Re: [SIESTA-L] Did anyone run atomization energy for small organicmaterial?

ghost atom settings will have exact same basis in real space. Through this way you may compare their groundstate total energies on same footing (they are shifted with same amounts ). Correct me if my explaination is wrong. Best, Jin Zhang On 2/9/07, Zhanyu Ning <[EMAIL PROTECTED]> wrote

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

Re: [SIESTA-L] Question about LDA and GGA pseudopotential

Your meshcutoff is too low (especially for GGA). Try to increase it to 200 or more until convergence reached. Also, a 0.01 deviation is not that bad. Jin Zhang On 2/2/07, Dr. Y. Lin <[EMAIL PROTECTED]> wrote: On Thu, 1 Feb 2007, Oleksandr Voznyy wrote: >> 1) Why is GGA pseudo-pot

Re: [SIESTA-L] siesta-2.0 problem

Dear bipul, If you're using ext2 fs, you can try to dump them out. Google "ext2 dump" may help. Regards, Jin Zhang Department of Physics, Peking University, PRC bipul rakshit wrote: I am facing a major problem. I installed siesta in my computer successfully. But some ho