Re: [SIESTA-L] WARNING: Qtot, Tr[D*S] differ

your fdf and pseudo? (if you prefer you send them directly to me) Best, Eduardo On 09/04/2008, at 21:06, Salvador Barraza-Lopez wrote: Hello list, I am doing a calculation where a gold surface is covered with a magnetic molecule, via sulfur (thiol). I first performed a calculation

[SIESTA-L] Pseudo list not working today

Hello, I wish to use the Co pseudo from the new pseudo database. Somehow it does not seem to be working today: WARNING: The requested object does not exist on this server. The link you followed is either outdated, inaccurate. Please, excuse the inconvenience. This is the url:

[SIESTA-L] Electron occupancies in SIESTA

Hello SIESTA users, I would like to know if there is a way to obtain the electronic occupancies for a given eigenstate in SIESTA. I know one can determine this by the location of the Fermi energy but still would like to know if there is another way to obtain occupancies for electronic

[SIESTA-L] PDOS

Dear Marcos, David, Thank you for pointing out the meaning of the z-flag on the PDOS file. Yet, have you actually plotted the PDOS for spin-polarized systems at some point? I created a small script to plot the PDOS for a very simple system: A Mn dimer. I know the eigenvalues are very close

[SIESTA-L] PDOS file

Hello, I am working with a spin-polarized system and I would like to plot the Projected density of states (PDOS). Looking in the manual, not much info can be found. I have two questions: z=1 is for spin-up electrons and z=2 for spin-down electrons? Also, the actual PDOS data has two columns,

[SIESTA-L] Principal number channels on atom utility

Hi, I am trying to build a pseudopotential file for Mn within GGA-PBE. I have seen Miguel Pruneda's input file which is defined to include 3s, 3p, 3d and 4f channels. The pseudo is polarized (by leaving out two electrons on the 4s channel, which the pseudo program can not generate if s

Re: [SIESTA-L] atom label ordering problem

Hello Chu, The issue here is when you change the ordering on the Chamicalspecies block, you are changing the atomic species also in your coordinate set. Did you leave the coordinates unchanged? For instance, if an atom with coordinates X Y Z 1 was assigned to species 1, then by renaming the

Re: [SIESTA-L] About unoccupied channels in the basis set

Hi Marcos, I read some time ago a post by Nichols Romero on this subject. From that post, and the responses on it, it appeared that there is not a further implementation of the 'pseudo generation code' for two channels with the same angular momentum. Regards, Salvador.

Re: [SIESTA-L] Erbium

electronic configuration is: [Xe]4f12 6s2 I'd like to have the 5s and 5p orbitals as semicore and the 4f, 5d, 6s and 6p as valence, just like in the Ba example in the atom manual. So after choosing the various r_c like suggested by Mr. Salvador Barraza-Lopez in a recent contribution in this mailing

Re: [SIESTA-L] input_phenol

Hi Cornil, May I inquire how you obtained your value for PAO.EnergyShift? The problem originates from the overlap matrix. Choleski diagonalization requires S to be strictly equal to its transpose. I've seen this problem happening to me a couple times. My advice would be for you to plot your

Re: [SIESTA-L] pseudopotential problem

that your pseudos are GGA, then they should all be GGA, or else all LDA. Cheers, Marcos Thank you very much. Regards Bozo -- -- Salvador Barraza-Lopez Department of Physics Virginia Tech Blacksburg VA, 24060 [EMAIL PROTECTED] (540) 231 3308

Re: [SIESTA-L] Gold band structure

for your help, Salva. * Salvador Barraza-Lopez 3223 BI University of Illinois +1(217) 244 1964 (Office) https://netfiles.uiuc.edu/barrazal/www/ *

[SIESTA-L] Gold band structure

#K %endblock BandLines MeshCutoff 200 Ry MaxSCFIterations 100 DM.NumberPulay 3 DM.MixingWeight 0.2 * Salvador Barraza-Lopez 3223 BI University of Illinois +1(217) 244 1964 (Office) https://netfiles.uiuc.edu/barrazal/www/ *

[SIESTA-L] Charge 'density(?)' from atom program

Dear developers and users, I have a couple questions regarding the charge plot from an all-electron calculation (or pseudo, does not matter) in atom. The first one is about the units in this plot. The horizontal scale is in Bohr but what would be the units for the vertical plot? Perhaps

Re: [SIESTA-L] Not converged ?

of those variables. Best regards, Salvador. * Salvador Barraza-Lopez 3223 BI University of Illinois +1(217) 244 1964 (Office) https://netfiles.uiuc.edu/barrazal/www/ *

Re: [SIESTA-L] [SIESTA-] Nanotubes cordinates-broadening

with what you get; This a limiting procedure, there's nothing to it. Please also look at the archive; there is an extensive discussion on this point. Regards, * Salvador Barraza-Lopez 3223 BI University of Illinois +1(217) 244 1964 (Office) https://netfiles.uiuc.edu/barrazal/www

Re: [SIESTA-L] Questions on OrderN procedures

Dear Professor Ordejon, I will be looking forward for the next release. Thank you very much for your comments. Salvador Barraza. * Salvador Barraza-Lopez University of Illinois-UC 244 1964 (Office) 367 6756 (Home) *

[SIESTA-L] Questions on OrderN procedures

Dear SIESTA-developers/users I have explored the mailing list trying to obtain info regarding orderN procedures. But there is not much. Or to be precise, there is not enough for me to make a sucessful run. I have unstabilities after the second scf cicle. The gradient goes out of bounds. The fdf