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. 
 


> To: wien@zeus.theochem.tuwien.ac.at
> From: lyuk...@mail.ru
> Date: Mon, 25 Apr 2016 11:01:23 +0400
> Subject: Re: [Wien] FW: Error in lapw1
> 
> 23.04.2016 04:07, Tarek Hammad wrote:
> > I am trying to perform spin polarized calculations for Er2Fe14Si3. I
> > first of all get the structure file of the parent compound namely "
> > Er2Fe17". Therefore, I substituted Si into Fe atoms. I have used 50
> > k-points and RKMAX of 7.
> > However, I got this error:
> >   " Error in LAPW1 'SELECT' - no energy limits found for atom   6  L=
> > 0              'SELECT' - E-bottom   -0.10368   E-top -200.00000 " !!!!!!.
> 
> I have made one iteration without errors. Write us all information 
> necessary to reproduce the error.
> 
> Does the first structure without silicon pass well?
> 
> An advice to all who want to be answered: when you send files better do 
> it not in text of the letter: ATTACH them (struct files in particular).
> 
> Best wishes
>    Lyudmila Dobysheva
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Attachment: Er2Fe17.struct
Description: Binary data

Attachment: Er2Si3Fe14.struct
Description: Binary data

Attachment: Er2Fe17.cif
Description: Binary data

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