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<div class="moz-cite-prefix">It appears that your calculation
reached the default maximum number of iterations (40), so it
stopped. If the calculation is not divergent, you can run more
scf iterations until the convergence criteria is met: <br>
<br>
run_lapw -NI -i 80<br>
<br>
Options to continue and/or change the max. number of iterations<br>
"-NI" continues the calculation <br>
"-i 80" changes the maximum number of iterations to 80<br>
<br>
On 1/17/2013 6:20 PM, yu li wrote:<br>
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<div><font face="arial" size="2">Hi, Everybody,</font></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">When I did the
calculation using wien2k, it is stoped. The
part of dayfile is as follow.</font></div>
<div><font face="arial" size="2">******</font></div>
<div><font face="arial" size="2"> cycle 40 <span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(2013??01??17???????18:40:49
CST) <span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(1/60 to
go)</font></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">> lapw0 <span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(18:40:49)
71.8u 0.8s 1:12.92 99.6% 0+0k 0+66936io
0pf+0w</font></div>
<div><font face="arial" size="2">> lapw1
-c <span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(18:42:02)
1871.0u 4.9s 31:22.43 99.6% 0+0k 0+930176io
0pf+0w</font></div>
<div><font face="arial" size="2">> lapw2 -c
<span class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(19:13:25)
WARNING: EF not accurate, new
emin,emax,NE-min,NE-max -0.105967616098109
</font></div>
<div><font face="arial" size="2"> -0.105967609048475
139.499982741682
139.500047022659 </font></div>
<div><font face="arial" size="2">42.6u 3.2s
0:46.05 99.6% 0+0k 0+95960io 0pf+0w</font></div>
<div><font face="arial" size="2">> lcore<span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(19:14:11)
0.2u 0.0s 0:00.30 96.6% 0+0k 0+2528io 0pf+0w</font></div>
<div><font face="arial" size="2">> mixer<span
class="yiv1464229626Apple-tab-span"
style="white-space:pre;"> </span>(19:14:11)
1.8u 0.7s 0:02.58 99.2% 0+0k 0+102440io
0pf+0w</font></div>
<div><font face="arial" size="2">:ENERGY
convergence: 0 0.001 .0234637450000000</font></div>
<div><font face="arial" size="2">:CHARGE
convergence: 0 0.0000 .9871936</font></div>
<div><font face="arial" size="2">ec cc and
fc_conv 0 1 1</font></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">> energy
in SCF NOT CONVERGED</font></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">> stop</font></div>
<div><font face="arial" size="2">******</font><span
style="font-family:arial;font-size:small;">*****</span><span
style="font-family:arial;font-size:small;">*****</span><span
style="font-family:arial;font-size:small;">*****</span><span
style="font-family:arial;font-size:small;">*****</span><span
style="font-family:arial;font-size:small;">*****</span></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">Can you tell me
what is wrong?</font></div>
<div><font face="arial" size="2"><br>
</font></div>
<div><font face="arial" size="2">Thank you in
advance!</font></div>
<div style="font-family:arial;font-size:10pt;"><br>
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