or you can take off the option lda_plus_u_kind since it is introduced in <br>the later versions (starting from 5.0 I think).<br>regards,<br>Alex <br><br><br><div class="gmail_quote">2013/3/11 Abdeslam HOUARI <span dir="ltr"><<a href="mailto:abdeslam.houari@gmail.com" target="_blank">abdeslam.houari@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div>Dear Franco;<br></div>I took your input just for a little test (I'm using the 5.0.1 version), and the only error that I got is about the lack of the ATOMIC_POSITIONS card! <br>
</div>When I use it (with the same settings lda_plus_u and lda_plus_u_kind) for a bulk TiO2 rutile structure, the calculation is running perfectly without any problem !!! So it seems that indeed, there is problem with the 4.3.2 version and the LDA+U... try to work with <span lang="en"><span>later version</span></span><br>
<br></div>Best regards<br><br></div>Abdeslam Houari<br></div>Dpt Physics<br></div>Univ-Bejaia<br></div>Algeria<br> </div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/3/11 Franco Bonafé <span dir="ltr"><<a href="mailto:francobonafe@gmail.com" target="_blank">francobonafe@gmail.com</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">Hi<div><br></div><div>I am trying to optimize a rutile surface using LDA+U. I keep getting the same error in the output file:</div>
<div><div><br></div><div><i>from read_namelists : error # 19</i></div><div><i> reading namelist system </i></div>
<div><i> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</i></div><div><i><br></i></div><div><i> stopping ...</i></div><div><br></div><div>I am using Quantum Espresso 4.3.2. If anyone can shed some light on this issue, it'd be appreciated.</div>
<div>I include some of the input file here.</div><div>Thank you all.</div><div><br></div><div>Franco Bonafé </div><div><br></div><div><div> &CONTROL</div><div> calculation = 'relax' ,</div><div>
restart_mode = 'from_scratch' ,</div><div> outdir = '/home/eleiva/scratch/Franco/tmp' ,</div><div> pseudo_dir = '/home/eleiva/scratch/Franco/espresso/pseudo/' ,</div>
<div> /</div><div> &SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 17.336,</div><div> nat = 48,</div><div> ntyp = 2,</div><div>
ecutwfc = 28 ,</div><div> ecutrho = 130 ,</div><div> occupations = 'smearing' ,</div><div> degauss = 0.03 ,</div><div> lda_plus_u = .true. ,</div>
<div> lda_plus_u_kind = 0 ,</div><div> Hubbard_U(2) = 3.5,</div><div> /</div><div> &ELECTRONS</div><div> electron_maxstep = 300,</div><div> conv_thr = 1.0d-8 ,</div>
<div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.7 ,</div><div> diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs' ,</div>
<div> /</div><div>CELL_PARAMETERS alat </div><div> 1.000000000 0.000000000 0.000000000 </div><div> 0.000000000 1.000000000 0.000000000 </div><div> 0.000000000 0.000000000 1.734030957 </div><div>
ATOMIC_SPECIES</div><div> Ti 47.86700 Ti.pz-sp-van_ak.UPF </div><div> O 15.99940 O.pz-van_ak.UPF </div></div><span><font color="#888888"><div><br></div>-- <br><span style="border-collapse:collapse"><font face="georgia, serif"><div style="font-size:13px">
<span style="color:rgb(34,34,34)">Franco P. Bonafé</span></div><div><div style="color:rgb(34,34,34)"><font size="1"><i>BSc Chemistry Student/Scholar</i></font></div>
<div style="color:rgb(34,34,34)"><i><font size="1">Department of Physical Chemistry</font></i></div><div style="color:rgb(34,34,34)"><i><font size="1">National University of Córdoba</font></i></div>
<div style="color:rgb(34,34,34)"><font size="1"><i>Argentina</i></font></div></div><div style="color:rgb(34,34,34)"><font size="1"><i><br></i></font></div>
<div style="color:rgb(34,34,34)"><font size="1"><i>+57 9 0351 15 5472791</i></font></div><div style="color:rgb(34,34,34)"><font size="1"><i><a href="mailto:fbonafe@fcq.unc.edu.ar" target="_blank">fbonafe@fcq.unc.edu.ar</a></i></font></div>
</font></span>
</font></span></div>
<br></div></div><div class="im">_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></div></blockquote></div><span class="HOEnZb"><font color="#888888"><br><br clear="all"><br>-- <br><div dir="ltr">
<font><span style="font-family:verdana,sans-serif">==============================================</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">Abdesalem HOUARI</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">-------------------------------------------------------------------------------------------</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">Department of physics, Theoretical Physics Laboratory</span><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">University of Bejaia-06000. Algeria.</span><br style="font-family:verdana,sans-serif">
<span style="font-family:verdana,sans-serif">E-mail: </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=abdeslam.houari@univ-bejaia.dz" target="_blank">abdeslam.houari@univ-bejaia.dz</a><span style="font-family:verdana,sans-serif"> & </span><a style="font-family:verdana,sans-serif" href="http://fr.mc274.mail.yahoo.com/mc/compose?to=habdslam@yahoo.fr" target="_blank">habdeslam@gmail.com</a><br style="font-family:verdana,sans-serif">
<a style="font-family:verdana,sans-serif" href="https://sites.google.com/site/houariabdeslam/homepage" target="_blank">https://sites.google.com/site/houariabdeslam/homepage</a><br style="font-family:verdana,sans-serif"><span style="font-family:verdana,sans-serif">===============================================</span></font></div>
</font></span></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br>