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

[Gavin Abo]

I didn't look too much into it, but it looks like your atomic positions 
in are in origin 1 setting:

Ti 0 0 0
O 0 0 0.20806

I believe WIEN2k needs you to give them in the origin 2 setting [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-March/022417.html 
] as:

Ti 0 0.25 0.875
O 0 0.25 0.08306

On 12/30/2016 2:39 AM, shamik chakrabarti wrote:
> Dear wien2k users,
>
>                         So far I have seen many papers for structural 
> parameters of *anatase* TiO2, but all are giving the same error as 
> described in earlier mail. In this regard, can anybody send the proper 
> structural parameters for *anatase TiO2*.
>
> Looking forward to positive responses.
>
> with regards,
>
>
>
>
>
> On Thu, Dec 29, 2016 at 7:09 PM, shamik chakrabarti 
> <shamikphy at gmail.com <mailto:shamikphy at gmail.com>> wrote:
>
>     Dear Peter,
>
>                   There is no confusion between Ang & bohr. I am
>     attaching details which has used for structural parameters.
>
>     On Thu, Dec 29, 2016 at 6:37 PM, Peter Blaha
>     <pblaha at theochem.tuwien.ac.at
>     <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>         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>
>             <mailto: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>
>             <mailto: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
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>         http://www.wien2k.at
>         WWW: http://www.imc.tuwien.ac.at/TC_Blaha
>         <http://www.imc.tuwien.ac.at/TC_Blaha>
>
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>
>
>
>
>     -- 
>     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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