Re: [SIESTA-L] Questions about Transiesta

t; TranSIESTA .TSHS files. See for example fig 8 in > http://pubs.acs.org/doi/abs/10.1021/jp400062y > > Regards > Henrik > > > 2013/6/13 Gabriele Penazzi > >> On 06/13/2013 08:24 PM, Artem Baskin wrote: >> >>Thank you Nick and Gabriele for your ki

Re: [SIESTA-L] Questions about Transiesta

ot;) > other time and bias-dependent effects may be governing the motion/position > of the atoms. In this case you need to do further studies of your system > and relaxing in siesta/transiesta might not provide the full picture. > > Kind regards Nick > >> >> >> On 26-Ap

[SIESTA-L] Questions about Transiesta

get. If anyone could comment on at least one of the issues listed above, I would be very obliged. Best, Artem Baskin

[SIESTA-L] Non equilibrium density of states in Transiesta

han the Fermi energy of electrodes in the absolute energy scale. I would expect some charging of the sandwiched molecule due to the contacts with electrodes. Did anybody tested this effect in Transiesta? Any info or comments would be greatly appreciated. Best, Artem Baskin

[SIESTA-L] Non equilibrium Density of States in Transiesta

han the Fermi energy of electrodes in the absolute energy scale. I would expect some charging of the sandwiched molecule due to the contacts with electrodes. Did anybody tested this effect in Transiesta? Any info or comments would be greatly appreciated. Best, Artem Baskin

[SIESTA-L] Non equilibrium Density of states in Transiesta

Hey Siesta/Transiesta Users, I have a question about the Transiesta. in particular I am interested in how to calculate the density of states (total, projected, local) at non equilibrium (under non zero bias). The problem is that if I include, let's say, a block "ProjectedDensityOfStates" into the

[SIESTA-L] Non equilibrium Density of States in Transiesta

han the Fermi energy of electrodes in the absolute energy scale. I would expect some charging of the sandwiched molecule due to the contacts with electrodes. Did anybody tested this effect in Transiesta? Any info or comments would be greatly appreciated. Best, Artem Baskin

Re: [SIESTA-L] Question about TRANSIESTA

> > > On Fri, Jun 22, 2012 at 4:21 AM, Artem Baskin wrote: > >> Dear SIESTA/TRANSIESTA users, >> >> I have recently read the paper (PRB 81, 205437) and found it very >> interesting and enlightening. Since I want to reproduce these results, >> >> I

[SIESTA-L] Question about TRANSIESTA

ind your answers very useful. Sincerely, Artem Baskin PhD candidate, Department of Chemistry, University of Illinois at Chicago

Re: [SIESTA-L] Fwd: MINVEC error message

is vectors". Perhaps, there is a way how to fix it in the MINVEC.f program,I don't know how. In SIESTA 3.1 I did not experience any problem with different combinations of basis type vs. basis size, DZP is available. Hope, this helps. Best, Artem Baskin Chemistry Department University of Illi

Re: [SIESTA-L] Fwd: MINVEC error message

is issue. I would be very obliged if you could send me your .fdf file to check it. Best regards, Artem Baskin Chemistry Department University of Illinois at Chicago On Thu, Jan 26, 2012 at 4:10 AM, Alberto wrote: > Dear Siesta Users, > > I'm trying to use siesta-ldau to improv

[SIESTA-L] Basis vectors linear dependence when calculating optical properties

Dear SIESTA users, I am trying to calculate the optical properties of graphene-based material. Despite very clear explanations of the related options in the manual I experience some problems in running jobs with OpticalCalculation option set to be true. Here's the problem. This is a part of my .

[SIESTA-L] Question about optical properties

any Thank's for help, Artem Baskin, PhD student

[SIESTA-L] Problem with Minimum split_norm parameter

orbital with split_norm = 0.15000 See manual for new split options ERROR STOP from Node:0 Does anybody know what it means and how to overcome this problem? For the .fdf file, please, see the attachment. Best regards, Artem Baskin zntp8Nai.fdf Description: application/vnd.fdf

Re: [SIESTA-L] Question about Denchar

Dear Andrei, Thank you very much for your assistance. It seems that I overlooked the option that you pointed out. But, still there is a problem. WaveFuncKPoints block does allow to specify the k-points at which wavefunctions are calculated. This is how we can control this aspect at the stage of m

[SIESTA-L] Question about Denchar

Dear Siesta users, I have a question related to the Denchar utility. When I calculate the electronic wavefunctions I have encountered with a problem. Let's consider a system consisting in N (e.g. carbon) atoms. In order to calculate the band structure I use DZP basis set (13 orbitals for an atom) a

Re: [SIESTA-L] Three simple questions about SIESTA

ll be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago 2010/10/14 Marcos Veríssimo Alves > Artem, > > On Thu, Oct 14, 2010 at 6:06 PM, Artem Baskin wrote: > > Dear Siesta 3.0 beta users! Thank you for you time. > > I have three si

[SIESTA-L] Three simple questions about SIESTA

for neutral Na is enough? Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] Three simple questions about SIESTA

for neutral Na is enough? Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] Graphene nanoribbon structural relaxation

energy and so on of non-relaxed geometry. Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] Graphene nanoribbon structural relaxation

energy and so on of non-relaxed geometry. Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] Graphene nanoribbon structural relaxation

energy and so on of non-relaxed geometry. Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] Graphene nanoribbon structural relaxation

energy and so on of non-relaxed geometry. Any help will be appreciated, Thank you in advance Artem Baskin, PhD student, University of Illinois at Chicago

Re: [SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

respectfully, Artem Baskin PhD student, University of Illinois at Chicago On Thu, April 29, 2010 6:05 pm, Marcos Veríssimo Alves wrote: > Artem, > > For a moment I thought I was completely hallucinating about my previous > experience with graphene :) but then I remembered that if you don't

Re: [SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

some help. Could you push me to the right direction? Thanks a lot, Artem Baskin, PhD student, University of Illinois at Chicago On Wed, April 28, 2010 2:25 am, Marcos Veríssimo Alves wrote: > Artem, > > Before proceeding to any other discussion: if this is indeed the complete > inp

Re: [SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

ctive (enlightening) advice. Artem Baskin, PhD student, University of Illinois at Chicago On Thu, April 22, 2010 7:35 pm, Marcos Veríssimo Alves wrote: > Artem, > > Let's go step by step. The fact that you get "good" results with graphene > only at the Gamma point seems ex

Re: [SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

, the procedure did not converged, and I don't know how to have it converged. Moreover, form one step of the iteration to another one the charges on the edge H-atoms are fluctuating getting more and more asymmetrical. This is another manifestation of the non-zero dipole moment. Best, Artem Baskin, P

[SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

r, so I could not reach the correct results. Any help will be appreciated. Artem Baskin, PhD student, University of Illinois at Chicago

[SIESTA-L] K-point sampling (armchair and zigzag nano ribbons)

viour, so I could not reach the correct results. Any help will be appreciated. Artem Baskin, PhD student, University of Illinois at Chicago