<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">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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