The 1st OpenMX hands-on workshop 2020
The 1st OpenMX hands-on workshop will be held on Feb. 14, 2020 in Institute for Materials Research (IMR), Tohoku University.
The hands-on workshop will provide a good opportunity to learn practical aspects of density functional theories (DFT) calculations
in a concise way to students and researchers who are interested in DFT calculations by OpenMX.
The series of lectures in the hands-on workshop will start from an introductory lecture on fundamentals of density functional theories (DFT),
and followed by lectures concerning practical implementations of OpenMX and its advanced extensions. Each of lectures is accompanied with
a tutorial session so that participants can experience actual calculations based on the lectures.
We are looking forward to seeing many of you.
Feb. 14th, 2020
Institute for Materials Research (IMR), Tohoku University.
Students and researchers who are interested in DFT calculations by OpenMX
13 participants who will be allowed to access a cluster machine (First come, first served).
Besides 13 participants mentioned above, participants can attend without being allocated to
have an account on the cluster machine.
Capacity of participants
Please make a registration via the
maintained by PCoMS.
Feb. 7th, 2020
Deadline of registration
Taisuke Ozaki$B!J(BISSP, Univ. of Tokyo$B!K(B
Mitsuaki Kawamura (ISSP, Univ. of Tokyo)
9:30-10:40 Introduction of DFT and OpenMX:
10:40-11:10 Hands-on lecture:
11:10-12:00 Login to computer and perform test calculations:
13:00-13:30 Geometry optimization, NEB calculations, and molecular dynamics:
13:30-14:10 Practical session (take a break properly)
14:10-14:40 Calculations of X-ray photoemission spectra:
14:40-15:20 Practical session (take a break properly)
15:20-15:50 Electronic transport calculations by NEGF:
15:50-16:30 Practical session (take a break properly)
16:30-17:00 Discussion session
Professional development Consortium for Computational Materials Scientists (PCoMS)
CCMS, Univ. of Tokyo
You should bring your laptop machine with X-terminal supporting ssh. You will be provided an account for a PC cluster installed in the ISSP
so that you can login the machine via ssh and run OpenMX. The installation of OpenMX on the PC cluster will be done by the ISSP.
We assume that you are familiar with linux and an editor such as vi and emacs. We will not have any course about how to use linux
in the tutorial sessions. If you are not familiar with those computer literacy, we stongly recommend you to learn those issues
as a homework before the participation of the hands-on workshop. As for the file transfer between your laptop and the PC cluster,
we recommend software WinSCP for windows users. Also, we recommend OpenMX Viewer, VESTA and XCrySDen for visualization.
The latter two software should be installed on your laptop machine before the participation. In addition, it is highly desirable
gnuplot to be available on your laptop machine to quickly visualize data.
Notes to participants in the tutorial sessions
If you are asigned as a participant who will be allowed to accesss a cluster machine, please send us ( firstname.lastname@example.org )
your public key for ssh.
The lecture materials will be available on the website. Please download them, and print out them by yourself before your participation if you need.
Also, we provide you the English manual of OpenMX Ver. 3.9 at the venue.