[Wien] Regarding Error in lapw1 with WIEN2k13

[sharma.krishnaswaroop at gmail.com]

Thank you Prof. Blaha for your suggestion. The problem could be solved by adjusting the RMTs and taking rmt x kmax equal to 5.0. The scf cycles could be run successfully to give convergence, without any error in lapw1.
Prof. K. S. Sharma
The IIS University, Jaipur, India
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-----Original Message-----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sender: wien-bounces at zeus.theochem.tuwien.ac.atDate: Wed, 26 Nov 2014 07:34:02 
To: A Mailing list for WIEN2k users<wien at zeus.theochem.tuwien.ac.at>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Regarding Error in lapw1 with WIEN2k13

Hard to guess what is the reason, but since you see differences
between version 10 and 14, I expect you have a wrong
case.inst file. (in version 10 case.inst was generated already in the
structeditor, later on it is generated during init_lapw)

If your case.struct file is ok (this is the second possibility for errors),
remove case.in* and reinitialize again (init_lapw).

Am 25.11.2014 12:09, schrieb Krisna Swaroop Sharma:
> Dear Prof. Blaha
> Strange which I am not able to make out.
> My students have reported  that when they solve the problem of MgB2 doped with Al i.e. in the 2x2x1 super-cell for MgB2 when the Mg atom at position (0,0,0) is replaced by
> Al atom the SCF cycle stops in the 1st cycle giving the error:
> Error in lapw1
> 'Select' - no energy limits found for atom 1  L=1
> 'Select' - E_bottom -200.00000  E_top -200.00000
> I tried to fix up the error as per suggestions given in user guide but it could not be possible.
> However, when I run the problem on WIEN2k10 it was successfully done.
> WIEN2k10 with us has been compiled with gfortran , while WIEN2k13 was compiled with ifort2013.
> Kindly suggest as to what can be the possible cause and how to fix it
> Thanking you.
> Yours Sincerely
> Prof K. S. Sharma
> The IIS University Jaipur, India
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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