[SIESTA-L] the length of the electrodes in Transiesta

Dear Nick Papior, I am simulating the transport properties of defects, like vacancies and line defect, in monolayer MoS2. I want to keep the leads as small as possible so that I can increase the number of atoms in the central region in order to calculate these effects as accurate as possible. Ther

Re: [SIESTA-L] Parameters for zeta

Dear Riya, You can tune these value using their tags which well explained in the manual. As you decrease the energyshift your first orbitals will get larger and vice versa. Slit norm helps you to modify the tail of the second and higher order ZETAs in the atomic orbital's expansion. However, to u

[SIESTA-L] structure relaxation by PBEsol - electronic structure PBE

Dear users, I am optimizing my unitcell of monolayer MoS2 with PBEsol functional and then calculate electronic structure with PBE. PBEsol gives LC=3.167 in a good agreement with experiment while PBE gives LC=3.22 (almost) when I start from experimental value LC=3.16. All with default values as inp

[SIESTA-L] ghsot atom in a 5times5 monolayer supercell

Dear SIESTA users, I am trying to create vacancies inside a monolayer of MoS2. I am calculating electronic properties both with and without "Ghost Atom". When I add ghost atom there will be an addition of (-6) charges into the supercell. I just introduced to the concept of ghost atoms. Can anyone

Re: [SIESTA-L] ghsot atom in a 5times5 monolayer supercell

hus energies will > be lower. > > Search for "BSSE" in the list archives, there have been several > discussions on the subject. > > Regards, > > Roberto > > On 06/06/2017 07:48 AM, MB MB wrote: > >> Dear SIESTA users, >> >> I am t

[SIESTA-L] Difference between fee energy and total energy

Sear SIESTA users, What can it be concluded when Free Energy and Total Energy are different in a band structure calculation? I mean if their subtraction is non-zero. Best regards Mohammad

[SIESTA-L] inequality of total energy and free energy

Dear SIESTA users, I have created a Mo and MoS6 vacancies separately in a 6times6 supercell of MoS2 monolayer. However, At the beginning and end of band structure and optimization calculations, I get a difference of Etotal and FreeEng about 6 to 100 meV. I am using DZP minimal basis and GGA-PBE as

[SIESTA-L] Pseudopotential for Tungsten

Dear SIESTA users, Does anyone of you know how do I get a tested Pseudopotential for Tungsten to use it for calculations on WS2, for example?? Thank you in advance for your help. Best regards Mohammad

Re: [SIESTA-L] Pseudopotential for Tungsten

cience/article/pii/S0927025614007940#f0005 > > The name is : "Systematic pseudopotentials from reference eigenvalue sets > for DFT calculations" > > Cheers, > Nicolas > > > MB MB wrote : > > Dear SIESTA users, >> >> Does anyone of you

Re: [SIESTA-L] Plotting Bandstructure in Siesta

Dear Ritwik, The symmetry points are correct. You should use ReciprocalLatticeVectors And it depends on you how to choose the symmetry line. I choose a loop so to say but you can put only Gamma K and M. Check papers on your material regarding this matter. Best Mohammad On Wednesday, June 28, 2

[SIESTA-L] change DOS as increasing supercell size

Dear SIESTA users, I really need your help. I am studying defects in MoS2 2D structures. As I increase the size of the supercell from 5*5 to 8*8, the position of defects states changes in DOS diagram I use DZP basis set and default values to create orbitals. Is there any suggestion why this h

Re: [SIESTA-L] change DOS as increasing supercell size

ering Divison, > IBN Sina Building, KAUST, > Thuwal, KSA > *=======* > > On Tue, Aug 8, 2017 at 3:55 PM, MB MB wrote: > >> Dear SIESTA users, >> >> I really need your help. I am studying defects in MoS2 2D structure

[SIESTA-L] Unfolding the supercell band structure

Dear SIESTA users, I was wondering how can I unfold the band structure of a supercell from SIESTA outputs? Thank you in advance for your help. Best Regards, Mohammad

Re: [SIESTA-L] Siesta scattering calculation

Dear Vipin, Please take a look at this link to the TranSIESTA tutorial: https://github.com/zerothi/ts-tbt-sisl-tutorial Here you will find many examples in different situations how to run transport calculations. Best, Mohammad On Tue, Jan 28, 2020 at 10:37 AM Dr. Vipin KUMAR wrote: > Dear Si

Re: [SIESTA-L] Error in Electrode Calculation in 4.1-b4

Hi Dwaipayan, It would be easier to answer your question if you could you share your input!? Best, Mohammad On Sun, Feb 9, 2020 at 10:02 PM Dwaipayan Chakraborty wrote: > Dear All, > > I have done calculations for electrode and scattering region in version > 4.0 but when I am trying to do the

Re: [SIESTA-L] Error in Electrode Calculation in 4.1-b4

>> DM.MixingWeight0.03 # New DM amount for next SCF cycle >>> DM.Tolerance 1.d-4 # Tolerance in maximum difference >>> DM.UseSaveDM true # to use continuation files >>> DM.NumberPulay 5 >>> Diag.Divi