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there is no need for the number of pools to be a whole divisor of
the number of k-point. This would produce the optimal balance but is
not necessary. The k-points are distributed across pools as evenly
as possible so that there is at most one kpoint difference (example:
10 kpoints in 4 pools are distributed as 3,3,2,2).<br>
<br>
The number of points that matters is the number that the code needs
to compute: that is the number of inequivalent point AFTER the
symmetry checks have been performed in a scf run, and the number of
points given in input in the case of a nscf calculation. <br>
<br>
stefano<br>
SISSA and DEMOCRITOS<br>
<br>
On 04/14/2011 02:05 AM, shu xu wrote:
<blockquote
cite="mid:BANLkTiktmMK5323E=oRE3WoaOts=S2BrKg@mail.gmail.com"
type="cite">
<pre wrap="">Hi,
How should I set up npool for nscf?
Shall I use an integer which is divided exactly by the number of K_POINTS in
scf or an integer
which is divided exactly by the number of k points along the k-path I choose
for the band structure?
Shu
NCSU
PHD
Physics
On Wed, Apr 13, 2011 at 1:40 PM, Paolo Giannozzi <a class="moz-txt-link-rfc2396E" href="mailto:giannozz@democritos.it"><giannozz@democritos.it></a>wrote:
</pre>
<blockquote type="cite">
<pre wrap="">
On Apr 13, 2011, at 14:10 , Eduardo Ariel Menendez Proupin wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Does it makes sense to use npool in a non self consistent calculation
(for DOS) with pw.x ?
</pre>
</blockquote>
<pre wrap="">
it should - P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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