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<div class="moz-cite-prefix">I also saw no errors during the scf
cycles (33 iterations) with your Er2Si3Fe14.struct using WIEN2k
14.2. So one of WIEN2k 14.2 fixes or improvements [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/updates/">http://www.wien2k.at/reg_user/updates/</a> ] likely removed the error
that you are getting in version 13.1.<br>
<br>
On 4/25/2016 6:46 AM, Tarek Hammad wrote:<br>
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<pre>Dear Prof. Lyudmila Dobysheva
Thanks a lot for your kind reply
Yes,the first structure file was the parent compound "without subistitution".
I used wien2k 13_1 and Linux ubuntu 14.04 as operating system.
In fact, the first file "with no subistitution" did not send error message
but that file for si suistitution gave me the error I mentioned in my previous message.
Herein, I attatch the two structure files and the cif file as well.Please, if you need more information tell me.
once again thanks a lot for your help.
Best regards
yours sincerely
Dr. Tarek Hammad
Faculty of science
Helwan University
Egypt.
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<br>
<br>
<div>> To: <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
> From: <a class="moz-txt-link-abbreviated" href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a><br>
> Date: Mon, 25 Apr 2016 11:01:23 +0400<br>
> Subject: Re: [Wien] FW: Error in lapw1<br>
> <br>
> 23.04.2016 04:07, Tarek Hammad wrote:<br>
> > I am trying to perform spin polarized calculations
for Er2Fe14Si3. I<br>
> > first of all get the structure file of the parent
compound namely "<br>
> > Er2Fe17". Therefore, I substituted Si into Fe atoms.
I have used 50<br>
> > k-points and RKMAX of 7.<br>
> > However, I got this error:<br>
> > " Error in LAPW1 'SELECT' - no energy limits found
for atom 6 L=<br>
> > 0 'SELECT' - E-bottom -0.10368 E-top -200.00000 "
!!!!!!.<br>
> <br>
> I have made one iteration without errors. Write us all
information <br>
> necessary to reproduce the error.<br>
> <br>
> Does the first structure without silicon pass well?<br>
> <br>
> An advice to all who want to be answered: when you send
files better do <br>
> it not in text of the letter: ATTACH them (struct files
in particular).<br>
> <br>
> Best wishes<br>
> Lyudmila Dobysheva<br>
>
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