The Work page allows you to manage each work that contains Workflow.




Work, having the folder-like concept, contains all parts (modules) of a simulation project. It is different concept to Job, a single command that is submitted to execute the calculation to the MatSQ server, one Work can include multiple Jobs.
In the Work page, you can simply experience the whole process of material simulation and electronic structure calculation, from structural modeling to graphical post-processing of results. The software packages currently available are Quantum Espresso (QE) for DFT, LAMMPS for MD, Open Calphad for thermodynamic simulation.
Look the Workflow Template on the Work page. Add modules according to the Workflow Template to make desired DFT results. Besides, Click on the New Work icon to configure the workflow directly. Add modules yourself, and create your own workflow that fits your research.



To use various functions easily, MatSQ modularized many of the functions needed to perform simulation studies. Some modules function independently, but others must be connected to other modules.
The types of modules are as follows:

It is a visualizer for creating, identifying, and modifying atomic structures to perform simulations.
It is a module for performing simulations in which you can set up (QE/LAMMPS/Calphad input script, parallel computing options) to perform simulations. MatSQ provides a graphical user interface (GUI) for the easy use of Quantum Espresso, LAMMPS, and Open calphad codes. These modules must be connected to the Structure Builder module for use, except the Calphad.
The Analyzer module is used to present simulation calculations in graphics. It must be connected to the Simulation module for use.
These are modules for convenience. Examples are the Job Loader module to load a previous job and the Memo module to enter additional information.

By default, workflow performs simulations by adding the Simulation module under the Structure Builder and then adding the Analyzer module to view the results graphically. See Modules for more detailed information about each module.



You can see the menu bar, module selector, for adding a Module at the bottom of the Work page. Select to add the desired module. Modules belonging to Simulation and Analyzer must be connected to other modules for use. For information on connections, refer To use modules.




'Connect' is the most important part of configuring workflow in MatSQ. A workflow can be created by assembling multiple modules as if it were assembling blocks. Connect means that bring the information in the selected module becomes available to other modules (The module that clicked the plug icon) as well, and it is a feature that must be used to activating the modules belonging to 'Simulation' and 'Analyzer'. You can connect the two modules through the following method:

Name Module Click on the module name to rename it.
Move Drag and drop the header of a module to move the module.
Fold If the scrollbar is too long, press the ▲ button next to the module name to fold, and reduce the scrollbar.
Simple memo Enter a short memo in the module.
Connect module Press this icon, and click on any part of a module to connect two modules.
Report issue If an error occurs while using MatSQ, press the Report Issue icon to report it. The Report Issue window contains user account information and information for troubleshooting. Describe the bug in the message to help with the problem.
Remove Module Press this button to delete a module. Deleting the parent module also deletes the linked sub-modules. If you want to cancel this operation, refresh the page to load the last saved state.




It is ready to start the calculation if you have completed all the settings in the 'Simulation' modules. For the input script setting, please refer to each sections on Modules category.
Enter the job name in the Job Name window before clicking on the Start Job! button. Use a name that is distinguished from other jobs to avoid confusion between one and other calculations.
Resource allows you to adjust the type of server and parallel computing options. The server type can be selected from On-Demand or MAXFlops (MAXFlops is only available to MAXFlops users. Refer to the Maxflops documentation). The parallel computing option next to the server selection refers to the number of cores. Up to 36 cores are available in a single node.
Tick in the Finish Notice checkbox if you want to be notified via email after the job completion.
After clicking the Start Job! button, click the ▶ icon on the top bar to open the dashboard. It shows the progress status of the operation, as shown in the following figure. If you need it, you can pause the job, resume, or stop. The finished/stopped job will be deleted on the list.




Number of cores  cores
Calculation time hrs    min    sec
Total calculation time  hrs
Total credits $  ($ 0.25 / cpu·hours)





Template is a workflow that is prepared for users who are not familiar in calculations.
There are templates available for various workflows. Select an appropriate template for the data you want to obtain.
Follow the steps, and you will be provided with a great guide to getting results quickly and easily.



>Example video

This template is a workflow prepared to obtain the model’s total energy using DFT. It consists of the following steps:

The scf (self-consistent field method) type is set to the Quantum Espresso module by default. If structural optimization is required, you can change the setting to “relax” or “vc-relax” for calculations. Refer to the Appendix for further information on the input script settings.


>Example video

This template is available to obtain the electronic Density of States (DOS) data of the structure.

DOS data is strongly influenced by the k-point settings. It is recommended that the k-point grid be set densely to obtain a good DOS graph.
For more information, refer to MatSQ's Weekly tip #6 density of states.



>Example video

This template is designed for easier computation of charge density (electron density) differences. Two charge densities must be calculated in advance to compute charge density differences.

When calculating charge densities, two solvers are used: PWscf and Charge Density. For more information about input script keywords, see the Appendix and QE input description page for post-processing .


>Example video

To calculate a band structure, you have to go through several stages of calculations, including the basic DFT calculation (PWscf: scf), the calculation of eigenvalues along high-symmetric points (PWscf: bands), and the calculation to reorder k-points and corresponding eigenvalues (Band Structure). You can calculate the band structure by performing the following steps:

To obtain a continuous band structure, you must select {crystal_b} as the k-points mode in Step 3 to have the k-point follow the high-symmetric point path. For more information about input script keywords, see the Appendix and QE input description page for band calculation .




ID A unique value for each work that is different from the Job ID
Name The name of a work
Formula A brief view of the structure inside the Structure Builder of the corresponding work page
Updated Shows the last saved time
Modules The type of module inside the corresponding work
Clone Clones the work to create a new one
Delete Deletes the work you chose but not the calculation data



Work Tags are used to categorize multiple works easily. Tags can be modified with the work name or set within each work page. Each tag is separated by a comma.
The tags you have set can be retrieved by pressing the #button on the Work page. Select the tag you want to search, and click button to find the work with the tags.

This page has been created by SimPL. Last update: Jun 09, 2020