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<p>Hi,</p>
<p>set MAX_SCF 20 and OUTER_SCF%MAX_SCF 5. MAX_SCF should usually
not be larger than 20 or 30 for OT. Also make sure that EPS_SCF is
the same as OUTER_SCF%EPS_SCF. With these settings the scf should
converge quickly.</p>
<p>Why do you have PERIODIC NONE? With this setting you have a
cluster and not a crystal, is this intentional? If so, why do you
perform a cell optimization?</p>
<p>Cheers,</p>
<p>Fabian<br>
</p>
<div class="moz-cite-prefix">On 29.10.2021 13:05, sumit agrawal
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CALSDoYYVrDMy9zXhKZM2ocQhjakE5U1q6Ve_YPzFPu1xjjUnKw@mail.gmail.com">
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<div dir="ltr">Hii,<br>
<div><br>
</div>
<div>I am trying to optimize the n2 lattice in cp2k using the
GAPW method. My outer SCF steps are 20 and max scf iteration
is 400. Now my calculation is in step 20 and it doesn't seem
to converge yet. Should I increase both the values or Is there
any issue in my input file? I have attached the input and
output files.</div>
<div><br>
</div>
<div>Can anybody suggest how I can resolve this?</div>
<div><br>
</div>
<div> </div>
</div>
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