Re: [SIESTA-L] Really Need Help on "NPT Ensemble"

2013-10-30 Por tôpico apostnik
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

Re: [SIESTA-L] Really Need Help on "NPT Ensemble"

2013-10-30 Por tôpico apostnik
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

Re: [SIESTA-L] About the I/O of new transiesta and tbtrans

2013-10-30 Por tôpico zgp121
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

[SIESTA-L] positive and negative bias convergence

2013-10-30 Por tôpico Alen H
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