<div dir="ltr"><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>My ph.x input is:<br></div><div><br></div><div>Normal modes for LTS<br> &inputph<br> prefix='LTS'<br> outdir='/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'<br> fildyn='dmat.lts'<br> amass(1)=6.941<br> amass(2)=47.867<br> amass(3)=32.06<br> tr2_ph=1.0d-14<br> epsil=.false.<br> lraman=.true.<br> trans=.true.<br> asr=.true.<br> /<br> 0.0 0.0 0.0<br></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>Program DYNMAT v.6.7MaX starts on 18May2021 at 14:14:37 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 56 processors<br><br> MPI processes distributed on 2 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 56<br><br> Reading Dynamical Matrix from file /workhpc/FCA/FCA_CRF_STRUT/sgroi/spider/disorder/raman/LTS_1292_simm_ph_1125223/dmat.lts<br> ...Force constants read<br> ...epsilon and Z* read<br> ...Raman cross sections read<br> A direction for q was not specified:TO-LO splitting will be absent<br><br> Polarizability (A^3 units)<br> multiply by 0.001372 for Clausius-Mossotti correction<br> ************ 0.000000 0.000000<br> 0.000000************ 0.000000<br> 0.000000 0.000000************<br><br> IR activities are in (D/A)^2/amu units<br> Raman activities are in A^4/amu units<br> multiply Raman by 0.000002 for Clausius-Mossotti correction<br><br># mode [cm-1] [THz] IR Raman depol.fact<br> 1 -203.82 -6.1104 0.0000 0.0000 0.0446<br> 2 -203.82 -6.1104 0.0000 0.0000 0.0471<br> 3 -203.82 -6.1104 0.0000 0.0000 0.0026<br> 4 -171.56 -5.1434 0.0000 0.0000 0.0690<br> 5 -171.56 -5.1434 0.0000 0.0000 0.6894<br> 6 -96.45 -2.8916 0.0688 0.0000 0.0583<br> 7 -96.45 -2.8916 0.0688 0.0000 0.0437<br> 8 -96.45 -2.8916 0.0688 0.0000 0.1033<br> 9 -87.26 -2.6160 0.0000*************** 0.7500<br> 10 -87.26 -2.6160 0.0000*************** 0.7500<br> 11 -87.26 -2.6160 0.0000*************** 0.7500<br> 12 -55.85 -1.6743 0.1865 0.0000 0.1152<br> 13 -55.85 -1.6743 0.1865 0.0000 0.0240<br> 14 -55.85 -1.6743 0.1865 0.0000 0.0315<br> 15 48.66 1.4587 0.0000 0.0000 0.4895<br> 16 48.66 1.4587 0.0000 0.0000 0.3789<br> 17 48.66 1.4587 0.0000 0.0000 0.4825<br> 18 53.37 1.6000 0.0000*************** 0.7500<br> 19 53.37 1.6000 0.0000*************** 0.7500<br> 20 53.37 1.6000 0.0000*************** 0.7500<br> 21 66.49 1.9933 0.0000 0.0000 0.3844<br> 22 66.49 1.9933 0.0000 0.0000 0.6394<br> 23 66.49 1.9933 0.0000 0.0000 0.0280<br> 24 74.33 2.2282 0.0000 0.0000 0.5755<br> 25 74.33 2.2282 0.0000 0.0000 0.0468<br> 26 74.33 2.2282 0.0000 0.0000 0.0004<br> 27 75.33 2.2584 10.9827 0.0000 0.1195<br> 28 75.33 2.2584 10.9827 0.0000 0.0807<br> 29 75.33 2.2584 10.9827 0.0000 0.1219<br> 30 82.26 2.4660 0.0000*************** 0.7500<br> 31 82.26 2.4660 0.0000*************** 0.7500<br> 32 82.26 2.4660 0.0000*************** 0.7500<br> 33 82.70 2.4794 0.3903 0.0000 0.6775<br> 34 82.70 2.4794 0.3903 0.0000 0.1438<br> 35 82.70 2.4794 0.3903 0.0000 0.7137<br> 36 109.56 3.2846 0.0000 0.0000 0.0240<br> 37 109.56 3.2846 0.0000 0.0000 0.7465<br> 38 109.56 3.2846 0.0000 0.0000 0.0211<br> 39 113.76 3.4104 0.0000 0.0000 0.0018<br> 40 113.76 3.4104 0.0000 0.0000 0.0971<br> 41 125.29 3.7560 0.0000 0.0000 0.6289<br> 42 125.72 3.7689 0.0000 0.0000 0.0914<br> 43 125.72 3.7689 0.0000 0.0000 0.3137<br> 44 125.72 3.7689 0.0000 0.0000 0.7290<br> 45 128.01 3.8376 0.0000*************** 0.7500<br> 46 128.01 3.8376 0.0000*************** 0.7500<br> 47 130.81 3.9216 5.1099 0.0000 0.1490<br> 48 130.81 3.9216 5.1099 0.0000 0.4817<br> 49 130.81 3.9216 5.1099 0.0000 0.4423<br> 50 141.66 4.2468 0.0000 0.0000 0.7302<br> 51 141.66 4.2468 0.0000 0.0000 0.2103<br> 52 141.66 4.2468 0.0000 0.0000 0.0873<br> 53 147.03 4.4080 0.0000*************** 0.7500<br> 54 147.03 4.4080 0.0000*************** 0.7500<br> 55 147.03 4.4080 0.0000*************** 0.7500<br> 56 148.81 4.4613 51.0029 0.0000 0.0780<br> 57 148.81 4.4613 51.0029 0.0000 0.7235<br> 58 148.81 4.4613 51.0029 0.0000 0.3316<br> 59 152.81 4.5810 0.0000 0.0000 0.0221<br> 60 161.24 4.8338 0.0000 0.0000 0.7343<br> 61 161.24 4.8338 0.0000 0.0000 0.1435<br> 62 161.24 4.8338 0.0000 0.0000 0.6876<br> 63 161.54 4.8428 0.0000*************** 0.7500<br> 64 161.54 4.8428 0.0000*************** 0.7500<br> 65 161.54 4.8428 0.0000*************** 0.7500<br> 66 162.99 4.8865 59.5231 0.0000 0.6788<br> 67 162.99 4.8865 59.5231 0.0000 0.7385<br> 68 162.99 4.8865 59.5231 0.0000 0.1309<br> 69 165.88 4.9730 0.0000*************** 0.7500<br> 70 165.88 4.9730 0.0000*************** 0.7500<br> 71 166.26 4.9844 0.0000 0.0000 0.2318<br> 72 166.26 4.9844 0.0000 0.0000 0.5836<br> 73 166.26 4.9844 0.0000 0.0000 0.4044<br> 74 166.57 4.9937 0.0000 0.0000 0.7472<br> 75 166.57 4.9937 0.0000 0.0000 0.1073<br> 76 174.41 5.2286 0.0000*************** 0.7500<br> 77 174.41 5.2286 0.0000*************** 0.7500<br> 78 188.56 5.6528 0.0708 0.0000 0.0000<br> 79 188.56 5.6528 0.0708 0.0000 0.0000<br> 80 188.56 5.6528 0.0708 0.0000 0.0000<br> 81 189.62 5.6846 0.0000*************** 0.0000<br> 82 195.24 5.8531 27.0529 0.0000 0.0014<br> 83 195.24 5.8531 27.0529 0.0000 0.0017<br> 84 195.24 5.8531 27.0529 0.0000 0.1376<br> 85 200.54 6.0120 0.0000*************** 0.7500<br> 86 200.54 6.0120 0.0000*************** 0.7500<br> 87 200.54 6.0120 0.0000*************** 0.7500<br> 88 201.99 6.0554 0.0000 0.0000 0.0689<br> 89 201.99 6.0554 0.0000 0.0000 0.0737<br> 90 201.99 6.0554 0.0000 0.0000 0.0027<br> 91 205.73 6.1675 0.0000*************** 0.7500<br> 92 205.73 6.1675 0.0000*************** 0.7500<br> 93 209.84 6.2909 0.0000 0.0000 0.0370<br> 94 209.84 6.2909 0.0000 0.0000 0.0034<br> 95 209.84 6.2909 0.0000 0.0000 0.0009<br> 96 213.97 6.4147 0.0000*************** 0.7500<br> 97 213.97 6.4147 0.0000*************** 0.7500<br> 98 213.97 6.4147 0.0000*************** 0.7500<br> 99 214.48 6.4299 0.0000*************** 0.0000<br> 100 223.03 6.6863 246.1916 0.0000 0.0000<br> 101 223.03 6.6863 246.1916 0.0000 0.0000<br> 102 223.03 6.6863 246.1916 0.0000 0.0000<br> 103 223.12 6.6888 0.0000*************** 0.0000<br> 104 225.35 6.7559 0.0000*************** 0.7500<br> 105 225.35 6.7559 0.0000*************** 0.7500<br> 106 229.33 6.8750 0.0000 0.0000 0.0032<br> 107 236.96 7.1039 0.0000 0.0000 0.0052<br> 108 236.96 7.1039 0.0000 0.0000 0.0018<br> 109 237.44 7.1182 0.0000*************** 0.7500<br> 110 237.44 7.1182 0.0000*************** 0.7500<br> 111 243.43 7.2979 0.6900 0.0000 0.0187<br> 112 243.43 7.2979 0.6900 0.0000 0.0025<br> 113 243.43 7.2979 0.6900 0.0000 0.0585<br> 114 247.34 7.4151 0.0000 0.0000 0.0062<br> 115 247.34 7.4151 0.0000 0.0000 0.0021<br> 116 247.34 7.4151 0.0000 0.0000 0.0025<br> 117 268.74 8.0566 2.2052 0.0000 0.0266<br> 118 268.74 8.0566 2.2052 0.0000 0.0054<br> 119 268.74 8.0566 2.2052 0.0000 0.0040<br> 120 269.29 8.0732 0.0000 0.0000 0.0034<br> 121 269.29 8.0732 0.0000 0.0000 0.5315<br> 122 269.29 8.0732 0.0000 0.0000 0.0008<br> 123 274.44 8.2276 62.0341 0.0000 0.0168<br> 124 274.44 8.2276 62.0341 0.0000 0.0343<br> 125 274.44 8.2276 62.0341 0.0000 0.6886<br> 126 275.83 8.2692 0.0000*************** 0.7500<br> 127 275.83 8.2692 0.0000*************** 0.7500<br> 128 275.83 8.2692 0.0000*************** 0.7500<br> 129 290.33 8.7040 0.0000*************** 0.0000<br> 130 291.86 8.7497 0.0000 0.0000 0.0000<br> 131 293.27 8.7919 0.0000*************** 0.0000<br> 132 294.57 8.8309 2.8472 0.0000 0.0002<br> 133 294.57 8.8309 2.8472 0.0000 0.0000<br> 134 294.57 8.8309 2.8472 0.0000 0.0001<br> 135 296.28 8.8823 0.0000 0.0000 0.0003<br> 136 296.28 8.8823 0.0000 0.0000 0.0350<br> 137 296.28 8.8823 0.0000 0.0000 0.0032<br> 138 300.23 9.0006 0.0000*************** 0.7500<br> 139 300.23 9.0006 0.0000*************** 0.7500<br> 140 308.69 9.2544 0.0000*************** 0.7500<br> 141 308.69 9.2544 0.0000*************** 0.7500<br> 142 308.69 9.2544 0.0000*************** 0.7500<br> 143 310.57 9.3108 0.0000 0.0000 0.0037<br> 144 314.66 9.4333 0.4477 0.0000 0.0025<br> 145 314.66 9.4333 0.4477 0.0000 0.0810<br> 146 314.66 9.4333 0.4477 0.0000 0.0833<br> 147 333.94 10.0111 0.0000*************** 0.0000<br> 148 335.37 10.0542 0.0000*************** 0.7500<br> 149 335.37 10.0542 0.0000*************** 0.7500<br> 150 336.93 10.1008 0.0000*************** 0.7500<br> 151 336.93 10.1008 0.0000*************** 0.7500<br> 152 336.93 10.1008 0.0000*************** 0.7500<br> 153 341.84 10.2482 0.0000 0.0000 0.0001<br> 154 358.11 10.7359 92.9430 0.0000 0.0002<br> 155 358.11 10.7359 92.9430 0.0000 0.0010<br> 156 358.11 10.7359 92.9430 0.0000 0.0018<br> 157 359.66 10.7825 0.0000 0.0000 0.3999<br> 158 359.66 10.7825 0.0000 0.0000 0.4718<br> 159 359.66 10.7825 0.0000 0.0000 0.2722<br> 160 370.14 11.0965 0.0000 0.0000 0.1442<br> 161 370.14 11.0965 0.0000 0.0000 0.0046<br> 162 370.14 11.0965 0.0000 0.0000 0.0016<br><br> DYNMAT : 0.12s CPU 0.16s WALL<br><br><br> This run was terminated on: 14:14:37 18May2021 <br><br>=------------------------------------------------------------------------------=<br> JOB DONE.<br>=------------------------------------------------------------------------------=</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mar 11 mag 2021 alle ore 15:12 Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com">maurofrancesco.sgroi@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 dir="ltr"><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>Mauro Sgroi.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno lun 10 mag 2021 alle ore 22:58 Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">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>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><u></u>--<br><span style="font-size:0.9em;color:gray">Lorenzo Paulatto - Paris<span></span></span><u></u></div><div>On May 10 2021, at 10:48 pm, Mauro Sgroi <<a href="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" 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 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