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what information do you want to obtain ?<br>
is the result you get stable (in the sense that does not change
significantly) if you increase the number of k-points or vary
degauss a bit ? <br>
pdos are a (quite) arbitrary way of decomposing dos in atomic and
angular contributions. don't overestimate their information content.
don't believe in exact numbers, but try to get a feeling of the
trends..<br>
believe in the results to the extent they do not depend seriously on
the details of the calculations. <br>
<br>
hope this helps<br>
<br>
stefano<br>
<br>
donsity of state, projected densi<br>
On 06/03/2012 04:37 PM, Peng Chen wrote:
<blockquote
cite="mid:CAP_5U0cbZs-t8miJ4=ydtZ8XWL1=vmGub_+4oxfovRH197Ds0g@mail.gmail.com"
type="cite">
<pre wrap="">Dear Stefnao,
Thanks for your reply. Energy convergence (to 0.002 Ry) tests with a series
of ecutwfc, erho, degauss, kpoints parameters have been done (I am not sure
if there are other convergence tests for DOS). The experimental result will
be available later, I just want to make sure I am not doing something wrong
with choosing parameters. Someone told me to compare with all-electron
calculation results. I actually did it with Exciting code, but it was
running for two weeks and a power outage occurred...
On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni <a class="moz-txt-link-rfc2396E" href="mailto:baroni@sissa.it"><baroni@sissa.it></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Peng,
I do not know nor anybody here (nor elsewhere) could. Suppose somebody
does and tells you "3". What use would you do of that info? Would you use
"3" and justify your choice by the advice of Mr. XXX as read on mailing
list YYY?
The correct way to proceed is: 1) form an idea of the level of accuracy
you need; 2) perform a convergence test until your target accuracy is met;
3) stop there and don't ask for more accuracy than you actually need,
unless you want to test a specific algorithm/code and your level of
understanding of it.
Good luck!
SB
On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:
Dear QE users,
I tried several dos/pdos calculations with different parameters listed in
the table below. The results are a little different.
I am not sure which result is more reliable when the experimental results
are not available.
scf
nscf
1. dos/pdos smearing (mv,degauss=0.01) tetrahedra
2. dos/pdos smearing (mv,degauss=0.01) smearing
(mv,degauss=0.01)
3. dos tetrahedra
tetrahedra
pdos smearing (mv,degauss=0.01) smearing
(mv,degauss=0.01)
--
Best Regards.
Peng
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Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
<a class="moz-txt-link-freetext" href="http://stefano.baroni.me">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) /
stefanobaroni (skype)
La morale est une logique de l'action comme la logique est une morale de
la pensée - Jean Piaget
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