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<body class='hmmessage'><div dir='ltr'><pre>Dear Prof. Lyudmila Dobysheva<br>Thanks a lot for your kind reply<br>Yes,the first structure file was the parent compound "without subistitution".<br>I used wien2k 13_1 and Linux ubuntu 14.04 as operating system.<br>In fact, the first file "with no subistitution" did not send error message <br>but that file for si suistitution gave me the error I mentioned in my previous message.<br>Herein, I attatch the two structure files and the cif file as well.Please, if you need more information tell me.<br>once again thanks a lot for your help.<br>Best regards<br><br>yours sincerely<br>Dr. Tarek Hammad<br>Faculty of science<br>Helwan University<br>Egypt. <br> <br></pre><br><br><div>> To: wien@zeus.theochem.tuwien.ac.at<br>> From: lyuka17@mail.ru<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>> ------------------------------------------------------------------<br>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.<br>> 426001 Izhevsk, ul.Kirova 132<br>> RUSSIA<br>> ------------------------------------------------------------------<br>> Tel.:7(3412) 432045(office), 722529(Fax)<br>> E-mail: lyu@ftiudm.ru, lyuka17@mail.ru (office)<br>> lyuka17@gmail.com (home)<br>> Skype: lyuka17 (home), lyuka18 (office)<br>> http://ftiudm.ru/content/view/25/103/lang,english/<br>> ------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br></div> </div></body>
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