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

[shamik chakrabarti]

Thanks Gavin. Its working now :)

On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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>
> 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> 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>>
>>>> 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
>>>>
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
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>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>>
>>>>
>>> --
>>>
>>>                                       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
>>>
>>> ------------------------------------------------------------
>>> --------------
>>> _______________________________________________
>>> Wien mailing list
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>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>>> en at zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>>
>> --
>> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/
> wien at zeus.theochem.tuwien.ac.at/index.html
>
>


-- 
Dr. Shamik Chakrabarti
Research Associate
Electroceramics Lab
Dept. of Metallurgical & Materials Engineering
IIT Kharagpur
Kharagpur 721302
INDIA
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