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<p><font size="-1"><font face="Comic Sans MS">Hi Mauricio,</font></font></p>
<p><font size="-1"><font face="Comic Sans MS">Which version of QE
are you using?</font></font></p>
<p><font size="-1"><font face="Comic Sans MS">I have found the same
problem with paw pseudopotentials (H.pbe-kjpaw_psl.1.0.0.UPF,
N.pbe-n-kjpaw_psl.1.0.0.UPF and O.</font></font><font
size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS">pbe-n-kjpaw_psl.1.0.0.UPF) using
versions prior to 6.3. <br>
</font></font></font></font></p>
<p><font size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS">With the version 6.3 this pseudos the
simulation runs. With the others I had the same error. I
changed the pseudo to </font></font></font></font><font
color="#000000"><font size="-1"><font face="Comic Sans MS"><font
size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS"><font color="#3333ff">H.pbe-kjpaw_psl.0.1.UPF
to check and I found that the simulations ended
without problem. I don't know exactly why the last
version of pseudos doesn't work in previous
versions of espresso.</font></font></font></font></font></font></font></font></p>
<p><font color="#000000"><font size="-1"><font face="Comic Sans MS"><font
size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS"><font color="#3333ff">Cheers <br>
</font></font></font></font></font></font></font></font></p>
<p><font color="#000000"><font size="-1"><font face="Comic Sans MS"><font
size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS"><font color="#3333ff">Rubén</font></font></font></font></font></font></font></font></p>
<p><font size="-1" color="#000000"><font face="Comic Sans MS"><font
size="-1"><font face="Comic Sans MS"><font size="-1"><font
face="Comic Sans MS"><br>
</font></font></font></font></font></font></p>
<div class="moz-cite-prefix"><font color="#000000">On 11/04/2019
13:24, Mauricio Rincón Bonilla wrote:<br>
</font></div>
<blockquote type="cite"
cite="mid:CANuFsv05pMckk-RV2qAX1eGdgJARsXs=6SV2QVY51fXLnMr4TQ@mail.gmail.com"><font
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<div dir="ltr"><font color="#000000">Hi!</font>
<div><font color="#000000">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:</font></div>
<div><font color="#000000"><br clear="all">
</font>
<div>
<div><font color="#000000"># ERROR IN:
iotk_scan_begin (iotk_scan.f90:182)</font></div>
<div><font color="#000000"># CVS Revision:
1.23Â </font></div>
<div><font color="#000000"># FROM IOTK LIBRARY,
VERSION 1.2.0</font></div>
<div><font color="#000000"># CVS Revision:
1.23Â </font></div>
<div><font color="#000000"># CVS Revision:
1.23Â </font></div>
<div><font color="#000000"># UNRECOVERABLE ERROR
(ierr=-1)</font></div>
<div><font color="#000000"># Tag not found</font></div>
<div><font color="#000000"># Tag not found</font></div>
<div><font color="#000000"># Tag not found</font></div>
<div><font color="#000000"># CVS Revision:
1.23Â </font></div>
<div><font color="#000000">namel=PP_GIPAW_CORE_ORBITALS</font></div>
</div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">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:</font></div>
<div><font color="#000000"><br>
</font></div>
<div>
<div><font color="#000000">&control</font></div>
<div><font color="#000000"> calculation =
'vc-relax'</font></div>
<div><font color="#000000">Â restart_mode =
'from_scratch'</font></div>
<div><font color="#000000"> prefix    =
'Li2O'</font></div>
<div><font color="#000000"> pseudo_dir  =
'/home/espresso/pseudo'</font></div>
<div><font color="#000000"> outdir    =
'.'</font></div>
<div><font color="#000000"> wf_collect  =
.true.</font></div>
<div><font color="#000000"> tprnfor   =
.true.</font></div>
<div><font color="#000000"> tstress   =
.true.</font></div>
<div><font color="#000000">/</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">&system</font></div>
<div><font color="#000000">Â nat =Â Â Â 12</font></div>
<div><font color="#000000">Â ntyp =Â Â Â 2</font></div>
<div><font color="#000000">Â ibrav =Â Â 0</font></div>
<div><font color="#000000"> ecutwfc   =Â
40</font></div>
<div><font color="#000000"> ecutrho   =
320</font></div>
<div><font color="#000000">Â occupations =
'smearing'</font></div>
<div><font color="#000000"> smearing  =
'gauss'</font></div>
<div><font color="#000000"> degauss   =Â
 0.001</font></div>
<div><font color="#000000">/</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">&electronsÂ
 Li   4.06230615  4.06230615 Â
1.35410205</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">K_POINTS automatic</font></div>
<div><font color="#000000">Â 3 3 3Â Â 0 0 0</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Â diagonalizationÂ
= 'david'</font></div>
<div><font color="#000000">Â electron_maxstep =
100</font></div>
<div><font color="#000000"> conv_thr_init Â
=Â Â 1.0e-3</font></div>
<div><font color="#000000"> conv_thr  Â
  =  1.0e-6</font></div>
<div><font color="#000000">/</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">&IONS</font></div>
<div><font color="#000000">Â Â ion_dynamics =
'bfgs' ,</font></div>
<div><font color="#000000">/</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">&CELL</font></div>
<div><font color="#000000">Â Â cell_dynamics =
'bfgs' ,</font></div>
<div><font color="#000000">Â Â press = 500.00</font></div>
<div><font color="#000000">/</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">ATOMIC_SPECIES</font></div>
<div><font color="#000000">OÂ 15.9994Â
O.pbe-n-kjpaw_psl.1.0.0.UPF</font></div>
<div><font color="#000000">Li 6.44   Â
Li.pbe-s-kjpaw_psl.1.0.0.UPF</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">CELL_PARAMETERS
(Angstrom)</font></div>
<div><font color="#000000">Â Â 5.41640820Â Â
0.00000000Â Â 0.00000000</font></div>
<div><font color="#000000">Â Â 0.00000000Â Â
5.41640820Â Â 0.00000000</font></div>
<div><font color="#000000">Â Â 0.00000000Â Â
0.00000000Â Â 5.41640820</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">ATOMIC_POSITIONS
(Angstrom)</font></div>
<div><font color="#000000">Â Â OÂ Â Â
 2.70820410  2.70820410  0.00000000</font></div>
<div><font color="#000000">Â Â OÂ Â Â
 2.70820410  0.00000000  2.70820410</font></div>
<div><font color="#000000">Â Â OÂ Â Â
 0.00000000  2.70820410  2.70820410</font></div>
<div><font color="#000000">Â Â OÂ Â Â
 0.00000000  0.00000000  0.00000000</font></div>
<div><font color="#000000">  Li  Â
4.06230615Â Â 1.35410205Â Â 4.06230615</font></div>
<div><font color="#000000">  Li  Â
1.35410205Â Â 1.35410205Â Â 4.06230615</font></div>
<div><font color="#000000">  Li  Â
1.35410205Â Â 4.06230615Â Â 1.35410205</font></div>
<div><font color="#000000">  Li  Â
4.06230615Â Â 4.06230615Â Â 4.06230615</font></div>
<div><font color="#000000">  Li  Â
4.06230615Â Â 1.35410205Â Â 1.35410205</font></div>
<div><font color="#000000">  Li  Â
1.35410205Â Â 1.35410205Â Â 1.35410205</font></div>
<div><font color="#000000">  Li  Â
1.35410205Â Â 4.06230615Â Â 4.06230615</font></div>
</div>
<div>
<div><font color="#000000">  Li  Â
4.06230615Â Â 4.06230615Â Â 1.35410205</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">K_POINTS automatic</font></div>
<div><font color="#000000">Â 3 3 3Â Â 0 0 0</font></div>
</div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Thanks!!</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000">Cheers,</font></div>
<div><font color="#000000">Mauricio</font></div>
<div><font color="#000000"><br>
</font></div>
<div><font color="#000000"><br>
</font></div>
<font color="#000000">-- <br>
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<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 size="4" face="Calibri"><span
style="font-size:15px"><span
style="font-family:Helvetica;font-size:12px">
<div><span
style="font-family:Calibri;font-size:15px">Postdoc
Fellow<br>
<b>BCAM - </b>Basque
Center for Applied
Mathematics<br>
Alameda de Mazarredo,
14<br>
E-48009 Bilbao, Basque
Country - Spain<br>
Tel. +34 946 567 842</span></div>
<div><font size="4"
face="Calibri"><span
style="font-size:15px"><a
href="mailto:mrincon@bcamath.org" target="_blank" moz-do-not-send="true">mrincon@bcamath.org</a>
| <a
href="http://www.bcamath.org/mrincon"
target="_blank"
moz-do-not-send="true">www.bcamath.org/mrincon</a></span></font></div>
<div><font size="4"
face="Calibri"><span
style="font-size:15px"><b><i><br>
</i></b></span></font></div>
<div><span
style="font-family:Calibri;font-size:15px"><b><i>(</i></b><i>matematika
mugaz bestalde<b>)</b></i></span></div>
</span></span></font></div>
</span></span></div>
</span>
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<pre class="moz-quote-pre" wrap=""><font color="#000000">_______________________________________________
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<pre class="moz-signature" cols="72">--
Rubén Soria Martinez
PhD Student
Insitut de Physique et Chimie des Matériaux de Strasbourg (IPCMS).
23 Rue du Loess
STRASBOURG
67034 France
TEL: +33 (0) 769289329</pre>
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