<div dir="ltr"><div>Dear QE users,</div><div>I'm trying to calculate the Raman response of the cubic Li2TiS3 material.</div><div>I'm using LDA, NC pseudopotentials and the tetrahedra method.<br></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>Centro Ricerche FIAT <br></div><div>Italy<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><br></div><div>&CONTROL<br>                       title = 'Li2TiS3'<br>                  pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO/ONCV'<br>                      prefix = 'LTS'<br>                     outdir  = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/LTS'<br>                 calculation = 'scf'<br>                     disk_io = 'default'<br> /<br> &SYSTEM<br>                       ibrav = 0<br>                           A = 10.736<br>                         nat = 54<br>                        ntyp = 3<br>                     ecutwfc = 100<br>                     ecutrho = 400<br>                 occupations = 'tetrahedra_opt'<br>                   input_dft = 'LDA'<br><br> /<br> &ELECTRONS<br>            electron_maxstep = 200<br>                    conv_thr = 1.0D-9<br>                 startingpot = 'atomic'<br>                 startingwfc = 'atomic'<br>                 mixing_mode = 'plain'<br>                 mixing_beta = 0.1<br>             diagonalization = 'david'<br>            diago_david_ndim = 4<br> /<br><br>ATOMIC_SPECIES<br> Li  6.941 Li_ONCV_PBE-1.2.upf<br> Ti 47.867 Ti_ONCV_PBE-1.2.upf<br> S  32.06  S_ONCV_PBE-1.2.upf<br><br>K_POINTS {automatic}<br>5 5 5 1 1 1<br><br>CELL_PARAMETERS {alat}<br>0.000000   0.707107   0.707107<br>0.707107   0.000000   0.707107<br>0.707107   0.707107   0.000000<br><br>ATOMIC_POSITIONS {CRYSTAL}<br>S             0.1593887455        0.1593887455        0.1593887455<br>S             0.8333333130        0.8333333130        0.8333333130<br>S             0.1714035391        0.1714035391        0.4952631329<br>S             0.8333333130        0.8333333130        0.4946417274<br>S             0.1714035391        0.4952631329        0.1714035391<br>S             0.8333333130        0.4946417274        0.8333333130<br>S             0.4952631329        0.1714035391        0.1714035391<br>S             0.4946417274        0.8333333130        0.8333333130<br>S             0.1720249296        0.8333333130        0.8333333130</div><div>S             0.4952631329        0.1714035391        0.4952631329<br>S             0.1720249296        0.8333333130        0.4946417274<br>S             0.4952631329        0.4952631329        0.1714035391<br>S             0.1720249296        0.4946417274        0.8333333130<br>S             0.8551670924        0.1593887455        0.1593887455<br>S             0.8333333130        0.1720249296        0.8333333130<br>S             0.1714035391        0.4952631329        0.4952631329<br>S             0.8333333130        0.1720249296        0.4946417274<br>S             0.1593887455        0.8551670924        0.1593887455<br>S             0.4946417274        0.1720249296        0.8333333130<br>S             0.8333333130        0.8333333130        0.1720249296<br>S             0.1593887455        0.1593887455        0.8551670924<br>S             0.8333333130        0.4946417274        0.1720249296<br>S             0.4946417274        0.8333333130        0.1720249296<br>S             0.5072779265        0.5072779265        0.8114995336<br>S             0.8114995336        0.5072779265        0.5072779265<br>S             0.5072779265        0.8114995336        0.5072779265<br>S             0.5072779265        0.5072779265        0.5072779265<br>Ti           -0.0050323800       -0.0050323800       -0.0050323800<br>Ti            0.3484304831       -0.0050323800       -0.0050323800<br>Ti           -0.0050323800        0.3484304831       -0.0050323800<br>Ti           -0.0050323800       -0.0050323800        0.3484304831<br>Ti            0.6716990670        0.6716990670        0.3182362029<br>Ti            0.3182362029        0.6716990670        0.6716990670<br>Ti            0.6716990670        0.3182362029        0.6716990670<br>Ti            0.6716990670        0.6716990670        0.6716990670<br>Ti            0.3333333430        0.3333333430        0.3333333430<br>Li            0.3333333430        0.3333333430        0.6458068818<br>Li            0.6458068818        0.3333333430        0.3333333430<br>Li            0.3333333430        0.6458068818        0.3333333430<br>Li            0.0208598052        0.6458068818        0.3333333430<br>Li            0.0208598052        0.3333333430        0.3333333430<br>Li            0.0208598052        0.3333333430        0.6458068818<br>Li            0.6458068818        0.0208598052        0.3333333430<br>Li            0.3333333430        0.0208598052        0.6458068818<br>Li            0.3333333430        0.0208598052        0.3333333430<br>Li            0.3333333430        0.3333333430        0.0208598052<br>Li            0.3333333430        0.6458068818        0.0208598052<br>Li            0.6458068818        0.3333333430        0.0208598052<br>Li            0.6721036660       -0.0054369790       -0.0054369790<br>Li           -0.0054369790        0.6721036660       -0.0054369790<br>Li           -0.0054369790       -0.0054369790        0.6721036660<br>Li            0.6721036660       -0.0054369790        0.6721036660<br>Li            0.6721036660        0.6721036660       -0.0054369790<br>Li           -0.0054369790        0.6721036660        0.6721036660<br></div></div>