TranSiesta does not use the same file formats.
1) Eigenvalues cannot be calculated using the NEGF formalism, so you won't
get the eig file, ever.
2) If you use siesta-4.1 or later you will only get a projected DOS output
from TBtrans in the *.TBT.nc files. Subsequently you should use sisl,
https:/
Hello Rayan,
1. For Eigen files you may have forgot WriteEigenvalues true.
2. In order to extract PDOS, I am using sisl. Have a look at siesta mail or
nick Papior GitHub page for more details about that. You just have to install
sisl onto your terminal and then use the command sdata.
Hope
Thank you Dr. Papior,
I was successful in installing psml enable siesta in parallel
execution using your bash files.
But there is a problem arising that system is still searching for
psf pseudopotetials instead of psml.
I installed it multiple times hoping it would fix it but it doesn't. Is
there a
Hello everybody, I performed a transiesta run for armchair graphene
electrodes sandwiching a cobalt atom and the run was perfectly done at
different bais values. later, I tried to add an additional cobalt atom in
the scattering region, so that the graphene electrodes are now sandwiching
two cobalt
Could you attach the full output?
Also, never run siesta as root. It makes no sense, and HPC centers will not
allow it (at least they shouldn't).
If the executable is installed in another location, just make sure it is
executable by "others".
Den tor. 25. jun. 2020 kl. 20.16 skrev Yuvam Bhateja
