[SIESTA-L] Adsorption of Ag Cation on silica Surface
Hi all. I want to study the adsorption of Ag ion on silica surface. I have used co-ordinates of Ag from pdb file to study the adsorption behaviour for Ag atom but i am not sure how to do the same in case of Ag ion. Can anyone suggest? Thanks Younas
Re: [SIESTA-L] Why don't appear the electric density of Al in my simulation?
Hello, I'm pretty sure that in your case, the electronic charge density is indeed printed volumetrically, but it's inside the radius of the aluminum atom in your molecular visualizer, which is opaque. So, you have some options: 1) reduce the radius of your atomic sphere models 2) lower the threshold of the charge density isosurface 3) plot the charge density heat map in planar cross-sections, without sphere models (this is the manner that I see most often in publications) 4) change the opacity of your atomic models (depends on the visualizer) Any one of those should work in your case. Kind regards, On Tue, May 5, 2015 at 9:30 AM, Guilherme Maia Sawyer guisaw...@yahoo.com.br wrote: *Ab initio* calculations in the *AlFeO*3 compound have been performed using the SIESTA program package. Calculations of atomic geometry and electronic structure were performed within first-principles of Dendity-Functional Theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) including spin polarization. A 490 Ry cutoff was employed for the plane wave basis, and integrations over the Brillouin zone of the orthorhombic crystal were sampled with a 5 X 5 X 5 k-points mesh. My question is, Why don't appear the electron density for the Al? Appear for the O, and Fe... but not for the Al!! Anyone can help me with this issue?! *Why don't appear the electric density of Al in my simulation?*. ___ Guilherme Maia Santos Doutorando (PhD student) Multifunctional Devices Development Lab - MDDL Departamento de Física - DF (Departament of physics) Universidade Estadual de Maringá - UEM (State University of Maringá) University of Texas at San Antonio - UTSA -- *Abraham Hmiel, Ph. D.* http://abehmiel.net/about
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، Seyed Mohammad Tabatabaei smt...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad,
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Just to clarify, siesta does use relativistic pseudos. E On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، Seyed Mohammad Tabatabaei smt...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad, -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
I‘ve never seen anywhere in siesta about SOC basis, have siesta integrated it now? 2015-05-05 18:22 GMT+08:00 Emilio Artacho ea...@cam.ac.uk: Just to clarify, siesta does use relativistic pseudos. E On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، Seyed Mohammad Tabatabaei smt...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad, -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Why you do not try to generate your own relativistic pseudo potential? You can use ATOM and the input (INP) file downloaded from the SIESTA pseudo database. Then look at the manual, change the corresponding keyword, generate, test, use it and then share with us. []'s, @mps On Tue, May 5, 2015 at 8:15 AM, 邵德喜 dxshao...@gmail.com wrote: I‘ve never seen anywhere in siesta about SOC basis, have siesta integrated it now? 2015-05-05 18:22 GMT+08:00 Emilio Artacho ea...@cam.ac.uk: Just to clarify, siesta does use relativistic pseudos. E On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، Seyed Mohammad Tabatabaei smt...@gmail.com نوشت: Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad, -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
