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<div class="moz-cite-prefix">Dear Ali <br>
<br>
If you use the current development version of qe your input will
work. <br>
<br>
You are probably using the 6.2.1 version and in that version
there was a bug in reading the augmentation part of
pseudopotentials generated using the uspp code. <br>
Previously all those files were in a different format and we were
unaware of the bug. <br>
After I converted all of them in the QE site the bug was fixed
it. <br>
<br>
You can download the development version and run with it <br>
<br>
or download the old versions of the UPF files from these links and
use them with the 6.2.1 version. They should work<br>
<br>
<a class="moz-txt-link-freetext" href="https://send.firefox.com/download/b9cbbcd533/#4AmeG8_GN5niui0eAYifhQ">https://send.firefox.com/download/b9cbbcd533/#4AmeG8_GN5niui0eAYifhQ</a><br>
<br>
<a class="moz-txt-link-freetext" href="https://send.firefox.com/download/921a9659b9/#f-5bDhOGfyMI682HM3zBHg">https://send.firefox.com/download/921a9659b9/#f-5bDhOGfyMI682HM3zBHg</a><br>
<br>
sorry for the inconvenience, regards - Pietro <br>
<br>
<br>
On 04/27/2018 05:05 AM, Ali Kamrani wrote:<br>
</div>
<blockquote type="cite"
cite="mid:622794421.1490493.1524798303658@mail.yahoo.com">
<div style="font-family:Helvetica Neue, Helvetica, Arial,
sans-serif;font-size:13px;">
<div>Dear QE users,</div>
<div><br>
</div>
<div>My final goal is to obtain phonon dispersion of Ti3C2,
however at the very beginning I get the following error:</div>
<div><br>
</div>
<div><span>Error in scalartorealdp</span></div>
<div><span>Too few elements found</span><br>
</div>
<div><span><br>
</span></div>
<div><span>Here is my input:</span></div>
<div><span><br>
</span></div>
<div><span><span>
<div>&control</div>
<div> calculation='vc-relax',</div>
<div> restart_mode='from_scratch',</div>
<div> pseudo_dir = '.',</div>
<div> tprnfor=.true.,</div>
<div> forc_conv_thr= 1.0d-7,</div>
<div> etot_conv_thr= 1.0d-8,</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 0,</div>
<div> nat= 5,</div>
<div> ntyp= 2,</div>
<div> ecutwfc = 70,</div>
<div> ecutrho = 630,</div>
<div> occupations= 'smearing',</div>
<div> smearing= 'mp',</div>
<div> degauss = 0.01,</div>
<div>/</div>
<div>&electrons</div>
<div> diagonalization= 'cg',</div>
<div> conv_thr = 1.0d-12,</div>
<div>/</div>
<div>&ions</div>
<div> ion_dynamics = 'bfgs',</div>
<div>/</div>
<div>&cell</div>
<div> cell_dynamics = 'bfgs',</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> C 12.01 C.pz-van_ak.UPF</div>
<div> Ti 47.867 Ti.pz-sp-van_ak.UPF</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>C 0.6666666666666643 0.3333333333333357
0.5810337763008668</div>
<div>C 0.3333333333333357 0.6666666666666643
0.4189662236991332</div>
<div>Ti 0.0000000000000000 0.0000000000000000
0.5000000000000000</div>
<div>Ti 0.3333333333333357 0.6666666666666643
0.6450254278856442</div>
<div>Ti 0.6666666666666643 0.3333333333333357
0.3549745721143557</div>
<div>CELL_PARAMETERS angstrom</div>
<div> 2.6883951985018508 -1.5514427239055619
0.0000111303329820</div>
<div> -0.0006087877982130 3.1039398992248510
-0.0000197140399680</div>
<div> -0.0000075989189900 0.0001016192400290
16.0000000145770898</div>
<div>K_POINTS AUTOMATIC</div>
<div> 10 10 4 0 0 0</div>
<div><br>
</div>
<div>I assume there is something wrong with
pseudopotentials but could not figure how to solve it.
Could you please point out the problem.</div>
<div><br>
</div>
<div>Thanks,</div>
<div>Ali </div>
<div><br>
</div>
</span><br>
</span></div>
</div>
<br>
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<br>
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