<div dir="ltr"><span style="font-size:13px">Dear F. Tran and P. Bala</span><div style="font-size:13px"><br></div><div style="font-size:13px">The user Qaasim has some problem with his email and can not see your emails. I am posting on his behalf.</div><div style="font-size:13px"><br></div><div style="font-size:13px">The charge criteria is used (runsp_lapw -cc 0.00001 -in1new 2 -i 200) with Wirn2k 11 version.</div><div style="font-size:13px"> <span style="font-size:small">Analysis of parameter:</span></div><p>The <span style="font-size:13px">grep :DIS case.scf generates </span></p><p>:DIS </p><p>
in SCFNi50.scf
(showing last 10 / 1 lines)
</p>
<pre>--- DIS -----------
:DIS : CHARGE DISTANCE ( 0.5610332 for atom 1 spin 2) 0.2378662
:DIS : CHARGE DISTANCE ( 0.5625705 for atom 1 spin 2) 0.2377033
:DIS : CHARGE DISTANCE ( 0.5596997 for atom 1 spin 2) 0.2372355
:DIS : CHARGE DISTANCE ( 0.5610506 for atom 1 spin 2) 0.2370034
:DIS : CHARGE DISTANCE ( 0.5580173 for atom 1 spin 2) 0.2364869
:DIS : CHARGE DISTANCE ( 0.5592747 for atom 1 spin 2) 0.2362548
:DIS : CHARGE DISTANCE ( 0.5563927 for atom 1 spin 2) 0.2357996
:DIS : CHARGE DISTANCE ( 0.5578176 for atom 1 spin 2) 0.2356113
:DIS : CHARGE DISTANCE ( 0.5550182 for atom 1 spin 2) 0.2351496
:DIS : CHARGE DISTANCE ( 0.5562844 for atom 1 spin 2) 0.2349745
</pre><pre><br></pre><pre>Please suggest the possible solution.</pre><pre><br></pre><pre>Kind Regards</pre><pre>Muhammad Sajjad</pre></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Are you using wien2k_14.x ???<br>
<br>
Am 05.12.2014 18:20, schrieb Qasim Mahmood:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
<br>
<br>
Dear User<br>
<br>
Could you please let me know what changes we can make to converge our<br>
calculations with mBJ ( at50% doping). I have done almost all the steps<br>
that i know, like to change mixing factor, switch to MSRI from PRATT<br>
within 6 to 10 cycles, use dense k-mesh etc.<br>
My system is a magnetic ternary alloy where the magnetic ion is Co.<br>
<br>
With many thanks and true regards<br>
<br>
<br>
<br>
<br>
<br></span>
*/<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Mr.Qasim Mahmood<br>
/*<br>
*/Ph.D Schollar, PU,Lahore,Pakistan/*<span class=""><br>
<br>
<br>
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</span></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
Peter Blaha<br>
Inst.Materials Chemistry<br>
TU Vienna<br>
Getreidemarkt 9<br>
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Austria<br>
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