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<div class="moz-cite-prefix">What Wien2k version are you using?
What cycle did it stop at?<br>
<br>
I think you get "energy in SCF NOT CONVERGED" when the ":ENERGY
convergence" value in the case.dayfile has not met the energy
convergence criteria value that you specified.<br>
<br>
If the ":ENERGY convergence" value is decreasing and stopped after
cycle 40, then you probably just need to run more cycles. By
default, the maximum number of cycles is 40. You can do
"runsp_lapw -NI" to run up to another 40 cycles or you could
specify the maximum number of cycles, for example 80 cycles, with
"runsp_lapw -i 80" (include also -NI if you are continuing a
calculation instead of starting a new calculation). <br>
<br>
If the ":ENERGY convergence" value is oscillating, then the
calculation will likely never convergence (is divergent). From
what I have seen on the mailing list, I think the suggested
solution that usually works is to use PRATT for a few cycles
(sometimes using the mixing factor of 0.1), then switch back to
MSEC1. I suppose you could also try another mixer scheme such as
MSR1 (which has replaced MSEC1 as the recommended default one in
Wien2k 12.1).<br>
<br>
There is also a smaller possibility that it is caused from a bug
in the Wien2k version that you are using. You can check the
update list (<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a>) to see if
there is something that might affect your calculation.<br>
<br>
On 11/18/2012 10:42 AM, Mourad Karima wrote:<br>
</div>
<blockquote
cite="mid:1353260557.83971.YahooMailNeo@web171801.mail.ir2.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:12pt">Dear All<br>
<br>
I'm studying a 8 atoms supercell of Antiferromgnetic (the rare
earth)<br>
In runs I'm getting the problem' there is energy in SCF NOT
CONVERGED <br>
kGEN =150<br>
kmax=9<br>
gmax=14<br>
<br>
this is my last case.inm<br>
<br>
MSEC1 0.0 YES (BROYD/PRATT, extra charge (+1 for additional
e), norm)<br>
0.20 mixing FACTOR for BROYD/PRATT scheme<br>
1.00 1.00 PW and CLM-scaling factors<br>
9999 8 idum, HISTORY<br>
<br>
so I must stopping the runs or what ? I repeat the
calculation <span id="result_box" class="short_text" lang="en"><span
class="hps"></span></span>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><br>
</div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;">what is this problem due to
<span class="tab"> ?</span></div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><span class="tab"><br>
</span></div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><span class="tab">thanks</span></div>
<div style="color: rgb(0, 0, 0); font-size: 16px; font-family:
times new roman,new york,times,serif; background-color:
transparent; font-style: normal;"><span class="tab"><br>
</span></div>
</div>
<br>
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</blockquote>
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