Re: [SIESTA-L] About Ozone

What do you mean "not stable"? I have made O3 molecule calculation with pwscf months ago. Nothing weird. The obtained bond length is about 1.44A, slightly larger than O2's(which is 1.23A) Also, spin polarization has no effect in this case. Jin Zhang On 2/6/07, You Lin <[EMAIL PROTECTED]> wrote:

Re: [SIESTA-L] About Ozone

Thanks for the help, Haitao. Problem solved. It looks like I just need a good starting coordinates. I'll try spin-polarized calculation to see the difference. On Mon, 5 Feb 2007, Haitao Liu wrote: Have you tried spin polarized calculation? O3 should have considerable amount of radical characte

Re: [SIESTA-L] About Ozone

Have you tried spin polarized calculation? O3 should have considerable amount of radical character. Haitao You Lin wrote: Dear collegues: I was trying to run relaxation on ozone(O3) molecule. Looks like it is not stable. I have tried both the LDA and GGA pseudo-potentials found on siesta web

[SIESTA-L] About Ozone

Dear collegues: I was trying to run relaxation on ozone(O3) molecule. Looks like it is not stable. I have tried both the LDA and GGA pseudo-potentials found on siesta website. I set everything default. The molecule always seem to dissemble. Could somebody please point out what I might be wro