<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div><div class="ydpdf597f4cjb_0 ydpdf597f4cX_6MGW ydpdf597f4cN_6Fd5" style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><div id="ydpdf597f4cyiv7541886148"><div class="ydpdf597f4cyiv7541886148ydp279c0dd7yahoo-style-wrap"><span style="color: rgb(38, 40, 42);">Dear users:</span><br clear="none"></div><div id="ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted_9040512149" class="ydpdf597f4cyiv7541886148ydpf6e839a3yahoo_quoted"><div style="color: rgb(38, 40, 42);"><div id="ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124"><div class="ydpdf597f4cyiv7541886148ydpf6e839a3yiv6754632124yahoo-style-wrap"><div dir="ltr"><div dir="ltr"><br clear="none"></div><div dir="ltr">I am going to calculate do phonon calculation and Raman spectra calculation of my perovskite(only at Gamma point), </div><div dir="ltr"><br clear="none"></div><div dir="ltr">My procedure is like this: doint: vc-relax & scf→phonon calculation→dynmat</div><div dir="ltr"><br clear="none"></div><div dir="ltr">#scf</div><div dir="ltr"><div>&control</div><div> calculation = 'scf'</div><div> restart_mode='from_scratch'</div><div dir="ltr"> prefix = 'perovskite' !test100tri</div><div dir="ltr"> pseudo_dir = "pseudo"</div><div dir="ltr"> outdir="output"</div><div>/</div><div>&system</div><div> ibrav=14, !triclinic</div><div> celldm(1)=16.13770350000000,celldm(2)=0.99156550541343,celldm(3)=1.87963300392941,celldm(4)=-1.94983007225937e-03,celldm(5)=0.13312393987385,celldm(6)=5.68819706737211e-04</div><div> nat=94, ntyp=5,</div><div> ecutwfc=150</div><div> ecutrho=600</div><div> vdw_corr=grimme-d2</div><div>/</div><div>&electrons</div><div> conv_thr=1e-14</div><div>/</div><div>ATOMIC_SPECIES</div><div>Sn 118.71000 Sn_ONCV_PBE-1.2.upf</div><div>H 1.00784 H_ONCV_PBE-1.2.upf</div><div>C 12.011 C_ONCV_PBE-1.2.upf</div><div>I 126.90447 I_ONCV_PBE-1.2.upf</div><div>N 14.0067 N_ONCV_PBE-1.2.upf</div><div>ATOMIC_POSITIONS (crystal)</div><div>I 0.8103731347 0.6896489973 0.4992596099</div><div>I 0.1896268653 0.3103510028 0.5007403901</div><div>C 0.4906900199 1.0018135561 0.8416813990</div><div>...</div><div><br clear="none"></div><div>K_POINTS (automatic)</div><div> 5 5 1 1 1 1</div><div><br clear="none"></div><div>---</div></div><div dir="ltr"><br clear="none"></div><div dir="ltr">#phonon</div><div dir="ltr"><div><div>phonon calculation for diamondg(Only gamma pt). !use QEsub_ph (ph.x) (rather than pw.x)</div><div>&inputph</div><div dir="ltr"> outdir="output"</div><div dir="ltr"> prefix = ' perovskite',</div><div> tr2_ph = 1.0d-14 !Threshold for self-consistency</div><div> ldisp = .false</div><div> asr = .true</div><div> zue = .true</div><div> epsil = .true</div><div> trans = .true </div><div dir="ltr"> fildyn = ' perovskite.dyn'</div><div> start_q = 1</div><div> last_q = 1</div><div> "lraman = .true."</div><div> recover = .true !start from old</div><div>/</div><div>0 0 0 !gamma pt</div></div><br clear="none"></div><div><br clear="none"></div><div dir="ltr"><br clear="none"></div><div><br clear="none"></div><div dir="ltr">#dynmat</div><div dir="ltr"><div><div>&input</div><div> fildyn = 'perovskite.dyn' !input need to be read</div><div> filout = 'PEA2SnI4tri551150d2.out' !output phonon frequencies and norallized phonon displacements(normalized but not orthogonal)</div><div> filmol = 'PEA2SnI4tri551150d2.mold'!output file for molden</div><div> filxsf = 'PEA2SnI4tri551150d2.axsf'!output file for xcrysden </div><div> lperm = .true.</div><div> asr = 'crystal'</div><div><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div><div># mode [cm-1] [THz] IR</div><div> 1 -39.24 -1.1765 0.0432</div><div> 2 -27.86 -0.8351 0.0000</div><div> 3 -23.86 -0.7154 0.0000</div><div> 4 -15.82 -0.4743 0.0000</div><div> 5 -12.12 -0.3632 0.0511</div><div> 6 -0.00 -0.0000 0.0000</div><div> 7 -0.00 -0.0000 0.0000</div><div> 8 0.00 0.0000 0.0000</div><div> 9 13.64 0.4090 0.0000</div><div> 10 16.10 0.4828 0.0209</div><div> 11 22.89 0.6863 0.0398</div><div> 12 29.50 0.8844 0.0000</div><div> 13 33.06 0.9911 0.0928</div><div> 14 33.58 1.0068 0.0000</div></div><br clear="none"></div><div dir="ltr"><br clear="none"></div><div>/</div><div><br clear="none"></div></div>I made a mistake without adding "lraman = .true.", so I got dynmat.out with only IR but without Raman activities. <br clear="none"></div><div dir="ltr">Is it possible to calculater lraman (Raman) without calculating the repentation Self-consistent Calculation again, it is a lot of cost.<br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr"><div>Representation # 1 mode # 1</div><div><br clear="none"></div><div> Self-consistent Calculation</div><div><br clear="none"></div><div> iter # 1 total cpu time : 21284.5 secs av.it.: 5.0</div><div> thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 6.481E-09</div><div><br clear="none"></div><div> iter # 2 total cpu time : 21666.4 secs av.it.: 17.0</div><div> thresh= 8.051E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.068E-08</div><div><br clear="none"></div><div> iter # 3 total cpu time : 22023.4 secs av.it.: 16.0</div><div> thresh= 1.033E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.855E-10</div><div><br clear="none"></div><div> iter # 4 total cpu time : 22379.9 secs av.it.: 16.0</div><div> thresh= 1.963E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.560E-11</div><div><br clear="none"></div><div> iter # 5 total cpu time : 22749.5 secs av.it.: 16.9</div><div> thresh= 3.950E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.517E-12</div><div><br clear="none"></div><div> iter # 6 total cpu time : 23124.2 secs av.it.: 17.0</div><div> thresh= 1.232E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.771E-13</div><div><br clear="none"></div><div> iter # 7 total cpu time : 23504.1 secs av.it.: 17.0</div><div> thresh= 4.208E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.903E-14</div><div><br clear="none"></div><div> iter # 8 total cpu time : 23890.4 secs av.it.: 17.9</div><div> thresh= 1.704E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.027E-14</div><div><br clear="none"></div><div> iter # 9 total cpu time : 24267.0 secs av.it.: 17.0</div><div> thresh= 1.013E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.001E-15</div><div><br clear="none"></div><div> End of self-consistent calculation</div><div><br clear="none"></div><div> Convergence has been achieved </div></div></div></div></div></div></div></div></div><div class="ydpdf597f4cjb_0 ydpdf597f4cX_6MGW ydpdf597f4cN_6Fd5" style="font-family: "Helvetica Neue", Helvetica, Arial, sans-serif;"><div><div class="ydpdf597f4cqtd-body" style="border-left: 1px solid rgb(204, 204, 204); margin: 0px; padding: 8px;"><div id="ydpdf597f4cyiv7541886148yqtfd68551" class="ydpdf597f4cyiv7541886148yqt6390557256"><div dir="ltr"><br clear="none"></div><div dir="ltr"><br clear="none"></div><div dir="ltr">Sincerely,</div><div><br clear="none"></div><div dir="ltr">National Yang Ming Chiao Tung University<br clear="none"></div><div dir="ltr">HY Lu</div></div></div></div></div></div><br></div></div></body></html>