[Wien] Fwd: how to simulate the energy of Oxygen molecule
Gavin Abo
gsabo at crimson.ua.edu
Sat Sep 23 16:22:36 CEST 2017
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
> <mailto: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
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von
> shamik chakrabarti [shamikphy at gmail.com <mailto: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><mailto: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><mailto: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><mailto: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><mailto: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:gsabo at crimson.ua.edu><mailto:gsabo at crimson.ua.edu
> <mailto:gsabo 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/000880.html>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000882.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
>
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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
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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
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O2
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
30.000000 30.000000 40.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.52853488
MULT= 1 ISPLIT= 2
O 1 NPT= 781 R0=0.00010000 RMT= 1.1100 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.47146512
MULT= 1 ISPLIT= 2
O 2 NPT= 781 R0=0.00010000 RMT= 1.1100 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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