[Wien] Fwd: how to simulate the energy of Oxygen molecule
shamik chakrabarti
shamikphy at gmail.com
Sat Sep 23 16:27:56 CEST 2017
Dear Gavin,
Thank you so much. Your advice is very helpful.
with regards,
On Sat, Sep 23, 2017 at 7:52 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
> My opinion is that your first struct file with a = b = 30 bohr = 15.87531
> ang and c = 40 bohr = 21.16708 ang was better expect for the bond length as
> Gerhard mentioned.
>
> I would probably put the O atoms around the center in-between z = 0 and z
> = 1. In other words, the first atom at:
>
> z = 0.5 + delta_z
>
> where delta_z = [(bond length)/2]/c = [1.208 ang/2]/21.16708 ang =
> 0.02853488
>
> Therefore, (0,0,z) = (0,0,0.52853488)
>
> Then, the second O atom I would put at (0.5 - delta_z) = 0.47146512.
>
> Such that, (0,0, 1-z) = (0,0,0.47146512)
>
> Checking the bond length with distance formula [
> http://mathworld.wolfram.com/Distance.html ]:
>
> d = sqrt [(0-0)^2+(0-0)^2+(0.52853488-0.47146512)^2] = 0.05706976
> d = 0.05706976*21.16708 ang = 1.208 ang
>
>
> On 9/22/2017 8:31 AM, shamik chakrabarti wrote:
>
> Dear Gavin, Gerhard & Wien2k users,
>
> I am sending the modified structure file for O2 molecule. Please have a
> look at it & suggest me that whether it is right.
>
> Thanks in advance.
>
> with regards,
>
>
> On Fri, Sep 22, 2017 at 5:01 PM, Fecher, Gerhard <fecher at uni-mainz.de>
> wrote:
>
>> I think 4.4 Angström between two oxygen atoms would be a rather large
>> bond length for O2
>> shouldn't you give the z parameter in multiples (fractions) of the
>> lattice parameters ?
>>
>> Ciao
>> Gerhard
>>
>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>> "I think the problem, to be quite honest with you,
>> is that you have never actually known what the question is."
>>
>> ====================================
>> Dr. Gerhard H. Fecher
>> Institut of Inorganic and Analytical Chemistry
>> Johannes Gutenberg - University
>> 55099 Mainz
>> and
>> Max Planck Institute for Chemical Physics of Solids
>> 01187 Dresden
>> ________________________________________
>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>> shamik chakrabarti [shamikphy at gmail.com]
>> Gesendet: Freitag, 22. September 2017 12:16
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] Fwd: how to simulate the energy of Oxygen molecule
>>
>> ---------- Forwarded message ----------
>> From: shamik chakrabarti <shamikphy at gmail.com<mailto:shamikphy at gmail.com
>> >>
>> Date: Fri, Sep 22, 2017 at 3:45 PM
>> Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
>> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>>
>>
>>
>> ---------- Forwarded message ----------
>> From: shamik chakrabarti <shamikphy at gmail.com<mailto:shamikphy at gmail.com
>> >>
>> Date: Fri, Sep 22, 2017 at 3:42 PM
>> Subject: Re: [Wien] how to simulate the energy of Oxygen molecule
>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at
>> <mailto:wien at zeus.theochem.tuwien.ac.at>>
>>
>>
>> Dear Gavin,
>>
>> Thank you for your response. By following the advice given
>> in the link, I have prepared the O2 cell. I am sending the struct file &
>> the image (generated in vesta) of the structure herewith this mail. I have
>> replace z by 1.208/2 where 1.208 is the bond length of O2 (O-O distance)
>> molecule. Please look at the structure & advice if the structure is correct
>> or not.
>>
>> with regards,
>>
>> On Fri, Sep 22, 2017 at 1:18 PM, Gavin Abo <gsabo at crimson.ua.edu<mailto:g
>> sabo at crimson.ua.edu>> wrote:
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.html
>>
>>
>> On 9/20/2017 4:44 AM, shamik chakrabarti wrote:
>> Dear wien2k users,
>>
>> How to simulate the ground state energy of Oxygen
>> molecule (O2) in wien2k?..We can create a 20 Angstorm unit cell & put an
>> oxygen atom at the centre, but then in which position another oxygen atom
>> can sit?
>>
>> Thanks in advance.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>>
>> _______________________________________________
>> Wien mailing list
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>>
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>>
>>
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> 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/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> 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
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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