<div dir="ltr"><div class="gmail_quote"><div dir="ltr" class="gmail_attr"><br></div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Hi!<div>I'm relatively new to QE, but have been able to run small systems without any problem so far. However, I'm having issues with all of the Lithium PPs from the PS library. For some reason, the iotk routine is unable to correctly read these PP, and always ends with the error message:</div><div><br clear="all"><div><div># ERROR IN: iotk_scan_begin (iotk_scan.f90:182)</div><div># CVS Revision: 1.23 </div><div># FROM IOTK LIBRARY, VERSION 1.2.0</div><div># CVS Revision: 1.23 </div><div># CVS Revision: 1.23 </div><div># UNRECOVERABLE ERROR (ierr=-1)</div><div># Tag not found</div><div># Tag not found</div><div># Tag not found</div><div># CVS Revision: 1.23 </div><div>namel=PP_GIPAW_CORE_ORBITALS</div></div><div><br></div><div>This is for a simple vc-relax calculation for Li2O. I see the Oxygen PP is read correctly, but when the Li PP is going to be read (regardless of which one I choose), this error comes up. Here's a sample input file:</div><div><br></div><div><div>&control</div><div> calculation = 'vc-relax'</div><div> restart_mode = 'from_scratch'</div><div> prefix = 'Li2O'</div><div> pseudo_dir = '/home/espresso/pseudo'</div><div> outdir = '.'</div><div> wf_collect = .true.</div><div> tprnfor = .true.</div><div> tstress = .true.</div><div>/</div><div><br></div><div>&system</div><div> nat = 12</div><div> ntyp = 2</div><div> ibrav = 0</div><div> ecutwfc = 40</div><div> ecutrho = 320</div><div> occupations = 'smearing'</div><div> smearing = 'gauss'</div><div> degauss = 0.001</div><div>/</div><div><br></div><div>&electrons Li 4.06230615 4.06230615 1.35410205</div><div><br></div><div>K_POINTS automatic</div><div> 3 3 3 0 0 0</div><div><br></div><div> diagonalization = 'david'</div><div> electron_maxstep = 100</div><div> conv_thr_init = 1.0e-3</div><div> conv_thr = 1.0e-6</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = 'bfgs' ,</div><div>/</div><div><br></div><div>&CELL</div><div> cell_dynamics = 'bfgs' ,</div><div> press = 500.00</div><div>/</div><div><br></div><div>ATOMIC_SPECIES</div><div>O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>Li 6.44 Li.pbe-s-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>CELL_PARAMETERS (Angstrom)</div><div> 5.41640820 0.00000000 0.00000000</div><div> 0.00000000 5.41640820 0.00000000</div><div> 0.00000000 0.00000000 5.41640820</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS (Angstrom)</div><div> O 2.70820410 2.70820410 0.00000000</div><div> O 2.70820410 0.00000000 2.70820410</div><div> O 0.00000000 2.70820410 2.70820410</div><div> O 0.00000000 0.00000000 0.00000000</div><div> Li 4.06230615 1.35410205 4.06230615</div><div> Li 1.35410205 1.35410205 4.06230615</div><div> Li 1.35410205 4.06230615 1.35410205</div><div> Li 4.06230615 4.06230615 4.06230615</div><div> Li 4.06230615 1.35410205 1.35410205</div><div> Li 1.35410205 1.35410205 1.35410205</div><div> Li 1.35410205 4.06230615 4.06230615</div></div><div><div> Li 4.06230615 4.06230615 1.35410205</div><div><br></div><div>K_POINTS automatic</div><div> 3 3 3 0 0 0</div></div><div><br></div><div>Thanks!!</div><div><br></div><div>Cheers,</div><div>Mauricio</div><div><br></div><div><br></div>-- <br><div dir="ltr" class="m_-2864567185621765783gmail_signature">
<div>
<span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium"><div><span><span style="font-size:12px"><div style="font-size:12px"><span style="font-size:15px;font-family:Calibri">Mauricio Rincon Bonilla</span></div><div><font face="Calibri" size="4"><span style="font-size:15px"><span style="font-family:Helvetica;font-size:12px"><div><span style="font-family:Calibri;font-size:15px"><font color="#31557F">Postdoc Fellow<br></font><b>BCAM - <font color="#284FAE"></font></b><font color="#1769FD"><font color="#1C48E9">Basque Center for Applied Mathematics</font><br></font>Alameda de Mazarredo, 14<br>E-48009 Bilbao, Basque Country - Spain<br>Tel. +34 946 567 842</span></div><div><font face="Calibri" size="4"><span style="font-size:15px"><a href="mailto:mrincon@bcamath.org" target="_blank">mrincon@bcamath.org</a> | <a href="http://www.bcamath.org/mrincon" target="_blank">www.bcamath.org/mrincon</a></span></font></div><div><font face="Calibri" color="#7F7F7F" size="4"><span style="font-size:15px"><b><i><br></i></b></span></font></div><div><span style="font-family:Calibri;font-size:15px"><font color="#7F7F7F"><b><i>(</i></b><i></i></font><i><font color="#0041F1">matematika</font><font color="#7F7F7F"> mugaz bestalde<b>)</b></font></i></span></div></span></span></font></div></span></span></div></span>
</span>
</div>
</div></div></div></div></div></div></div>
</div><br clear="all"><div><br></div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;font-size:medium">
</span>
</div>
</div></div>