Dear Pedram,
I think it could be good if you carefully think about
what actually you want to achieve,
and why not get something to read about molecular dynamics.
You have a periodic system with 4 atoms per cell.
You say you relaxed your system in CG scheme; fine.
Now, molecular dynamics needs som
Dear Pedram,
I think it could be good if you carefully think about
what actually you want to achieve,
and why not get something to read about molecular dynamics.
You have a periodic system with 4 atoms per cell.
You say you relaxed your system in CG scheme; fine.
Now, molecular dynamics needs som
Dear Nick,
The patch works. Reminder: for transiesta, one should replace the m_ts_options
and go to the Obj directory removing m_ts_options.* files. Before iusse "make
transiesta", one should "sh ../Src/obj.sh", or the patch does not work. If you
do a "make clean" and "make transiesta", there i
Hi all,
I have a sequence of positive and negative bias applied on a system, for the
negative bias( -1.6V) it took 25 steps for transiesta to converge but for the
positive bias (1.6 V) it exceeds 100 steps without converging.
Any one knows the reason?
Regards,
Alen