Prabhleen Kaur

4 Questions 4 Answers 0 Followers

Questions related from Prabhleen Kaur

How to calculate the exchange coupling in a charged radical complex ?

I have a neutral complex with two magnetic centers. For this case it is easy to calculate the exchange coupling as the broken symmetry state is converged properly. But when I am making the complex...

10 October 2018 7,305 1 View

I am getting different answers with all the input (INCAR, POSCAR, POTCAR, KPOINTS)same in VASP ? what could be the issue ?

Two same calculations were run from different accounts in hpc-cluster, each on 2 nodes containing in total 48 cores. But in once case I am getting my calculations complete while in other case it...

01 January 2018 8,092 4 View

What is the difference in input of transiesta scattering region in siesta 3.2 and 4.0.1 ?

I have run transiesta calculations in version 3.2 but when I am trying to run in 4.0.1, the electrode part is running fine but for scattering region it is giving error: "The electrodes are not...

10 October 2017 2,156 2 View

What is the structure of files file.LDOS and file.RDOS in the TBTRANS run in Siesta ?

If they give the DOS of left and right electrode respectively, then is it fermi corrected ??

09 September 2017 2,700 9 View