thanks to both <span class="gD">Lyudmila Dobysheva</span> and Gavin Abo for your suggestions. I am<br>trying these fixes.<br><br>with regards<br>susanta<br><br><div class="gmail_quote">On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Did you apply the fix to
$WIENROOT/SRC_lapw2/l2main.f? <br>
<br>
You might try and see if it resolves the error. The fix was
described at:<br>
<br>
<a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html</a><div><div class="h5"><br>
<br>
On 6/24/2012 11:12 PM, susanta mohanta wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div class="h5">Dear Prof. P. Blaha and wien2k users,<br>
<br>
we are facing a strange kind of problem in 3*3*3 (2*2*2 case
also)supercell calculation of<br>
antiferromagnetic Cr. The system shows an error like this<br>
<br>
<pre>> stop error
error: command /home/mishra/wien2k/lapw2 uplapw2.def failed
2.808u 0.184s 0:02.00 149.0% 0+0k 0+968io 0pf+0w
0.775463595415941 754.996137720228 755.043014519304
> lapw2 -up (23:58:22) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775463587848595
> lapw1 -dn (23:57:00) 336.505u 3.180s 1:21.52 416.6% 0+0k 0+166840io 0pf+0w
> lapw1 -up (23:55:40) 338.905u 3.136s 1:19.75 428.8% 0+0k 0+166816io 0pf+0w
:FORCE convergence: 1 1 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO 0 XCO
> lapw0 (23:55:12) 27.109u 0.240s 0:27.37 99.8% 0+0k 0+7400io 0pf+0w
cycle 54 (Sun Jun 24 23:55:12 IST 2012) (347/46 to go)
:CHARGE convergence: 1 0.001 -.0000736
:ENERGY convergence: 1 0.0001 .0000914500000000
> mixer (23:55:11) 1.240u 0.144s 0:00.56 246.4% 0+0k 0+14680io 0pf+0w
> lcore -dn (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w
> lcore -up (23:55:11) 0.036u 0.008s 0:00.04 75.0% 0+0k 0+856io 0pf+0w
61.439u 1.900s 0:16.99 372.7% 0+0k 0+4488io 0pf+0w
0.775465728942304 754.996318253305 755.043195022568
> lapw2 -dn (23:54:54) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979
62.315u 2.016s 0:16.99 378.5% 0+0k 0+4488io 0pf+0w
0.775465728942304 754.996318253305 755.043195022568
> lapw2 -up (23:54:37) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.775465721374979
> lapw1 -dn (23:53:17) 334.468u 3.092s 1:19.74 423.3% 0+0k 0+166824io 0pf+0w
> lapw1 -up (23:51:57) 337.681u 2.816s 1:19.95 425.8% 0+0k 0+166832io 0pf+0w
> lapw0 (23:51:30) 27.117u 0.260s 0:27.40 99.8% 0+0k 0+7400io 0pf+0w
cycle 53 (Sun Jun 24 23:51:30 IST 2012) (348/47 to go)</pre>
<br>
<br>
Though the system seems to be converging completely, the error
comes at the last cycle. <br>
<br>
The problem is only seen in the latest version of wien2k, there is
no problem in the older version,<br>
even those had published. I have attached the struct file. My
IFORT version is 11.1.072.<br>
<br>
We are unable to figure out the reason behind it ? The shown case
shows EF not accurate warnig,<br>
but even if the warning is not there the problem arises at the end
as shown. we have played with various input<br>
parameters like RMT, RKMAX, but problem still persists.<br>
<br>
Any suggestions will be helpful.<br>
<br>
Thank you and kind regards<br>
Susanta<br>
<br>
<br>
<br>
<br>
<br>
<fieldset></fieldset>
<br>
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