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| ====== OpenMX ====== | ====== OpenMX ====== |
| [[hhttp://www.openmx-square.org/|OpenMX]] is open source software that calculates perform density functional theory (DFT) calculations for your class project. You will use it to calculate band structures in this course. OpenMX is installed on the computers in Weniger 412 and you can access from there or you can ssh in remotely from your own computer. Mitchell Senger has written a wonderful tutorial (link needed) to help you get started. After completing Mitchell's tutorial, you will have produced your first band structure calculation. Once you have completed one example, you'll can find additional information and tutorials on the [[http://www.openmx-square.org/openmx_man3.8/openmx.html|OpenMX user manual]] on the OpenMX website. | [[hhttp://www.openmx-square.org/|OpenMX]] is open source software that calculates perform density functional theory (DFT) calculations for your class project. You will use it to calculate band structures in this course. OpenMX is installed on the computers in Weniger 412 and you can access from there or you can ssh in remotely from your own computer. Mitchell Senger has written a wonderful {{:openmx_tutorial_ph575_w2019_20190315.pdf|tutorial}} to help you get started. After completing Mitchell's tutorial, you will have produced your first band structure calculation. Once you have completed one example, you'll can find additional information and tutorials on the [[http://www.openmx-square.org/openmx_man3.8/openmx.html|OpenMX user manual]] on the OpenMX website. |
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| For calculations for your own material, you will need the position of the atoms in your material. The Crystallography Open Database is one good place to look for crystallography information files (.cif files). A great way to visualize the information in a .cif file is to drag the .cif file into the browser-based OpenMX Viewer. Chrome is the recommended browser for OpenMX Viewer. | For calculations for your own material, you will need the position of the atoms in your material. The Crystallography Open Database is one good place to look for crystallography information files (.cif files). A great way to visualize the information in a .cif file is to drag the .cif file into the browser-based OpenMX Viewer. Chrome is the recommended browser for OpenMX Viewer. |
| |''mkdir Docs'' | **m**a**k**e a **dir**ectory called ''Docs'' | | |''mkdir Docs'' | **m**a**k**e a **dir**ectory called ''Docs'' | |
| |''ps -u janet'' | list all **p**roces**s**es being run by **u**ser **janet** (displays a number XXXX with each) | | |''ps -u janet'' | list all **p**roces**s**es being run by **u**ser **janet** (displays a number XXXX with each) | |
| |''kill XXXX'' | **kill** the process identified by the number XXXX (see below) | | |''kill XXXX'' | **kill** the process identified by the number XXXX | |
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| If you need to kill a Wien2K job from the terminal environment (remember you can also "kill the process" using the bomb icon that you see from the Web portal), first enter the following in a terminal | ==== Words of wisdom from previous classes ==== |
| | * You transfer files from the OpenMX environment to your personal computer through email. You can access the internet by running 'chromiumbrowser' in the terminal window and email the files as you would normally. |
| ''ps -u ph575_nn'' <-- your account name here | |
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| and something like below will appear | |
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| ''27186 ? 00:00:02 w2web'' | |
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| to kill the job identified by the job number 27186 in the first column, enter the following into the terminal | |
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| ''kill 27186'' | |
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