<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">Hi,</font></span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">Recently,I calculate raman using the pseudopotential converted from abinit.com.The phonon which I tested is similiar with using US-PP.</font></span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">and the phonon frequency of ZnO at gamma point(cm-1):</font></span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"></span><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"> </span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="FONT-FAMILY: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US"><font size="4">98.2,260.5,389.8,407.3,438.7,555.6</font></span></span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="FONT-FAMILY: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US"><font size="4"></font></span></span> </div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="FONT-FAMILY: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US"><font size="4">The Raman Intensity is follow:</font></span></span></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="FONT-FAMILY: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: EN-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA" lang="EN-US"><font size="4"></font></span></span> </div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"></span> </div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"></span><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="4" face="宋体">#<span style="mso-spacerun: yes"> </span>mode<span style="mso-spacerun: yes"> </span>[cm-1]<span style="mso-spacerun: yes"> </span>[THz]<span style="mso-spacerun: yes"> </span>IR<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>Raman<span style="mso-spacerun: yes"> </span>depol<br>
<span style="mso-spacerun: yes"> </span>1<span style="mso-spacerun: yes"> </span>0.00<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>948.1738<span style="mso-spacerun: yes"> </span>0.0915<br>
<span style="mso-spacerun: yes"> </span>2<span style="mso-spacerun: yes"> </span>0.00<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>458.1870<span style="mso-spacerun: yes"> </span>0.7494<br>
<span style="mso-spacerun: yes"> </span>3<span style="mso-spacerun: yes"> </span>0.00<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>458.7942<span style="mso-spacerun: yes"> </span>0.7467<br>
<span style="mso-spacerun: yes"> </span>4<span style="mso-spacerun: yes"> </span>103.07<span style="mso-spacerun: yes"> </span>3.0901<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>48273.1493<span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>5<span style="mso-spacerun: yes"> </span>103.07<span style="mso-spacerun: yes"> </span>3.0901<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>48273.1493<span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>6<span style="mso-spacerun: yes"> </span>245.38<span style="mso-spacerun: yes"> </span>7.3564<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.7422<br>
<span style="mso-spacerun: yes"> </span>7<span style="mso-spacerun: yes"> </span>398.89<span style="mso-spacerun: yes"> </span>11.9584<span style="mso-spacerun: yes"> </span>27.8734<span style="mso-spacerun: yes"> </span>65515.9354<span style="mso-spacerun: yes"> </span>0.2194<br>
<span style="mso-spacerun: yes"> </span>8<span style="mso-spacerun: yes"> </span>407.61<span style="mso-spacerun: yes"> </span>12.2199<span style="mso-spacerun: yes"> </span>91.7357<span style="mso-spacerun: yes"> </span>318320.9101<span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>9<span style="mso-spacerun: yes"> </span>407.61<span style="mso-spacerun: yes"> </span>12.2199<span style="mso-spacerun: yes"> </span>91.7357<span style="mso-spacerun: yes"> </span>318320.9101<span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>10<span style="mso-spacerun: yes"> </span>456.47<span style="mso-spacerun: yes"> </span>13.6846<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>581667.8712<span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>11<span style="mso-spacerun: yes"> </span>456.47<span style="mso-spacerun: yes"> </span>13.6846<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>581667.8712<span style="mso-spacerun: yes"> </span>0.7500<br>
<span style="mso-spacerun: yes"> </span>12<span style="mso-spacerun: yes"> </span>591.18<span style="mso-spacerun: yes"> </span>17.7231<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.0000<span style="mso-spacerun: yes"> </span>0.7444</font></span></div>
<p><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"> </span></p>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">the max value is 581667,I don't know if it is right.</div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">My input is:</div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">1.pw.x</div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3"><font face="宋体">&CONTROL<br><span style="mso-spacerun: yes"> </span>calculation = 'scf' ,<br>
<span style="mso-spacerun: yes"> </span>restart_mode = 'from_scratch' ,<br><span style="mso-spacerun: yes"> </span>outdir = '/home/lucking-pine/ZnO/915-IR' ,<br><span style="mso-spacerun: yes"> </span>pseudo_dir = '/home/lucking-pine/pseudopotential' ,<br>
<span style="mso-spacerun: yes"> </span>prefix = 'ZnO' ,<br><span style="mso-spacerun: yes"> </span>etot_conv_thr = 1.0D-6 ,<br><span style="mso-spacerun: yes"> </span>forc_conv_thr = 1.0D-5 ,<br>
<span style="mso-spacerun: yes"> </span>tstress = .true. ,<br><span style="mso-spacerun: yes"> </span>tprnfor = .true. ,<br><span style="mso-spacerun: yes"> </span>/<br><span style="mso-spacerun: yes"> </span>&SYSTEM<br>
<span style="mso-spacerun: yes"> </span>ibrav = 4,<br><span style="mso-spacerun: yes"> </span>celldm(1) = 6.026,<br><span style="mso-spacerun: yes"> </span>celldm(3) = 1.613,<br>
<span style="mso-spacerun: yes"> </span>nat = 4,<br><span style="mso-spacerun: yes"> </span>ntyp = 2,<br><span style="mso-spacerun: yes"> </span>ecutwfc = 47 ,<br>
<span style="mso-spacerun: yes"> </span>ecutrho = 380 ,<br><span style="mso-spacerun: yes"> </span>/<br><span style="mso-spacerun: yes"> </span>&ELECTRONS<br><span style="mso-spacerun: yes"> </span>conv_thr = 1.0d-12 ,<br>
<span style="mso-spacerun: yes"> </span>mixing_mode = 'plain' ,<br><span style="mso-spacerun: yes"> </span>mixing_beta = 0.6 ,<br><span style="mso-spacerun: yes"> </span>diagonalization = 'david' ,<br>
<span style="mso-spacerun: yes"> </span>/<br>ATOMIC_SPECIES<br><span style="mso-spacerun: yes"> </span>Zn<span style="mso-spacerun: yes"> </span>65.40900<span style="mso-spacerun: yes"> </span>30-Zn.LDA.fhi.UPF <br><span style="mso-spacerun: yes"> </span></font></font></span><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: IT" lang="IT"><font size="3" face="宋体">O<span style="mso-spacerun: yes"> </span>15.99940<span style="mso-spacerun: yes"> </span>08-O.LDA.fhi.UPF <br>
</font></span><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">ATOMIC_POSITIONS crystal <br><span style="mso-spacerun: yes"> </span>Zn<span style="mso-spacerun: yes"> </span>0.333333333<span style="mso-spacerun: yes"> </span>0.666666667 <span style="mso-spacerun: yes"> </span>0.000000000<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0 <br>
<span style="mso-spacerun: yes"> </span>Zn<span style="mso-spacerun: yes"> </span>0.666666667<span style="mso-spacerun: yes"> </span>0.333333333<span style="mso-spacerun: yes"> </span>0.500000000<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0 <br>
<span style="mso-spacerun: yes"> </span>O<span style="mso-spacerun: yes"> </span>0.333333333<span style="mso-spacerun: yes"> </span>0.666666667<span style="mso-spacerun: yes"> </span>0.379000000<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0 <br>
<span style="mso-spacerun: yes"> </span>O<span style="mso-spacerun: yes"> </span>0.666666667<span style="mso-spacerun: yes"> </span>0.333333333<span style="mso-spacerun: yes"> </span>0.879000000<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0<span style="mso-spacerun: yes"> </span>0 <br>
K_POINTS automatic <br><span style="mso-spacerun: yes"> </span>4 4 4<span style="mso-spacerun: yes"> </span>0 0 0</font></span></p></div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><br> </div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">2.ph.x</div>
<div style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText">
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">phonons of ZnO<span style="mso-spacerun: yes"> </span><br>
<span style="mso-spacerun: yes"> </span>&INPUTPH<br><span style="mso-spacerun: yes"> </span>outdir = '/home/lucking-pine/ZnO/915-IR' ,<br><span style="mso-spacerun: yes"> </span>prefix = 'ZnO' ,<br>
<span style="mso-spacerun: yes"> </span>fildyn = 'ZnO_IR.dyn' ,<br><span style="mso-spacerun: yes"> </span>fildrho = 'ZnO_IR.drho' ,<br><span style="mso-spacerun: yes"> </span>ldisp = .false.,<br>
<span style="mso-spacerun: yes"> </span>trans = .true.,<br><span style="mso-spacerun: yes"> </span>epsil = .true.,<br><span style="mso-spacerun: yes"> </span>elph = .false.,<br>
<span style="mso-spacerun: yes"> </span>fpol = .false. ,<br><span style="mso-spacerun: yes"> </span>elop = .true.,<br><span style="mso-spacerun: yes"> </span><span style="mso-spacerun: yes"> </span>lraman = .true.,<br>
<span style="mso-spacerun: yes"> </span>recover = .false. ,<br><span style="mso-spacerun: yes"> </span>amass(1) = 65.4090,<br><span style="mso-spacerun: yes"> </span>amass(2) = 15.9994,<br>
<span style="mso-spacerun: yes"> </span>tr2_ph = 1.0d-12 ,<br><span style="mso-spacerun: yes"> </span>/<br>0 0 0</font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体"></font></span> </p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体"></font></span> </p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">3.dynamat.x</font></span></p><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3"><font face="宋体">&input</font></font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3"><font face="宋体">fildyn='ZnO_IR.dyn',</font></font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3"><font face="宋体">asr='crystal',</font></font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3"><font face="宋体">filout='ZnO_raman.out'</font></font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: IT" lang="IT"><font size="3"><font face="宋体">filmol='ZnO_raman.mold'</font></font></span></p>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体; mso-ansi-language: IT" lang="IT"><font size="3" face="宋体">filxsf='ZnO_raman.axsf'<br></font></span><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体">/</font></span></p>
<span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><font size="3" face="宋体"></font></span></span></div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">Best</span></span></div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">Regards</span></span></div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"></span></span> </div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">Yun Song,Kang</span></span></div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">Physics Department of Inner Mongolia University</span></span></div>
<div><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US"><span style="mso-hansi-font-family: 宋体; mso-bidi-font-family: 宋体" lang="EN-US">P.R.China.<br></span></span></div>
<p style="MARGIN: 0cm 0cm 0pt" class="MsoPlainText"> </p>