Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule
Dear Gavin, Thank you so much. Your advice is very helpful. with regards, On Sat, Sep 23, 2017 at 7:52 PM, Gavin Abo 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 > 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >> shamik chakrabarti [shamik...@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 mailto:shamik...@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 > <mailto:wien@zeus.theochem.tuwien.ac.at>> >> >> >> >> -- Forwarded message -- >> From: shamik chakrabarti mailto:shamik...@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 > <mailto:wien@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 > s...@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 >> Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MA
Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule
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 <mailto:fec...@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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von
shamik chakrabarti [shamik...@gmail.com <mailto:shamik...@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 mailto:shamik...@gmail.com><mailto:shamik...@gmail.com
<mailto:shamik...@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
mailto:wien@zeus.theochem.tuwien.ac.at><mailto:wien@zeus.theochem.tuwien.ac.at
<mailto:wien@zeus.theochem.tuwien.ac.at>>>
-- Forwarded message --
From: shamik chakrabarti mailto:shamik...@gmail.com><mailto:shamik...@gmail.com
<mailto:shamik...@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
mailto:wien@zeus.theochem.tuwien.ac.at><mailto:wien@zeus.theochem.tuwien.ac.at
<mailto:wien@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 mailto:gs...@crimson.ua.edu><mailto:gs...@crimson.ua.edu
<mailto:gs...@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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at><mailto:Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@zeus.theochem.tuwien.ac.at>>
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
<http:
Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule
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 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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@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 mailto:shamik...@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 <mailto:wien@zeus.theochem.tuwien.ac.at>> > > > > -- Forwarded message -- > From: shamik chakrabarti mailto:shamik...@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 <mailto:wien@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 s...@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 > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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@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 > > > > -- > 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@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@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 O2.struct Description: Binary data ___ Wien mailing list Wien@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@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule
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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@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 mailto:shamik...@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 mailto:wien@zeus.theochem.tuwien.ac.at>> -- Forwarded message -- From: shamik chakrabarti mailto:shamik...@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 mailto:wien@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 mailto:gs...@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 Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@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@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 -- 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@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@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: how to simulate the energy of Oxygen molecule
-- Forwarded message -- From: shamik chakrabarti 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 -- Forwarded message -- From: shamik chakrabarti 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 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 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 > Wien@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 > e...@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 -- 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 O2.struct Description: Binary data ___ Wien mailing list Wien@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@zeus.theochem.tuwien.ac.at/index.html
[Wien] Fwd: how to simulate the energy of Oxygen molecule
-- Forwarded message -- From: shamik chakrabarti 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 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 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 > Wien@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 > e...@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 -- 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@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@zeus.theochem.tuwien.ac.at/index.html
