[Wien] FW: Error in lapw1

[Gavin Abo]

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 [ http://www.wien2k.at/reg_user/updates/ ] likely removed 
the error that you are getting in version 13.1.

On 4/25/2016 6:46 AM, Tarek Hammad wrote:
> 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 at zeus.theochem.tuwien.ac.at
> > From: lyuka17 at 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
> > ------------------------------------------------------------------
> > Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
> > 426001 Izhevsk, ul.Kirova 132
> > RUSSIA
> > ------------------------------------------------------------------
> > Tel.:7(3412) 432045(office), 722529(Fax)
> > E-mail: lyu at ftiudm.ru, lyuka17 at mail.ru (office)
> > lyuka17 at gmail.com (home)
> > Skype: lyuka17 (home), lyuka18 (office)
> > http://ftiudm.ru/content/view/25/103/lang,english/
> > ------------------------------------------------------------------
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