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<p><font size="-1">Hi Yasmin <br>
</font></p>
<p><font size="-1">in &system you should specify the lattice
constant of your cell</font></p>
<p><font size="-1">for example add <br>
</font></p>
<p><font size="-1">celldm(1) = alat_in_bohr_units</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1">atomic positions it is advised to specity units,
in your case I guess coordinates are in alat units so <br>
</font></p>
<p><font size="-1">ATOMIC_POSITIONS {alat} <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1">and the units of CELL_PARAMETERS are almost
surely not angstrom as you specified, most likely alat <br>
</font></p>
<p><font size="-1">so <br>
</font></p>
<p><font size="-1">CELL_PARAMETERS {alat} <br>
</font></p>
<p><font size="-1">the rest of the file looks fine though ecutwfc
is probably too small and as you are using ultrasoft pseudos
you should also specify ecutrho and check the convergence of
calculations with respect to these parameters. <br>
</font></p>
<p><font size="-1"><br>
</font></p>
<p><font size="-1">Pietro </font><br>
</p>
<div class="moz-cite-prefix">On 13/03/19 08:31, yasmin kani wrote:<br>
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<blockquote type="cite"
cite="mid:CAB2AjHns_qoT6VVsRbYiubP+6u5VAsi+sQrXqfAUeqvVYziYUw@mail.gmail.com">
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<div dir="ltr">Hai, everyone i am working with quantum espresso.
when i am working there is a error .how can i solve the
problem<br>
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<br>
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