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I think this is a bug ... <br>
<br>
The initial value of ns should be overwritten by the input
request...<br>
A simple way to obtain this should be to replace, in electrons.f90,
the line<br>
<br>
IF ( first .AND. istep == 0 .AND. &<br>
starting_pot == 'atomic' ) CALL ns_adj() <br>
by<br>
<br>
IF ( first .AND. istep == 0 .AND. &<br>
starting_pot == 'atomic' ) CALL ns_adj() ; rhoin%ns
= rho%ns<br>
<br>
I updated the cvs version.<br>
<br>
stefano<br>
<br>
<br>
On 03/29/2011 06:55 PM, Giovani Faccin wrote:
<blockquote
cite="mid:AANLkTin7=oHuaUkdkEgCN5wHopnGqfFxFP9WidEBduWR@mail.gmail.com"
type="cite">
<pre wrap="">Dear Gabriele,
Yes, I tried mixing_fixed_ns. The problem is that this command fixes the
initial occupation during all the run, not the occupation imposed on step 2
with starting_ns eigenvalues. I'm attaching an example input and output file
that shows this happening.
As you can see on the output.txt file, after iteraction 1 the program
inserts the eigenvalues I wanted on atom 1 spin2 and atom 2 spin2. However,
just after this it prints:
RESET ns to initial values (iter <= mixing_fixed_ns)
on every new iteration. Looking at the end of the calculation, you can see
that the final states are exactly the default states from step 0. In other
words, it overwrites the eigenvalues defined by starting_ns eigenvalues,
placing the default initial occupations instead. Perhaps an "if" clause
could be added to the code to manage situations when both mixing_fixed_ns
and starting_ns eigenvalues are defined by the user? Or maybe I'm doing this
all wrong?
Regards,
Giovani Faccin
IFGW/Unicamp-Brazil
2011/3/29 Gabriele Sclauzero <a class="moz-txt-link-rfc2396E" href="mailto:sclauzer@sissa.it"><sclauzer@sissa.it></a>
</pre>
<blockquote type="cite">
<pre wrap="">Dear Giovani,
have you tried with mixing_fixed_ns?
Could you please provide your affiliation?
Regards,
GS
mixing_fixed_ns
Il giorno 29/mar/2011, alle ore 18.16, Giovani Faccin ha scritto:
Hi all!
Is it possible, in a LDA+U calculation, to fix the starting_ns eigenvalues
for the entire calculation run, instead of just the second interaction?
Specifically, I'd like to be able to track how a certain electronic
configuration's associated energy varies when other parameters (ex: atomic
distances) change. But in order to do that, I need to be able to impose
specific electronic configurations for the system, even if those
configurations are not the global energy mininum.
Can that be done in QE?
Thanks!
--
Giovani
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§ Gabriele Sclauzero, EPFL SB ITP CSEA
* PH H2 462, Station 3, CH-1015 Lausanne*
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<pre wrap="">
</pre>
<pre wrap="">
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