[Wien] Fwd: Ghost band error in volume optimization of TiO2

[Peter Blaha]

Your struct file is wrong. The RMTs are much too small.

Ang -- Bohr ???

On 12/29/2016 01:39 PM, shamik chakrabarti wrote:
>
> ---------- Forwarded message ----------
> From: *shamik chakrabarti* <shamikphy at gmail.com
> <mailto:shamikphy at gmail.com>>
> Date: Wed, Jul 27, 2016 at 8:01 PM
> Subject: Ghost band error in volume optimization of TiO2
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>
>
> Dear wien2k users,
>
>                        I have tried to optimize the volume of TiO2
> (anatase) by starting with -10% to 10% with a difference of 5% of the
> initial volume. While in the first iteration itself ghost band error
> arises. I am attaching the TiO2 struct file & scf2up file herewith this
> mail. What could be the sources of error & what is the solution for it?
>
> Any response in this regard is highly appreciated.
>
> In this regard, can anybody send me the correct structure file for
> Anatase TiO2?
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Associate
> Electroceramics Lab
> Dept. of Metallurgical & Materials Engineering
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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