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my little contribution..<br>
one thing that one can try is to use martyna-tukerman (that should
set the potential reference such that it vanishes for r=\infty )
and add iprint=1 that prints eigenvalues at each iteration. <br>
in this way one can see whether there is some sudden jump in the
eigenvalues and if some of them approach or exceed zero.<br>
<br>
stefano <br>
<br>
On 05/11/2012 12:04 PM, Oliviero Andreussi wrote:
<blockquote cite="mid:4FACE42E.7080903@epfl.ch" type="cite">Just to
make things more reproducible, I rerun some tests with clean
versions of QE, both the svn and the 4.3.2, the latter also using
the gamma only algorithm, you can find the input and outputs
attached. There are some small differences in the numbers, but the
overall effect is the same, the SCF goes nuts. I would like to
stress that the problem is not system specific, the same happens
for the input atomic positions translated or in larger cells, with
or without martyna-tuckerman correction, and the same happens for
many anions (10 out of 60, including OH-), even though all these
tests were performed with a local version of QE. As I said briefly
in the previous email, the local modifications do nothing for this
specific calculations, i.e. anions in vacuum, and actually when
you include a dielectric medium the calculations do converge. I
understand that it is always better to be extremely careful with
local modifications, but after the tests of today I would be even
more confident that the problem is in QE, not in our version.
<br>
<br>
Oliviero
<br>
<br>
On 05/10/2012 10:46 PM, Paolo Giannozzi wrote:
<br>
<blockquote type="cite">It should be helpful to know if the same
phenomenon
<br>
(which seems to me clearly pathological) exists in an
<br>
unmodified version of QE and with K_POINT gamma
<br>
as well.
<br>
<br>
P.
<br>
---
<br>
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
<br>
Phone +39-0432-558216, fax +39-0432-558222
<br>
<br>
<br>
<br>
<br>
</blockquote>
<br>
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