<div dir="ltr"><div>Dear all,</div><div>sorry for reopening this old post.</div><div>Could you help me suggesting the relevant literature works for the implementation of the Raman calculation?</div><div>I would like to understand better why the calculation can't be done for small band gap or conductor materials.</div><div>Sorry if I'm asking an obvious question.</div><div>Best regards,</div><div>Mauro Sgroi.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mer 19 mag 2021 alle ore 09:31 Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>You can easily edit RamanIR subroutine in LR_Modules/dynmat_sub.f90 to print large Raman cross-sections correctly, i.e. you can change</div><div><font style="font-family:monospace"><span style="color:rgb(175,95,0)">write</span></font><font style="font-family:monospace"> (</font><font style="font-family:monospace"><span style="color:rgb(178,24,24)">6</span></font><font style="font-family:monospace">,</font><font style="font-family:monospace"><span style="color:rgb(178,24,24)">'(i5,f10.2,2f10.4,f15.4,f10.4)'</span></font><font style="font-family:monospace">)</font></div><div>to something like</div><div><font style="font-family:monospace"><span style="color:rgb(175,95,0)">write</span></font><font style="font-family:monospace"> (</font><font style="font-family:monospace"><span style="color:rgb(178,24,24)">6</span></font><font style="font-family:monospace">,</font><font style="font-family:monospace"><span style="color:rgb(178,24,24)">'(i5,f14.2,2f14.4,f20.4,f14.4)'</span></font><font style="font-family:monospace">)</font></div><div>the question remains if yours sections make sense, as the theory is (if I remember correctly) in the static limit and will not work correctly for small gap. If you are just trying to determine which modes are or are not active in a not-quite-symmetric crystal, it could be enough. Otherwise, reducing the "dek" parameter <em>may</em> help to avoid that finite difference derivatives over k-points jump from one band to another (check directly in the dynamical matrix file, if the Raman matrix converges)</div><br><br><div><u></u>--<br><span style="font-size:0.9em;color:gray">Lorenzo Paulatto - Paris<span></span></span><u></u></div><div>On May 18 2021, at 4:09 pm, Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>> wrote:</div><blockquote><div><div>Dear all,</div><div>I performed the calculation of Raman response on Li2TiS3.</div><div>The output of dynmat.x contains some *****.</div><div>So I'm not sure everything went correctly.</div><div>Could you please advise me on this point?</div><div><div>My ph.x input is:</div></div><div><br></div><div><div>Normal modes for LTS</div><div> &inputph</div><div> prefix='LTS'</div><div> outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'</div><div> fildyn='dmat.lts'</div><div> amass(1)=6.941</div><div> amass(2)=47.867</div><div> amass(3)=32.06</div><div> tr2_ph=1.0d-14</div><div> epsil=.false.</div><div> lraman=.true.</div><div> trans=.true.</div><div> asr=.true.</div><div> /</div><div> 0.0 0.0 0.0</div></div><div><br></div><div>The dynmat.x output is below.</div><div>Thanks a lot and best regards,</div><div>Mauro.</div><div><br></div><div><div>Program DYNMAT v.6.7MaX starts on 18May2021 at 14:14:37</div><br><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div><div> URL <a href="http://www.quantum-espresso.org" title="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>",</div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote" title="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div><br><div> Parallel version (MPI), running on 56 processors</div><br><div> MPI processes distributed on 2 nodes</div><div> R & G space division: proc/nbgrp/npool/nimage = 56</div><br><div> Reading Dynamical Matrix from file /workhpc/FCA/FCA_CRF_STRUT/sgroi/spider/disorder/raman/LTS_1292_simm_ph_1125223/dmat.lts</div><div> ...Force constants read</div><div> ...epsilon and Z* read</div><div> ...Raman cross sections read</div><div> A direction for q was not specified:TO-LO splitting will be absent</div><br><div> Polarizability (A^3 units)</div><div> multiply by 0.001372 for Clausius-Mossotti correction</div><div> ************ 0.000000 0.000000</div><div> 0.000000************ 0.000000</div><div> 0.000000 0.000000************</div><br><div> IR activities are in (D/A)^2/amu units</div><div> Raman activities are in A^4/amu units</div><div> multiply Raman by 0.000002 for Clausius-Mossotti correction</div><br><div># mode [cm-1] [THz] IR Raman depol.fact</div><div> 1 -203.82 -6.1104 0.0000 0.0000 0.0446</div><div> 2 -203.82 -6.1104 0.0000 0.0000 0.0471</div><div> 3 -203.82 -6.1104 0.0000 0.0000 0.0026</div><div> 4 -171.56 -5.1434 0.0000 0.0000 0.0690</div><div> 5 -171.56 -5.1434 0.0000 0.0000 0.6894</div><div> 6 -96.45 -2.8916 0.0688 0.0000 0.0583</div><div> 7 -96.45 -2.8916 0.0688 0.0000 0.0437</div><div> 8 -96.45 -2.8916 0.0688 0.0000 0.1033</div><div> 9 -87.26 -2.6160 0.0000*************** 0.7500</div><div> 10 -87.26 -2.6160 0.0000*************** 0.7500</div><div> 11 -87.26 -2.6160 0.0000*************** 0.7500</div><div> 12 -55.85 -1.6743 0.1865 0.0000 0.1152</div><div> 13 -55.85 -1.6743 0.1865 0.0000 0.0240</div><div> 14 -55.85 -1.6743 0.1865 0.0000 0.0315</div><div> 15 48.66 1.4587 0.0000 0.0000 0.4895</div><div> 16 48.66 1.4587 0.0000 0.0000 0.3789</div><div> 17 48.66 1.4587 0.0000 0.0000 0.4825</div><div> 18 53.37 1.6000 0.0000*************** 0.7500</div><div> 19 53.37 1.6000 0.0000*************** 0.7500</div><div> 20 53.37 1.6000 0.0000*************** 0.7500</div><div> 21 66.49 1.9933 0.0000 0.0000 0.3844</div><div> 22 66.49 1.9933 0.0000 0.0000 0.6394</div><div> 23 66.49 1.9933 0.0000 0.0000 0.0280</div><div> 24 74.33 2.2282 0.0000 0.0000 0.5755</div><div> 25 74.33 2.2282 0.0000 0.0000 0.0468</div><div> 26 74.33 2.2282 0.0000 0.0000 0.0004</div><div> 27 75.33 2.2584 10.9827 0.0000 0.1195</div><div> 28 75.33 2.2584 10.9827 0.0000 0.0807</div><div> 29 75.33 2.2584 10.9827 0.0000 0.1219</div><div> 30 82.26 2.4660 0.0000*************** 0.7500</div><div> 31 82.26 2.4660 0.0000*************** 0.7500</div><div> 32 82.26 2.4660 0.0000*************** 0.7500</div><div> 33 82.70 2.4794 0.3903 0.0000 0.6775</div><div> 34 82.70 2.4794 0.3903 0.0000 0.1438</div><div> 35 82.70 2.4794 0.3903 0.0000 0.7137</div><div> 36 109.56 3.2846 0.0000 0.0000 0.0240</div><div> 37 109.56 3.2846 0.0000 0.0000 0.7465</div><div> 38 109.56 3.2846 0.0000 0.0000 0.0211</div><div> 39 113.76 3.4104 0.0000 0.0000 0.0018</div><div> 40 113.76 3.4104 0.0000 0.0000 0.0971</div><div> 41 125.29 3.7560 0.0000 0.0000 0.6289</div><div> 42 125.72 3.7689 0.0000 0.0000 0.0914</div><div> 43 125.72 3.7689 0.0000 0.0000 0.3137</div><div> 44 125.72 3.7689 0.0000 0.0000 0.7290</div><div> 45 128.01 3.8376 0.0000*************** 0.7500</div><div> 46 128.01 3.8376 0.0000*************** 0.7500</div><div> 47 130.81 3.9216 5.1099 0.0000 0.1490</div><div> 48 130.81 3.9216 5.1099 0.0000 0.4817</div><div> 49 130.81 3.9216 5.1099 0.0000 0.4423</div><div> 50 141.66 4.2468 0.0000 0.0000 0.7302</div><div> 51 141.66 4.2468 0.0000 0.0000 0.2103</div><div> 52 141.66 4.2468 0.0000 0.0000 0.0873</div><div> 53 147.03 4.4080 0.0000*************** 0.7500</div><div> 54 147.03 4.4080 0.0000*************** 0.7500</div><div> 55 147.03 4.4080 0.0000*************** 0.7500</div><div> 56 148.81 4.4613 51.0029 0.0000 0.0780</div><div> 57 148.81 4.4613 51.0029 0.0000 0.7235</div><div> 58 148.81 4.4613 51.0029 0.0000 0.3316</div><div> 59 152.81 4.5810 0.0000 0.0000 0.0221</div><div> 60 161.24 4.8338 0.0000 0.0000 0.7343</div><div> 61 161.24 4.8338 0.0000 0.0000 0.1435</div><div> 62 161.24 4.8338 0.0000 0.0000 0.6876</div><div> 63 161.54 4.8428 0.0000*************** 0.7500</div><div> 64 161.54 4.8428 0.0000*************** 0.7500</div><div> 65 161.54 4.8428 0.0000*************** 0.7500</div><div> 66 162.99 4.8865 59.5231 0.0000 0.6788</div><div> 67 162.99 4.8865 59.5231 0.0000 0.7385</div><div> 68 162.99 4.8865 59.5231 0.0000 0.1309</div><div> 69 165.88 4.9730 0.0000*************** 0.7500</div><div> 70 165.88 4.9730 0.0000*************** 0.7500</div><div> 71 166.26 4.9844 0.0000 0.0000 0.2318</div><div> 72 166.26 4.9844 0.0000 0.0000 0.5836</div><div> 73 166.26 4.9844 0.0000 0.0000 0.4044</div><div> 74 166.57 4.9937 0.0000 0.0000 0.7472</div><div> 75 166.57 4.9937 0.0000 0.0000 0.1073</div><div> 76 174.41 5.2286 0.0000*************** 0.7500</div><div> 77 174.41 5.2286 0.0000*************** 0.7500</div><div> 78 188.56 5.6528 0.0708 0.0000 0.0000</div><div> 79 188.56 5.6528 0.0708 0.0000 0.0000</div><div> 80 188.56 5.6528 0.0708 0.0000 0.0000</div><div> 81 189.62 5.6846 0.0000*************** 0.0000</div><div> 82 195.24 5.8531 27.0529 0.0000 0.0014</div><div> 83 195.24 5.8531 27.0529 0.0000 0.0017</div><div> 84 195.24 5.8531 27.0529 0.0000 0.1376</div><div> 85 200.54 6.0120 0.0000*************** 0.7500</div><div> 86 200.54 6.0120 0.0000*************** 0.7500</div><div> 87 200.54 6.0120 0.0000*************** 0.7500</div><div> 88 201.99 6.0554 0.0000 0.0000 0.0689</div><div> 89 201.99 6.0554 0.0000 0.0000 0.0737</div><div> 90 201.99 6.0554 0.0000 0.0000 0.0027</div><div> 91 205.73 6.1675 0.0000*************** 0.7500</div><div> 92 205.73 6.1675 0.0000*************** 0.7500</div><div> 93 209.84 6.2909 0.0000 0.0000 0.0370</div><div> 94 209.84 6.2909 0.0000 0.0000 0.0034</div><div> 95 209.84 6.2909 0.0000 0.0000 0.0009</div><div> 96 213.97 6.4147 0.0000*************** 0.7500</div><div> 97 213.97 6.4147 0.0000*************** 0.7500</div><div> 98 213.97 6.4147 0.0000*************** 0.7500</div><div> 99 214.48 6.4299 0.0000*************** 0.0000</div><div> 100 223.03 6.6863 246.1916 0.0000 0.0000</div><div> 101 223.03 6.6863 246.1916 0.0000 0.0000</div><div> 102 223.03 6.6863 246.1916 0.0000 0.0000</div><div> 103 223.12 6.6888 0.0000*************** 0.0000</div><div> 104 225.35 6.7559 0.0000*************** 0.7500</div><div> 105 225.35 6.7559 0.0000*************** 0.7500</div><div> 106 229.33 6.8750 0.0000 0.0000 0.0032</div><div> 107 236.96 7.1039 0.0000 0.0000 0.0052</div><div> 108 236.96 7.1039 0.0000 0.0000 0.0018</div><div> 109 237.44 7.1182 0.0000*************** 0.7500</div><div> 110 237.44 7.1182 0.0000*************** 0.7500</div><div> 111 243.43 7.2979 0.6900 0.0000 0.0187</div><div> 112 243.43 7.2979 0.6900 0.0000 0.0025</div><div> 113 243.43 7.2979 0.6900 0.0000 0.0585</div><div> 114 247.34 7.4151 0.0000 0.0000 0.0062</div><div> 115 247.34 7.4151 0.0000 0.0000 0.0021</div><div> 116 247.34 7.4151 0.0000 0.0000 0.0025</div><div> 117 268.74 8.0566 2.2052 0.0000 0.0266</div><div> 118 268.74 8.0566 2.2052 0.0000 0.0054</div><div> 119 268.74 8.0566 2.2052 0.0000 0.0040</div><div> 120 269.29 8.0732 0.0000 0.0000 0.0034</div><div> 121 269.29 8.0732 0.0000 0.0000 0.5315</div><div> 122 269.29 8.0732 0.0000 0.0000 0.0008</div><div> 123 274.44 8.2276 62.0341 0.0000 0.0168</div><div> 124 274.44 8.2276 62.0341 0.0000 0.0343</div><div> 125 274.44 8.2276 62.0341 0.0000 0.6886</div><div> 126 275.83 8.2692 0.0000*************** 0.7500</div><div> 127 275.83 8.2692 0.0000*************** 0.7500</div><div> 128 275.83 8.2692 0.0000*************** 0.7500</div><div> 129 290.33 8.7040 0.0000*************** 0.0000</div><div> 130 291.86 8.7497 0.0000 0.0000 0.0000</div><div> 131 293.27 8.7919 0.0000*************** 0.0000</div><div> 132 294.57 8.8309 2.8472 0.0000 0.0002</div><div> 133 294.57 8.8309 2.8472 0.0000 0.0000</div><div> 134 294.57 8.8309 2.8472 0.0000 0.0001</div><div> 135 296.28 8.8823 0.0000 0.0000 0.0003</div><div> 136 296.28 8.8823 0.0000 0.0000 0.0350</div><div> 137 296.28 8.8823 0.0000 0.0000 0.0032</div><div> 138 300.23 9.0006 0.0000*************** 0.7500</div><div> 139 300.23 9.0006 0.0000*************** 0.7500</div><div> 140 308.69 9.2544 0.0000*************** 0.7500</div><div> 141 308.69 9.2544 0.0000*************** 0.7500</div><div> 142 308.69 9.2544 0.0000*************** 0.7500</div><div> 143 310.57 9.3108 0.0000 0.0000 0.0037</div><div> 144 314.66 9.4333 0.4477 0.0000 0.0025</div><div> 145 314.66 9.4333 0.4477 0.0000 0.0810</div><div> 146 314.66 9.4333 0.4477 0.0000 0.0833</div><div> 147 333.94 10.0111 0.0000*************** 0.0000</div><div> 148 335.37 10.0542 0.0000*************** 0.7500</div><div> 149 335.37 10.0542 0.0000*************** 0.7500</div><div> 150 336.93 10.1008 0.0000*************** 0.7500</div><div> 151 336.93 10.1008 0.0000*************** 0.7500</div><div> 152 336.93 10.1008 0.0000*************** 0.7500</div><div> 153 341.84 10.2482 0.0000 0.0000 0.0001</div><div> 154 358.11 10.7359 92.9430 0.0000 0.0002</div><div> 155 358.11 10.7359 92.9430 0.0000 0.0010</div><div> 156 358.11 10.7359 92.9430 0.0000 0.0018</div><div> 157 359.66 10.7825 0.0000 0.0000 0.3999</div><div> 158 359.66 10.7825 0.0000 0.0000 0.4718</div><div> 159 359.66 10.7825 0.0000 0.0000 0.2722</div><div> 160 370.14 11.0965 0.0000 0.0000 0.1442</div><div> 161 370.14 11.0965 0.0000 0.0000 0.0046</div><div> 162 370.14 11.0965 0.0000 0.0000 0.0016</div><br><div> DYNMAT : 0.12s CPU 0.16s WALL</div><br><br><div> This run was terminated on: 14:14:37 18May2021 </div><br><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div><br></div><div><br></div></div><br><img alt="Sent from Mailspring" style="border: 0px none; width: 0px; height: 0px;" src="https://link.getmailspring.com/open/C1322C7B-BF5D-4C4C-B74E-289D3FC83441@getmailspring.com?me=ca1a67e4&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D" width="0" height="0"><div class="gmail_quote"><div class="gmail_attr"><div>Il giorno mar 11 mag 2021 alle ore 15:12 Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" title="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>> ha scritto:</div></div><blockquote><div><div>Dear Lorenzo,</div><div>I've resent the calculation with fixed occupations.</div><div>It is working now.</div><div>Thanks a lot and best regards,</div><div><div>Mauro Sgroi.</div></div></div><br><div class="gmail_quote"><div class="gmail_attr"><div>Il giorno lun 10 mag 2021 alle ore 22:58 Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" title="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> ha scritto:</div></div><blockquote><div>Hello,</div><div>I suspect you cannot do Raman with tetrahedra, i.e. only occupations="fixed" works. If you really need to use tetrahedra to have the scf converge, I think you may follow it with an nscf calculation with fixed occupation. There is a risk getting some divergency in the Raman tensor, but if the CPU time is not prohibitive, it is worth a try.</div><br><div>cheers</div><br><div><div>--</div><div><span style="color:gray"><font style="font-size:0.9em">Lorenzo Paulatto - Paris</font></span></div></div><div>On May 10 2021, at 10:48 pm, Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" title="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>> wrote:</div><blockquote><div><div>Dear QE users,</div><div>I'm trying to calculate the Raman response of the cubic Li2TiS3 material.</div><div><div>I'm using LDA, NC pseudopotentials and the tetrahedra method.</div></div><div>When I run ph.x I get the error message:</div><div><br></div><div>Error in routine phq_readin (1):</div><div>no elec. field with metals</div><div><br></div><div>even if I'm not using a smearing and I set epsil=.false.</div><div><br></div><div>Below are my input files.</div><div>Could please give me advice?</div><div><br></div><div>Thank you and best regards,</div><div>Mauro Sgroi</div><div><div>Centro Ricerche FIAT</div></div><div><div>Italy</div></div><div><br></div><div><div>Normal modes for LTS</div><div> &inputph</div><div> prefix='LTS'</div><div> outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'</div><div> fildyn='dmat.lts'</div><div> amass(1)=6.941</div><div> amass(2)=47.867</div><div> amass(3)=32.06</div><div> tr2_ph=1.0d-14</div><div> epsil=.false.</div><div> lraman=.true.</div><div> trans=.true.</div><div> asr=.true.</div><div> /</div><div> 0.0 0.0 0.0</div></div><div><br></div><div><br></div><div><div>&CONTROL</div><div> title = 'Li2TiS3'</div><div> pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV'</div><div> prefix = 'LTS'</div><div> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'</div><div> calculation = 'scf'</div><div> disk_io = 'default'</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0</div><div> A = 10.736</div><div> nat = 54</div><div> ntyp = 3</div><div> ecutwfc = 100</div><div> ecutrho = 400</div><div> occupations = 'tetrahedra_opt'</div><div> input_dft = 'LDA'</div><br><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 200</div><div> conv_thr = 1.0D-9</div><div> startingpot = 'atomic'</div><div> startingwfc = 'atomic'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.1</div><div> diagonalization = 'david'</div><div> diago_david_ndim = 4</div><div> /</div><br><div>ATOMIC_SPECIES</div><div> Li 6.941 Li_ONCV_PBE-1.2.upf</div><div> Ti 47.867 Ti_ONCV_PBE-1.2.upf</div><div> S 32.06 S_ONCV_PBE-1.2.upf</div><br><div>K_POINTS {automatic}</div><div>5 5 5 1 1 1</div><br><div>CELL_PARAMETERS {alat}</div><div>0.000000 0.707107 0.707107</div><div>0.707107 0.000000 0.707107</div><div>0.707107 0.707107 0.000000</div><br><div>ATOMIC_POSITIONS {CRYSTAL}</div><div>S 0.1593887455 0.1593887455 0.1593887455</div><div>S 0.8333333130 0.8333333130 0.8333333130</div><div>S 0.1714035391 0.1714035391 0.4952631329</div><div>S 0.8333333130 0.8333333130 0.4946417274</div><div>S 0.1714035391 0.4952631329 0.1714035391</div><div>S 0.8333333130 0.4946417274 0.8333333130</div><div>S 0.4952631329 0.1714035391 0.1714035391</div><div>S 0.4946417274 0.8333333130 0.8333333130</div><div>S 0.1720249296 0.8333333130 0.8333333130</div></div><div><div>S 0.4952631329 0.1714035391 0.4952631329</div><div>S 0.1720249296 0.8333333130 0.4946417274</div><div>S 0.4952631329 0.4952631329 0.1714035391</div><div>S 0.1720249296 0.4946417274 0.8333333130</div><div>S 0.8551670924 0.1593887455 0.1593887455</div><div>S 0.8333333130 0.1720249296 0.8333333130</div><div>S 0.1714035391 0.4952631329 0.4952631329</div><div>S 0.8333333130 0.1720249296 0.4946417274</div><div>S 0.1593887455 0.8551670924 0.1593887455</div><div>S 0.4946417274 0.1720249296 0.8333333130</div><div>S 0.8333333130 0.8333333130 0.1720249296</div><div>S 0.1593887455 0.1593887455 0.8551670924</div><div>S 0.8333333130 0.4946417274 0.1720249296</div><div>S 0.4946417274 0.8333333130 0.1720249296</div><div>S 0.5072779265 0.5072779265 0.8114995336</div><div>S 0.8114995336 0.5072779265 0.5072779265</div><div>S 0.5072779265 0.8114995336 0.5072779265</div><div>S 0.5072779265 0.5072779265 0.5072779265</div><div>Ti -0.0050323800 -0.0050323800 -0.0050323800</div><div>Ti 0.3484304831 -0.0050323800 -0.0050323800</div><div>Ti -0.0050323800 0.3484304831 -0.0050323800</div><div>Ti -0.0050323800 -0.0050323800 0.3484304831</div><div>Ti 0.6716990670 0.6716990670 0.3182362029</div><div>Ti 0.3182362029 0.6716990670 0.6716990670</div><div>Ti 0.6716990670 0.3182362029 0.6716990670</div><div>Ti 0.6716990670 0.6716990670 0.6716990670</div><div>Ti 0.3333333430 0.3333333430 0.3333333430</div><div>Li 0.3333333430 0.3333333430 0.6458068818</div><div>Li 0.6458068818 0.3333333430 0.3333333430</div><div>Li 0.3333333430 0.6458068818 0.3333333430</div><div>Li 0.0208598052 0.6458068818 0.3333333430</div><div>Li 0.0208598052 0.3333333430 0.3333333430</div><div>Li 0.0208598052 0.3333333430 0.6458068818</div><div>Li 0.6458068818 0.0208598052 0.3333333430</div><div>Li 0.3333333430 0.0208598052 0.6458068818</div><div>Li 0.3333333430 0.0208598052 0.3333333430</div><div>Li 0.3333333430 0.3333333430 0.0208598052</div><div>Li 0.3333333430 0.6458068818 0.0208598052</div><div>Li 0.6458068818 0.3333333430 0.0208598052</div><div>Li 0.6721036660 -0.0054369790 -0.0054369790</div><div>Li -0.0054369790 0.6721036660 -0.0054369790</div><div>Li -0.0054369790 -0.0054369790 0.6721036660</div><div>Li 0.6721036660 -0.0054369790 0.6721036660</div><div>Li 0.6721036660 0.6721036660 -0.0054369790</div><div>Li -0.0054369790 0.6721036660 0.6721036660</div></div></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" title="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" title="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" title="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" title="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" title="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" title="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote></div></blockquote></div><div>_______________________________________________</div><div>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)</div><div>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a></div><div><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div></blockquote>_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
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