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<div class="moz-cite-prefix">Hi there,<br>
If your system is metallic, you could try to use a finite
electronic temperature to accelerate the SCF convergence. For
that you can modify the third line of case.in2, and set efmod to
TEMP and set eval to, say, 0.002. <br>
I hope it helps. <br>
<br>
Hong <br>
<br>
<br>
于 2012-11-01 5:10, Jose Alfredo Camargo Martinez 写道:<br>
</div>
<blockquote
cite="mid:1351717847.50662.YahooMailNeo@web171404.mail.ir2.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:arial,
helvetica, sans-serif;font-size:10pt">Greetings.
<div style="margin-bottom: 0cm"><br>
</div>
<div style="margin-bottom: 0cm">I'm currently studying a 56
atoms
supercell.</div>
<div style="margin-bottom: 0cm"><br>
</div>
<div style="margin-bottom: 0cm">In different runs I'm getting
the same
problem, there is no convergency at 110 cycles. The value</div>
<div style="margin-bottom: 0cm">ETEST oscilates between 0.03-5.0
Ry.</div>
<div style="margin-bottom: 0cm"><br>
</div>
<div style="margin-bottom: 0cm">I have already looked up for a
possible
solution to this problem in the Mailing-list and followed the</div>
<div style="margin-bottom: 0cm">suggestions (changes in case.inm
) but after several
attempts, there is NO CONVERGENCY at 110</div>
<div style="margin-bottom: 0cm">cycles.</div>
<div style="margin-bottom: 0cm"><br>
</div>
<div style="margin-bottom: 0cm">This is my last case.inm <br>
</div>
<div style="margin-bottom: 0cm">- - - - - - </div>
<div style="margin-bottom: 0cm">MSEC1 0.0 YES (BROYD/PRATT,
extra
charge (+1 for additional e), norm)</div>
<div style="margin-bottom: 0cm">0.10 mixing FACTOR for
BROYD/PRATT scheme</div>
<div style="margin-bottom: 0cm">1.00 1.00 PW and CLM-scaling
factors</div>
<div style="margin-bottom: 0cm">9999 16 idum, HISTORY</div>
<div style="margin-bottom: 0cm">- - - - - </div>
<div style="margin-bottom: 0cm">- - - - -</div>
<div style="margin-bottom: 0cm">Other data:</div>
<div style="margin-bottom: 0cm">V_{xc}=LDA</div>
<div style="margin-bottom: 0cm">K_max=5.0</div>
<div style="margin-bottom: 0cm">L_max=10</div>
<div style="margin-bottom: 0cm">G_max=20</div>
<div style="margin-bottom: 0cm">K_point=3000(for testing)</div>
<div style="margin-bottom: 0cm">RMT_min=1.4 (O)</div>
<div style="margin-bottom: 0cm">RMT_max=2.4(Bi)</div>
<div style="margin-bottom: 0cm">- - - - - </div>
<div style="margin-bottom: 0cm"> </div>
<br>
<div style="margin-bottom: 0cm">What is this problem due to? Do
you
have any suggestions?</div>
<div style="margin-bottom: 0cm"><br>
</div>
<div style="margin-bottom: 0cm">I appreciate your help.</div>
<div> </div>
<div><span style="font-style:italic;">José A. Camargo Martínez</span><br>
Estudiante Doctorado en Ciencias - Física<br>
<span style="font-weight:bold;">DEPARTAMENTO DE FÍSICA</span><br
style="font-weight:bold;">
<span style="font-weight:bold;">CINVESTAV - MÉXICO D.F.<br>
</span></div>
</div>
<br>
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