<div dir="ltr">You have I2. and not 12. in the coordinate for one of the Al atom<div><br clear="all"><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="color:rgb(61,61,61);font-family:Heebo,sans-serif;font-size:12px"><div style="font-weight:bold">Javier González Platas</div><div>Research_ID: I-1937-2015</div><div>Orcid: 0000-0003-3339-2998 </div></div><div style="color:rgb(61,61,61);font-family:Heebo,sans-serif;font-size:12px"><br></div><div style="color:rgb(61,61,61);font-family:Heebo,sans-serif;font-size:12px"><img src="https://static.ull.es/marca/logo-ull-firma.png" title="Universidad de La Laguna" style="border:0px;vertical-align:middle;max-width:100%;height:auto;width:150px"></div><div style="color:rgb(61,61,61);font-family:Heebo,sans-serif;font-size:12px"><br></div><div style="font-family:Heebo,sans-serif;font-size:12px;color:rgb(92,6,140)"><div style="font-weight:bold">Departamento de Física</div><div>Avda. Astrofísico Fco. Sánchez s/n<br></div><div><div>Apartado 456<br></div><div>38200 La Laguna. S/C de Tenerife</div></div><div><br></div><div><div>T. 922 318 251</div><div>M. 629 080 140</div></div><div><hr style="height:0px;margin:12px 0px;border-right-width:0px;border-bottom-width:0px;border-left-width:0px;border-top-style:solid;border-top-color:rgb(235,235,235);clear:both"></div><div style="color:rgb(186,190,193);font-size:11px"><a href="https://www.ull.es/informacion-sobre-web-institucional/#aviso-confidencialidad" style="background-color:transparent;color:rgb(186,190,193);text-decoration:none" target="_blank">Aviso de confidencialidad</a></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mar, 29 dic 2020 a las 8:42, Bhumika Longakshi (<<a href="mailto:longakshi_bhumika@iitgn.ac.in">longakshi_bhumika@iitgn.ac.in</a>>) escribió:<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">Dear All,<div><br></div><div>I have been trying to do AIMD simulation but it is giving me an error message: Error while parsing atomic position card. I checked for the tabs. Still it's not working.</div><div><br></div><div>Below is the input script and the output message. Can you please help me with this? </div><div><br></div><div>P.S. atomic positions are generated by MLIP(machine learning interatomic potential).</div><div>----------------------------------------------------------------------------------------------------------------</div><div>&CONTROL<br> calculation = "md"<br> dt = 1.03353e+01<br> max_seconds = 6.04800e+05<br> nstep = 5000<br> pseudo_dir = "01/"<br>/<br><br>&SYSTEM<br> a = 1.21168e+01<br> degauss = 1.00000e-02<br> ecutrho = 1.00000e+02<br> ecutwfc = 2.50000e+01<br> ibrav = 2<br> nat = 108<br> nosym = .TRUE.<br> ntyp = 1<br> occupations = "smearing"<br> smearing = "gaussian"<br>/<br><br>&ELECTRONS<br> conv_thr = 1.00000e-06<br> electron_maxstep = 200<br> mixing_beta = 7.00000e-01<br> startingpot = "atomic"<br> startingwfc = "atomic+random"<br>/<br><br>&IONS<br> ion_dynamics = "verlet"<br> ion_temperature = "rescaling"<br> tempw = 9.00000e+02<br>/<br><br>K_POINTS {gamma}<br><br>ATOMIC_SPECIES<br>Al 26.98154 Al.pbe-n-kjpaw_psl.1.0.0.UPF<br><br>ATOMIC_POSITIONS {angstrom}<br>Al -0.019304 -0.015013 0.010831<br>Al 2.047581 2.049752 -0.008928<br>Al 2.032422 0.005138 2.058013<br>Al 0.015111 2.044265 2.052135<br>Al 4.111285 -0.018579 -0.015015<br>Al 4.105976 2.051823 2.067262<br>Al 6.150195 2.054854 -0.01671<br>Al 6.144809 -0.01739 2.048374<br>Al 8.211846 -0.00045 -0.013606<br>Al 8.182433 2.057236 2.045089<br>Al 10.254769 2.045467 0.008821<br>Al 10.264205 0.008206 2.04268<br>Al 0.003975 4.107996 0.019502<br>Al 2.057302 4.107879 2.056998<br>Al 4.090734 4.096209 0.011224<br>Al 6.143916 4.086272 2.050924<br>Al 8.214004 4.098716 0.002017<br>Al 10.240494 4.083483 2.067897<br>Al 2.044139 6.139249 0.01919<br>Al -0.016631 6.153403 2.06558<br>Al -0.009098 8.213784 0.002514<br>Al 2.058727 8.208501 2.063485<br>Al 4.113743 6.163618 2.035244<br>Al 4.112652 8.203328 0.010111<br>Al 6.148284 6.138893 -0.006874<br>Al 8.183405 6.148578 2.047148<br>Al 6.139283 8.191426 2.045938<br>Al 8.195856 8.211126 -0.007079<br>Al 10.242441 6.166466 0.001196<br>Al 10.241260 8.186708 2.038669<br>Al 2.047793 10.264784 -0.015139<br>Al -0.014692 10.230724 2.058361<br>Al 4.099587 10.251909 2.064151<br>Al 6.157400 10.266942 0.015717<br>Al 8.201743 10.259686 2.034231<br>Al 10.245984 10.249926 0.000239<br>Al 0.000365 -0.001507 4.118185<br>Al 2.058243 2.050563 4.115804<br>Al 4.084042 -0.009743 4.083123<br>Al 6.145942 2.031133 4.109144<br>Al 8.186237 0.005226 4.097205<br>Al 10.244970 2.048536 4.088434<br>Al 0.016895 4.095188 4.08823<br>Al 4.085362 4.104124 4.105891<br>Al 8.215571 4.095251 4.087839<br>Al 2.051493 6.139435 4.100993<br>Al -0.006437 8.196794 4.112795<br>Al 4.102804 8.210243 4.110842<br>Al 6.160259 6.139267 4.100548<br>Al 8.212031 8.190799 4.102793<br>Al 10.263298 6.133536 4.088984<br>Al 2.064991 10.254136 4.090935<br>Al 6.147717 10.265163 4.106304<br>Al 10.249628 10.233958 4.098251<br>Al 2.053700 0.011150 6.138892<br>Al -0.011474 2.056464 6.137808<br>Al 0.010174 0.006157 8.210316<br>Al 2.031393 2.062772 8.202339<br>Al 4.092383 2.062795 6.157018<br>Al 4.088042 0.013897 8.214884<br>Al 6.165218 -0.011020 6.139677<br>Al 8.215867 2.050622 6.138463<br>Al 6.163465 2.050171 8.188127<br>Al 8.213150 -0.003669 8.200221<br>Al 10.252315 0.011271 6.154731<br>Al 10.260395 2.043591 8.190801<br>Al 2.047774 4.115534 6.137655<br>Al 0.009163 4.106920 8.194756<br>Al 4.108816 4.103321 8.190888<br>Al 6.145034 4.087622 6.134046<br>Al 8.209292 4.108999 8.198555<br>Al 10.233309 4.093596 6.142322<br>Al -0.011954 6.141899 6.156176<br>Al l2.055716 8.213606 6.14222<br>Al 2.046080 6.155272 8.208053<br>Al 0.002817 8.186657 8.213507<br>Al 4.113888 6.145853 6.138238<br>Al 4.106321 8.207867 8.207658<br>Al 8.185665 6.158977 6.149768<br>Al 6.146868 8.210509 6.158372<br>Al 6.138556 6.133130 8.197322<br>Al 8.201086 8.201786 8.195151<br>Al 10.251928 8.212412 6.149211<br>Al 10.241080 6.137291 8.183422<br>Al 0.012389 10.247497 6.151637<br>Al 2.036498 10.266517 8.192477<br>Al 4.106546 10.266497 6.168154<br>Al 8.207563 10.262149 6.159353<br>Al 6.154013 10.232229 8.205042<br>Al 10.256583 10.235411 8.188962<br>Al 2.047744 -0.017449 10.259278<br>Al -0.001310 2.054730 10.258126<br>Al 4.097110 2.041779 10.251955<br>Al 6.147276 0.016564 10.240937<br>Al 8.203394 2.030167 10.233038<br>Al 10.267482 -0.014202 10.256217<br>Al 2.038256 4.110937 10.259109<br>Al 6.165746 4.115027 10.247362<br>Al 10.23776 4.116339 10.241996<br>Al 0.011194 6.133624 10.236025<br>Al 2.039293 8.183888 10.241094<br>Al 4.090601 6.155624 10.243470<br>Al 8.210872 6.135178 10.247665<br>Al 6.139053 8.191881 10.258778<br>Al 10.248561 8.211812 10.262946<br>Al 0.004060 10.255766 10.262267<br>Al 4.085020 10.258214 10.252377<br>Al 8.201189 10.257353 10.244641<br></div><div>------------------------------------------------------------------------------------------------------------------------ <br>[eval_infix.c] A parsing error occurred<br>helper string:<br>l2.055716<br>error code: <br>Error: invalid token: l<br><br><br> Program PWSCF v.6.6 starts on 29Dec2020 at 13: 1:45 <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" target="_blank">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" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Serial version<br> Fft bands division: nmany = 1<br> Waiting for input...<br> Reading input from standard input<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine card_atomic_positions (1):<br> Error while parsing atomic position card.<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div><div>-------------------------------------------------------------------------------------------------------------</div><div><br></div><div dir="ltr"><div dir="ltr"><i><font face="georgia, serif">Thanks and Regards,</font></i><div><i><font face="georgia, serif">Bhumika Longakshi </font></i></div><div><i><font face="georgia, serif">M.Tech. Student</font></i></div><div><i><font face="georgia, serif">Department of Material Science and Engineering</font></i></div><div><i><font face="georgia, serif">Indian Institute of Technology, Gandhinagar</font></i></div><div><p class="MsoNormal" style="text-align:justify"><span lang="EN" style="line-height:115%"><i><font face="georgia, serif">Palaj,
Gandhinagar - 382355</font></i><font face="Times New Roman, serif" style="font-size:12pt"></font></span></p></div></div></div></div>
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