PWmat

In our MSTATION, we have preinstalled some other open source packages Quantum Espresso(PWscf), LAMMPS(GPU version) and CP2K. In order to help the users to make a quick access to the software, we here give some tested examples of the above softwares. 


You can download the examples in the below. After that,  you can extract it anywhere on MSTATION. If you want to run the examples, just type in the command line: ./run.sh. Then the shell scripts will generate the input files or copy the essential files to the working directory. What's more, you can also refer to the README file for more information.  


1. Quantum Espresso

Here we give some examples about pw, ph, pwcond, neb, cp, w90, want. You can download them from here. In every example, we give a script to run the package of Quantum Espresso. You can view the script to step into procedure of the calculation.


2. Lammps

In the lammps directory, we have test all the examples. You can refer to the scripts "run.sh" to see how run LAMMPS GPU version. For some examples, there may be errors in running GPU version. So one have to run the CPU version. This is because the LAMMPS GPU version is not fully develpped. You can go to the website for more explanation about it. From our tests, most of the basic function is well accelerated by GPU. At last, you can download the examples here.


3. CP2K

In the CP2K directory, we show some examples about ATOM / DFTB / EP / FARMING / FE / Fist / MC / QMMM / QS / SE / ... . You can go to the sub-directory and see how to run cp2k from "run.sh". Be care: the "data" directory contains the needed files such as pseudopotentials. So one should take care of this directory if you want to edit the input file. The download link is here.