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Hi,<br>
looking at your input file, you specify the lattice parameter twice,
just like the Error says - once with ABC and the angles, and the
second time in CELL_PARAMETERS. It probably worked in 5.0.1 because
it ignored one of the two (or overwrote one with the other). This
could be a problem if the two are different as it is not obvious
which will be used. I assume, this is why the new version complains
now to not allow any confusion.<br>
<br>
Just follow the instructions from
<a class="moz-txt-link-freetext" href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html</a>:<br>
<br>
"For ibrav=0 specify the lattice vectors in CELL_PARAMETERS,
optionally the lattice parameter alat = celldm(1) (in a.u.) or = A
(in Angstrom), or else it is taken from CELL_PARAMETERS"<br>
<br>
And delete or comment out ABC and the angles in &system<br>
Flo<br>
<br>
--<br>
Florian Brown-Altvater<br>
PhD Candidate<br>
Neaton group<br>
UC Berkeley/LBNL<br>
<br>
<br>
<div class="moz-cite-prefix">Am 20.05.2015 um 15:01 schrieb Saeed
Kazemiabnavi:<br>
</div>
<blockquote
cite="mid:CAOpE5L3u9tFR9u+AGeHBv7z9zs1XD2KbAojCH-AyfozX81j09Q@mail.gmail.com"
type="cite">
<div dir="ltr">Hello,
<div><br>
</div>
<div>I have started using QE version 5.1.2. Previously, I have
been working with version 5.0.1. I was trying to run one of my
input files on version 5.1.2 but it keeps giving me this
error:</div>
<div><br>
</div>
<div><i>Error in routine cell_base_init (2): </i></div>
<div><i>lattice parameter specified twice</i><br>
</div>
<div><br>
</div>
<div>The input file runs on 5.0.1 without any error. Can someone
please help me resolve this issue? The input and output files
are attached.</div>
<div><br>
</div>
<div>Thanks.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Saeed</div>
</div>
<br>
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<br>
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