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Questions related from T.Shanmuka Rao
I am using SIESTA 4.1.5 version I have done electrode calculation seperately for both left and right electrodes and mentioned .TSHS files of both in .fdf file of scattering calculation after...
16 January 2023 8,802 0 View
Respected Nick Papior, Sir Iam using SIESTA v4.0.2 I want to fix electrode position in scattering region calculation. In manual of v4.0.2 SIESTA it is given as %block...
07 December 2022 8,277 1 View
While optimizing the scattering region using gold electrodes in SIesta v4.0.2 i used this below showed inputs to fix electrodes positions %block GeometryConstraints position from 1 to 8...
06 December 2022 6,826 0 View
Can anyone please help me how to do convergence test for K-points, meshcutoff, lattice parameters in SIESTA and also if you are comfortable please share some infput files related to it. Thanks...
17 November 2022 6,602 3 View
I have done Voltage - Current (transport properties) study using TB trans after scattering calculation using Transiesta. After getting these I-V results I have seen that many ups and downs are...
13 November 2022 940 0 View
Is there any file we can use to find HOMO-LUMO after SIESTA (or) Transiesta Calculation.
10 October 2022 5,875 2 View
how to calculate values to put under Kgrid monkhorst pack in SIESTA.
10 October 2022 6,336 2 View
How to make a scattering region
23 September 2022 3,117 3 View
I attached electrodes to the optimized macrocycle and again optimized, after that i calculated the molecular orbital then i found that the in HOMO and LUMO energy level the electron density is...
01 January 1970 1,714 0 View
