[SIESTA-L] Help about C, N, H ,O pseudo-potentials

Dear collegues: Could you please tell me where I can find good GGA(PBE) pseudo-potentials and basis sets for C, N, H ,O? I can only find LDA pseudo-potential for H; LDA and GGA(PB) pseudo-potentials for C and N; LDA and GGA(BLYP) pseudo-potentials for O. Thanks. **

Re: [SIESTA-L] Fermi level in Siesta

Many thanks, Oleksandr, I am now convinced that my band diagram and my optical property calculations are correct for the ground state, the knowledge of how the Fermi level is calculated in Siesta will help me to estimate the optical scissor operator delta E... Andrey -Original Message- F

Re: [SIESTA-L] Fermi level in Siesta

Dear Andrey, I do not know whiuch the energy reference chosen by Siesta, but actually you shouldn't care. Whatever this choice might be, it is by definition arbitrary. As you correctly state, once you refer your eigenvalues to the calculated we-don't-know-how Fermi level, you'll obtain cons

Re: [SIESTA-L] Fermi level in Siesta

Hi Siesta users, I am wondering if anyone knows why the Fermi energy computed by Siesta comes out to be negative? Where does Siesta count the energy from? - I am sure, it does not count it from the ground state. At the same time, the computed bands are very similar between Siesta and other re

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] DOS

Dear Neil, I think you should redirect SIESTA the whole output to the file and post it here. Basically, your problem may not be related to SIESTA, but e.g. to some problems/limits of your system. On 06/02/07, Neil Dixon <[EMAIL PROTECTED]> wrote: dear all, basically i have found that the reason

Re: [SIESTA-L] DOS

On Tue, 6 Feb 2007, Neil Dixon wrote: | dear all, | i am a new user of siesta.can u please tell me which command give me systemlabel.DOS file in my output.I have set the range of PDOS and LDOS but yet i have not got any systemlabel.PDOS ya systemlabel.LDOS files.is there any command which gives

[SIESTA-L] DOS

dear all, basically i have found that the reason of not gettinf .DOS and other files because of the fact that my siesta run does not completed till the end.but i have not got any error in the output file.when its starts with CG move =1 and so on in the mid way of say CG move # 4 it stops and as

[SIESTA-L] DOS

dear all, i am a new user of siesta.can u please tell me which command give me systemlabel.DOS file in my output.I have set the range of PDOS and LDOS but yet i have not got any systemlabel.PDOS ya systemlabel.LDOS files.is there any command which gives the respective files in the outpit? please

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