[Wien] Fe_cubic_229:QTL Error

[Ghosh SUDDHASATTWA]

Dear Dr.Blaha, thanks for the immediate reply. 
I am really ashamed I made that error. During lstart, I had put -6.0 Ry as
the separation energy. I should have put -7.0 Ry. 
Sorry for the shameful error. 
Thanks again Dr.Blaha 
Suddhasattwa Ghosh 

-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
Sent: Friday, May 07, 2010 1:24 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Fe_cubic_229:QTL Error

It is hard to believe:

You added a LO for Fe 3s (this means that you treat Fe 3s now as band
state).
> :E0_0001: E( 0)=   -5.7795   E(BOTTOM)=   -5.803   E(TOP)=   -5.756

> :NOE  : NUMBER OF ELECTRONS          =  14.000

But you did not change the number of electrons ?? 3s^2,3p^6,3d^6,4s^2 to 16

>         1.ATOM      Fe                    5 CORE STATES
> :1S 001: 1S                -513.187920168 Ry
> :2S 001: 2S                 -59.116832174 Ry
> :2PP001: 2P*                -50.818749768 Ry
> :2P 001: 2P                 -49.901349373 Ry
> :3S 001: 3S                  -5.775137098 Ry

You kept the Fe 3s states also as core state !

So in essence: you occupied the 3s states with 4 electrons.

Good luck!
-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW:
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