.000000 -0.182926 0.000000 -0.007971 0.000000 ) <br> ( 0.015080 0.000000 -0.172613 0.000000 -0.005741 0.000000 ) <br> ( 0.013415 0.000000 -0.168107 0.000000 -0.006272 0.000000 ) <br> ( -0.001272 0.000000 -0.189312 0.000000 -0.004600 0.000000 ) <br> ( 0.004372 0.000000 -0.182416 0.000000 -0.015596 0.000000 ) <br> ( 0.027469 0.000000 -0.146210 0.000000 -0.003962 0.000000 ) <br> ( -0.002980 0.000000 -0.191020 0.000000 -0.010276 0.000000 ) <br> ( 0.013963 0.000000 -0.173161 0.000000 -0.003224 0.000000 ) <br> ( 0.017688 0.000000 -0.170444 0.000000 -0.007271 0.000000 ) <br> ( 0.017067 0.000000 -0.175293 0.000000 -0.006617 0.000000 ) <br> ( -0.002767 0.000000 -0.187975 0.000000 -0.010721 0.000000 ) <br> ( -0.008218 0.000000 -0.175011 0.000000 -0.008603 0.000000 ) <br> ( -0.011239 0.000000 -0.178298 0.000000 -0.001699 0.000000 ) <br> ( -0.005030 0.000000 -0.181469 0.000000 -0.016161 0.000000 ) <br> ( -0.003611 0.000000 -0.163241 0.000000 -0.010295 0.000000 ) <br> ( -0.010946 0.000000 -0.175635 0.000000 0.001957 0.000000 ) <br> ( -0.004021 0.000000 -0.182926 0.000000 0.007971 0.000000 ) <br> ( -0.015080 0.000000 -0.172613 0.000000 0.005741 0.000000 ) <br> ( -0.013415 0.000000 -0.168107 0.000000 0.006272 0.000000 ) <br> ( 0.001272 0.000000 -0.189312 0.000000 0.004600 0.000000 ) <br> ( -0.004372 0.000000 -0.182416 0.000000 0.015596 0.000000 ) <br> ( -0.027469 0.000000 -0.146210 0.000000 0.003962 0.000000 ) <br> ( 0.002980 0.000000 -0.191020 0.000000 0.010276 0.000000 ) <br> ( -0.013963 0.000000 -0.173161 0.000000 0.003224 0.000000 ) <br> ( -0.017688 0.000000 -0.170444 0.000000 0.007271 0.000000 ) <br> ( -0.017067 0.000000 -0.175293 0.000000 0.006617 0.000000 ) <br> ( 0.002767 0.000000 -0.187975 0.000000 0.010721 0.000000 ) <br clear="all"><div><div><div><br><br></div><div>Thank you very much!<br></div><div><br>Yin<br></div><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><font size="2"><hr style="width:210px;min-height:1px" align="left" color="#b5c4df" size="1">
</font><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Dr. Yin Li </span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Department of Biophysics,Medical School, University of Pecs,</span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">No.12 Szigeti Street, Pecs, H-7624, HUNGARY</span><br style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px"><span style="color:rgb(0,0,0);font-family:verdana;font-size:15px;line-height:22px">Phone: +36-72-535271/36271</span><font size="2"><br></font></div></div></div></div></div></div></div>
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