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<div class="moz-cite-prefix">Also, find your pseudos here and get a
reliable estimate:<br>
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<div class="moz-cite-prefix"><a class="moz-txt-link-freetext" href="https://www.materialscloud.org/discover/sssp/">https://www.materialscloud.org/discover/sssp/</a></div>
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<div class="moz-cite-prefix"> nicola</div>
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<div class="moz-cite-prefix">On 11/02/2021 10:34, SOUMYAKANTA PANDA
via users wrote:<br>
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<blockquote type="cite"
cite="mid:CALjPOz0MC7VVRupP+-7pF7E7DCvncUstBstCLWP43N8b_sOx7w@mail.gmail.com">
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<div class="gmail_default" style="font-family:garamond,times new
roman,serif;font-size:large">Dear Hadibandhu Moharana</div>
<div class="gmail_default" style="font-family:garamond,times new
roman,serif;font-size:large">First try to converge the ground
state energy by relaxing your system by varying the cutoff
energy. Then you can easily find your required cutoff energy.</div>
<div class="gmail_default" style="font-family:garamond,times new
roman,serif;font-size:large"><br>
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data-smartmail="gmail_signature">
<div dir="ltr"><font face="garamond, times new roman, serif">Best
Regards,</font>
<div><font face="garamond, times new roman, serif">Soumyakanta
Panda</font></div>
<div><font face="garamond, times new roman, serif">Research
Scholar</font></div>
<div><font face="garamond, times new roman, serif">Nano
Magnetism and Magnetic Materials Laboratory</font></div>
<div><font face="garamond, times new roman, serif">IIT
Bhubaneswar </font></div>
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<div dir="ltr" class="gmail_attr">On Thu, Feb 11, 2021 at 9:45
AM Hadibandhu Moharana <<a
href="mailto:moharanahadibandhu5@gmail.com"
moz-do-not-send="true">moharanahadibandhu5@gmail.com</a>>
wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="auto">Hello,
<div dir="auto"> I am trying to study a system
consisting of Li,Cl and O. I am using pseudopotentials of
PAW(pbe) type for Li,Cl and O with suggest minimum
wavefunction cutoffs 78Ry, 36Ry and 47Ry respectively.</div>
<div dir="auto"> From the literatures , it is clear
that everyone is using cutoff less than 50Ry, but I found
that total energy is conserved for a cutoff of 80Ry from
scf calculations. </div>
<div dir="auto"> In this case, what cutoff should
I use?</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">Thanks</div>
</div>
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<pre class="moz-quote-pre" wrap="">_______________________________________________
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