[Wien] L2main - QTL-B error for the bcc Fe wire

[Yang, Jinbo]

Dear Lyudmila Dobysheva 

  Thank you so much for your advice. I will try it ASAP>

Best regards

jinbo Yang

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at]On Behalf Of Lyudmila Dobysheva
Sent: Thursday, May 05, 2005 1:36 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] L2main - QTL-B error for the bcc Fe wire


>    I am trying to calculate a bcc Fe wire along c-axis with lattice
> parameters a=b=4*2.86A, c=2.86A(The lattice constant is 2.86 A for bcc
> Fe).  However, the "L2main error, QTL-B" problem occurs in the first
> iteration.

Just a quick guess, excuse me if it is too quick: when I look at your 
structure with XCRYSDEN (I am attaching the file) I see that it is not from 
the bcc Fe. If you put the Fe atoms in the centers of cells you'll be able to 
increase Rmt, and maybe then you'll get rid of the ghost bands. Though, if 
you need such a strange structure - alas...

Best wishes
  Lyudmila Dobysheva 
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