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

[shamik chakrabarti]

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
>> 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/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
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