Fast converging ELK simulation of electronic states in the ferromagnetic bcc iron.
ELK simulation of electronic states in the ferromagnetic bcc iron. For fatser convergence, first iteration applies large external magnetic field. This field is reduced by half in each iteration.
- 1 Model File Tree
- 2 Simulator(s) Used
- 3 Using Elk on Kogence
- 4 List of Other Elk Simulation Models on Kogence
- 5 Model New Results
Model File Tree
Elk is an all-electron full-potential linearized augmented-plane-wave (FP-LAPW) code for determining the properties of crystalline solids. It was developed originally at the Karl-Franzens-Universit¨at Graz as part of the EXCITING EU Research and Training Network project. The guiding philosophy during the implementation of the code was to keep it as simple as possible for both users and developers without compromising on its capabilities.
Using Elk on Kogence
In order to use Elk on Kogence free supercomputing platform, you can either fork and modify an existing Elk public project or alternatively you can also start from scratch and create a new Elk project. In either case you will generate a single input file
elk.in in text format. See detailed instructions below.
Fork and Modify an Existing Elk Project
Kogence hosts 30+ public Elk projects. See the list at the bottom of this page or click here. Click on any of the projects you like to open the project dashboard. In the project dashboard, look for a Section titled "Model File Tree".
If you click on the top most link labeled as "model" in this Section, you will be taken to project code listing page. Here you will see a toolbar that provides all the functionality to fork, modify and execute the project on supercomputing cloud with your choices of hardware and software choices. You will also be able to control privacy and collaboration settings.
Second last button on the top right toolbar is used to "fork" the project to make a personal copy for yourself.
If you click on the folder icon on the top far-left corner, you will see the list of all files in the project. If you click on any text formatted file in the list, that file will open on a syntax highlighted code editor in your browser window itself.
You can modify the code as you want. This approach can be used to modify projects that are based on software that have a text based input file to define and execute problems.
Kogence also natively supports software that are based on a Graphical User Interface (GUI) such as Comsol, Ansys, Abaqus etc. If your project is based on a GUI based software then you will edit and modify your project after starting the Kogence Interactive Remote Display in Step 10 below.
Third last button (the "wrench") on the top right toolbar is used to select hardware, software, privacy and collaborators. You will see 3 sub-tabs. The first sub-tab allows you to choose the type of cloud hardware/machine on which you want to execute your project.
The second sub-tab allows you to choose privacy settings, add collaborators and assign rights/permissions to them. You can choose to make some collaborators "admin" for this project. Those collaborators will now be able to add/delete collaborators and assign them permissions. They would also be able to further fork the project and potentially change the privacy settings to make it a public project. To prevent these actions you should make the collaborators "user" and not "admin".
The third sub-tab allows you to select the set of software you want to execute on the cloud.
In the snapshot shown, we have elected to have an
xterm available so we can do some miscellaneous post-processing. We put the
& in the textbox to run the
xterm in the background. Simultaneously, we have chosen to execute our Elk project. Once Elk project execution is done, we have chosen to start Octave software so we can postprocess and chart the simulation results.
Step 8:Then press the last button (the "play" button) on the top right toolbar to execute the project on free cloud supercomputing platform.
Then press the last button (the "play" button) on the top right toolbar to execute the project on free cloud supercomputing platform.
Look at the messages in the log panel and the bottom of your browser window.
Any graphical outputs that you save in formats such as jpg, png, bmp etc. would be automatically pushed to the project dashboard page which a accessible by pressing the third button (the "W" button) on the top right toolbar. Dashboard pages are WYSIWYG editable. You can modify the text, define the project/problem and rearrange the results as you like. Project dashboards have same permissions as those defined by you for the whole project. For example, a private project dashboard will only show up in the search queries of your collaborators only.
Create a New Elk Project from Scratch Step 1:
Log into Kogence. You will a list of your own projects (empty list to begin with). Click on the "+" button on top left corner to create a new project.
Add a title, a brief description and choose if you want to make the project public or private.
You will now see a screen like one shown below.
Click on the "+" button on top left corner again to add or upload new file. If you upload a zip file, Kogence will automatically unzip it. You can now follow Step 4 onward as described in previous Section.
For more details see Elk FP-LAPW.
List of Other Elk Simulation Models on Kogence
Following are some more recently added public Elk models available for cloning/copying by anyone:
- 3D plot of the charge density of diamond using ELK and OpenDX
- 3D plot of the charge density of diamond using ELK and OpenDX sdClone
- A 3D plot of the charge density of diamond using ELK and OpenDX sdClone
- BSE optical spectrum of lithium fluoride
- BSE optical spectrum of silicon
- Band structure of Au including spin-orbit coupling effect
- Calculation of ground state of Aluminum using ELK
- Calculation of ground state of Aluminum using ELK sdCLone
- Compton scattering and electron momentum density (EMD) plot for ferromagnetic Ni
- ELK simulation of electron-phonon coupling parameters and superconducting transition temperature T c in Niobium.
See the full list of public Elk models available for cloning/copying here: Category:Elk FP-LAPW. Alternatively, you could also click on the category links at the bottom of this page to navigate to other simulation models in similar subject are or similar computational methodology.