Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3

Dear Ajay, The electronic configuration of Carbon is 1s2 3s2 2p2. Where, 1s2 is the core orbital (the number 1 at the top left represents this, i.e, no. of core orbitals) and 3s2 2p2 are the valence orbital(the number 2 at the top right represents this, i.e, no. of valence orbitals). 12

Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3

Dear Ajay, The electronic configuration of Carbon is 1s2 3s2 2p2. Where, 1s2 is the core orbital (the number 1 at the top left represents this, i.e, no. of core orbitals) and 3s2 2p2 are the valence orbital(the number 2 at the top right represents this, i.e, no. of valence orbitals). 12

Re: [SIESTA-L] Generation of Pseudo potential File For carbon For L Upto 3

Dear Ajay, I would like to correct a mistake in my answer. The ground state electronic configuration of Carbon is 1s2 2s2 2p2 (I wrote 1s2 3s2 2p2 instead). Sorry for the error. Thanks Afsal - Original Message - From: "KAREEKUNNAN Afsal" To: siesta-l@uam.es Sent: Wednesday

Re: [SIESTA-L] cut-off Radii & Atomic Coordinates

Dear Ajay, Let me answer your first question. Cut of radii is the value of 'r' beyond which the All Electron (AE) wave function and the Pseudo Valence wave function exactly matches with each other. I can give you two rules of thumb to select cut of radii: 1. Cut of radius (Rc) should be larger

Re: [SIESTA-L] Plotting Bandstructure in Siesta

Dear Ritwik, Ans-1 : The above high symmetry points are given in terms of reciprocal lattice vectors. So you need to use "BandLinesScale ReciprocalLatticeVectors". Also, please not that the coefficients of the point K given above should be K: (1/3,1/3,0). Ans-2 : There is no need to make a c

[SIESTA-L] How to get the wave function

Dear SIESTA users and developers, I would like to get the wave function corresponding to the each bands in my calculation. I want this information to compute the following, i,e <ψn(k)|Vx|ψm(k)>. Thus I would like to get the complete wave function for first few bands. I used the option "WFS.Wri

[SIESTA-L] Imaginary part of the wave function

Dear Siesta users and Developers, I would like to get the wave function corresponding to the each bands in my calculation. I extracted the coefficients from the .WFSX file and the orbital shape as well (given below). As I understand, each orbital is the product of its radial part and the 'real

Re: [SIESTA-L] Bands at lower energies

Dear Sunetra Das, >From your mail I understand that the system is a semiconductor. So, from my >understanding, as far as the Fermi level lies in the gap (between valence and >conduction band), the difference really does not matter. Since in both your >case and in the published case, the Fermi

Re: [SIESTA-L] wsf.band.max problem

Dear Maryam Jamaati, It is specified by putting the number of highest band you need to calculate fatbands. An example is given below. WFS.Write.For.Bands .true. WFS.Band.Min 1 WFS.Band.Max 10 This gives the information for bands from 1 to 10. Note that WFS.Band.Min represent the band with

Re: [SIESTA-L] wsf.band.max problem

max problem Dear Afsal, Thanks a lot for your kind helps. We read the mentioned tutorial. But our problem doesn't solve. We want to know how one can specify WFS.Band.Max for different physical systems. Best regards, Maryam Jamaati On Fri, Feb 2, 2018 at 2:13 AM, KAREEKUNNAN Afsal <

Re: [SIESTA-L] SOC "spin-orbit coupling" error

Dear Koussai, I think the problem is with the pseudo potential. In order to do spin-orbit coupling calculation, you need to have a "relativistic" pseudo potential. You can construct a relativistic pseudo potential file from a non-relativistic one using "ATOM" package. Here is the manual: https

Re: [SIESTA-L] Issue of writing WFSX file

Dear Xiaoning, I think you need to put the following lines in the input file to generate the WFSX file. WFS.Write.For.Bands .true. WFS.Band.Min 1 WFS.Band.Max 10 Kind regards, Afsal JAIST, Japan From: "Xiaoning Zang" To: siesta-l@uam.es Sent: Monday, February 11, 2019 8:48:46 PM S