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

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

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

[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

[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