<div dir="ltr"><div>Dear P. Bala</div><div>Thank you for your suggestions.</div><div>Dr. Muhammad Sajjad </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Dec 7, 2014 at 3:51 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">Looks as if he is still using PRATT with a small mixing.<br>
<br>
As I said before, update to wien2k_14.2<br>
<br>
Am 07.12.2014 06:43, schrieb Muhammad Sajjad:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Dear F. Tran and P. Bala<br>
<br>
The user Qaasim has some problem with his email and can not see your emails. I am posting on his behalf.<br>
<br>
The charge criteria is used (runsp_lapw -cc 0.00001 -in1new 2 -i 200) with Wirn2k 11 version.<br>
Analysis of parameter:<br>
<br>
The grep :DIS case.scf generates<br>
<br>
:DIS<br>
<br>
in SCFNi50.scf (showing last 10 / 1 lines)<br>
<br>
--- DIS -----------<br>
:DIS : CHARGE DISTANCE ( 0.5610332 for atom 1 spin 2) 0.2378662<br>
:DIS : CHARGE DISTANCE ( 0.5625705 for atom 1 spin 2) 0.2377033<br>
:DIS : CHARGE DISTANCE ( 0.5596997 for atom 1 spin 2) 0.2372355<br>
:DIS : CHARGE DISTANCE ( 0.5610506 for atom 1 spin 2) 0.2370034<br>
:DIS : CHARGE DISTANCE ( 0.5580173 for atom 1 spin 2) 0.2364869<br>
:DIS : CHARGE DISTANCE ( 0.5592747 for atom 1 spin 2) 0.2362548<br>
:DIS : CHARGE DISTANCE ( 0.5563927 for atom 1 spin 2) 0.2357996<br>
:DIS : CHARGE DISTANCE ( 0.5578176 for atom 1 spin 2) 0.2356113<br>
:DIS : CHARGE DISTANCE ( 0.5550182 for atom 1 spin 2) 0.2351496<br>
:DIS : CHARGE DISTANCE ( 0.5562844 for atom 1 spin 2) 0.2349745<br>
<br>
<br>
Please suggest the possible solution.<br>
<br>
<br>
Kind Regards<br>
<br>
Muhammad Sajjad<br>
<br>
<br></span><span class="">
On Fri, Dec 5, 2014 at 5:10 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
Are you using wien2k_14.x ???<br>
<br>
Am 05.12.2014 18:20, schrieb Qasim Mahmood:<br>
<br>
<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>
*/<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Mr.Qasim Mahmood<br>
/*<br>
*/Ph.D Schollar, PU,Lahore,Pakistan/*<br>
<br>
<br></span>
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------------------------------<u></u>-----------<br>
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