Questions tagged [siesta]
For questions about using the SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) electronic structure program.
12
questions with no upvoted or accepted answers
4
votes
0
answers
23
views
Why am I observing spin-orbit coupling in only one direction (spin up or spin down) in SIESTA (DFT)?
Can someone provide guidance on how to include Spin-orbit Coupling (SoC) for the band structure calcualtion using SIESTA?
I have used the #Flag #Spin spin-orbit, but I only obtained spin dependence in ...
3
votes
1
answer
70
views
Error in TranSIESTA: "The electrode down-folding region is 0 in the device region"
When I run a tranSIESTA calculation, the SCF converges, and the TBtrans output shows the following error:
...
- 359
3
votes
0
answers
54
views
Transiesta and Hartree potential
When performing TranSiesta calculations, I wanted to check if the Hartree potential is flat at the edges of the device cell in order to be sure that the device that I am considering is large enough.
...
- 967
2
votes
1
answer
17
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Large energy differences across successive geometry optimization steps in SIESTA
I am trying to calculate adsorption energies of acetophenone on a 6x6x3 nickel surface with about 12 Angstrom of vacuum above it using SIESTA 5.
I have arranged the molecule so that the ring plane is ...
- 423
2
votes
0
answers
30
views
transiesta convergence for defective graphene
I have a defective graphene system - 94 atoms (32 in both electrodes and 30 in scattering).
The transiesta run is just not converging. I get this message:
...
2
votes
0
answers
120
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Graphene Band Structure with SIESTA
I am struggling with getting a correct band structure for even pristine graphene using SIESTA. The issue is almost certainly the K point path. My graphene sheet (128C atoms) isn't the traditional ...
- 1,402
2
votes
0
answers
34
views
Request for Transiesta - Tbtrans error: "The electrode down-folding region is 0 in the device region"
When I run transiesta calculation, the scf converges, and the tbtrans output shows the following error,
...
- 359
2
votes
0
answers
94
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Transiesta SCF not converged
I have encountered a convergence problem in my structure device in Transiesta calculation, the calculation doesn't converge. Recently I try to decrease the mixing weight parameter to 0.00001. For some ...
- 359
2
votes
0
answers
54
views
1
vote
0
answers
31
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Transiesta convergence issue
I have a graphene system (94 atoms - defective graphene) I was able to converge both right and left electrode runs in just 8 iterations. But the scattering run (transiesta) is not converging even ...
1
vote
0
answers
34
views
Transiesta convergence
I'm trying to find the I-Vg curve of a specefic system using transiesta implementation of gate. The problem that I encountered is the non-convergence of calculation even though they get below the ...
1
vote
1
answer
112
views
Gate potential wiith siesta/transiesta
I want to study the effect of adding a gate to quantum transport device, the problem that i encounter is that in siesta manual there are two methods to do so, the first is "Geometry.Charge" ...