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Dear Hanghui,<br>
<br>
have you try to run the lda+U tests in the tests/ folder? Do they
crash too? Have you tried to run example 25? On my desktop both work
with espresso-4.2.<br>
<br>
<br>
On 07/01/2010 11:45 PM, hanghui chen wrote:
<blockquote
cite="mid:AANLkTil-yllVI_JjKaX739rFySdT2X2hEN5dLoQPKWS6@mail.gmail.com"
type="cite">Dear QE developers,<br>
My previous email which reports a possible bug in the version
4.2 is pending because the attached input and output files are too
large. </blockquote>
<br>
This sounds strange. How big are they? Have you tried to compress them
and send the (g)zipped archive?<br>
<br>
Please try to submit at least the input file, otherwise it is
impossible to understand your problem. <br>
<br>
<blockquote
cite="mid:AANLkTil-yllVI_JjKaX739rFySdT2X2hEN5dLoQPKWS6@mail.gmail.com"
type="cite">Now I want to give a brief report here: I tried Hubbard U
in the latest version 4.2 and found the contribution of Hubbard U to
the total energy is always zero and more mysteriously the code crashes
right before the forces are calculated. I am just wondering if any one
else has the same problem when turning on the Hubbard U in the version
4.2.<br>
</blockquote>
<br>
The only strange thing I've seen in v4.2 is a string which is
erroneously printed twice (at least on my build of QE):<br>
<br>
atom 3 Tr[ns(na)]= 6.0000000<br>
atom 3 spin 1<br>
atom 3 spin 1<br>
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000<br>
eigenvectors<br>
<br>
but I don't think this is the source of your problem.<br>
<br>
GS<br>
<br>
<blockquote
cite="mid:AANLkTil-yllVI_JjKaX739rFySdT2X2hEN5dLoQPKWS6@mail.gmail.com"
type="cite"> Thank you very much.<br>
<br>
Hanghui Chen <br>
Department of Physics<br>
Yale University<br>
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<br>
<br>
<pre class="moz-signature" cols="72">--
Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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