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Dear Paolo,<br>
<blockquote cite="mid20060407150924.61726.qmail@web60325.mail.yahoo.com"
type="cite">
<pre wrap="">
--- Paolo Giannozzi <a class="moz-txt-link-rfc2396E" href="mailto:giannozz@nest.sns.it"><giannozz@nest.sns.it></a> wrote:
</pre>
<blockquote type="cite">
<pre wrap="">this may actually work, but the problem that shows
up in Liping's output is rather strange and nasty.
</pre>
</blockquote>
<pre wrap=""><!---->
</pre>
<blockquote type="cite">
<pre wrap="">The self-consistent procedure seems to converge
quite nicely: |ddv_scf|^2 goes down towards the
threshold, then it starts to go up to crazy
values.
</pre>
</blockquote>
<pre wrap=""><!---->Yes, I paid attention to this behaviour. Actually,
recently I had very close situation: for some modes
everything was OK, and next mode also started well,
and then turned out to be crazy. At least in my case,
using small mixing parameter fixed the problem.
I suggest, Liping should keep us informed about the
problem.
</pre>
</blockquote>
Thanks for your suggestion. I am trying it with smaller alpha_mix.<br>
I'll let you know when the results come out. Actually the first such<br>
message occured in electric field calcualtion (see below). <br>
<br>
Thanks!<br>
liping<br>
============================================<br>
<pre wrap="">Electric Fields Calculation
iter # 1 total cpu time : 625.1 secs av.it.: 7.6
thresh= 0.100E-01 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.708E-08
iter # 2 total cpu time : 748.8 secs av.it.: 15.3
thresh= 0.841E-05 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.517E-09
iter # 3 total cpu time : 869.8 secs av.it.: 15.0
thresh= 0.227E-05 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.128E-10
iter # 4 total cpu time : 995.4 secs av.it.: 15.6
thresh= 0.358E-06 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.890E-12
iter # 5 total cpu time : 1122.9 secs av.it.: 16.0
thresh= 0.943E-07 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.830E-13
iter # 6 total cpu time : 1252.7 secs av.it.: 16.7
thresh= 0.288E-07 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.874E-13
iter # 7 total cpu time : 1362.9 secs av.it.: 13.9
thresh= 0.296E-07 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.608E-14
iter # 8 total cpu time : 1484.7 secs av.it.: 15.6
thresh= 0.780E-08 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.204E-13
iter # 9 total cpu time : 1594.0 secs av.it.: 13.9
thresh= 0.143E-07 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.105E-15
<big><big><big><span class="moz-smiley-s8"><span> =-O </span></span><font
color="#3333ff">kpoint 3 ibnd 81 solve_e: root not converged 0.807E-08</font><span
class="moz-smiley-s8"><span> =-O </span></span></big></big></big>
iter # 10 total cpu time : 1722.1 secs av.it.: 16.5
thresh= 0.102E-08 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.108E-17
iter # 11 total cpu time : 1854.0 secs av.it.: 17.1
thresh= 0.104E-09 alpha_mix = 0.700 <code class="moz-txt-verticalline"><span
class="moz-txt-tag">|</span>ddv_scf<span class="moz-txt-tag">|</span></code>^2 = 0.770E-19
End of electric fields calculation</pre>
......<br>
<br>
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