[adf-list] band negf作业脚本

Soni,S. S.Soni在Rug.nl.
2018年9月19:32:08周三

Dear ADF users,

I have been following the online tutorials on NEGF BAND formalism, in order
to compute transport properties of an Au-bipyridine-Au molecular junction,
and that has been going good so far:
//www.tofoba.com/doc/Tutorials/BAND/NEGF_molecular_junction.html

However, it's not possible/pleasant to run these heavy calculations on
login-node of our supercomputer occupying all the nodes, preventing other
users from using them. I tried to use the details in this webpage to
restrict the number of nodes to 4, but this didn't work either:
//www.tofoba.com/faq/#i-do-not-want-to-run-on-all-cores-how-can-i-limit-the-number-of-processors-used-by-adf

So, in the end, I decided to submit these calculations as jobs instead, but
I am facing difficulty in writing the job script and the input file. While
I am more confident about the runscript (*.sh), I am not so confident about
my input file (*.run). I have attached both of them along with this email.
Can anyone help me out?

Best,
Saurabh Soni
Ph.D. student,
Chemistry of Molecular Materials & Devices
Zernike Institute for Advanced Materials &
Stratingh Institue of Chemistry
University of Groningen
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