<div dir="ltr"><div>Dear Lorenzo and Paolo,</div><div>thanks a lot for the suggestions.</div><div>I will try to modify the code as suggested.</div><div>Best regards,</div><div>Mauro.</div><div><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" 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