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| xcrysden [2014/05/21 11:39] – daniel | xcrysden [2014/05/21 11:43] – daniel |
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| XCrySDen (http://www.xcrysden.org/) is a very useful program that runs in the **X**-windows environment and generates **Cry**stal **S**tructures and electron **Den**sities . It allows you to view a crystal structure in real space and in reciprocal space. Within the context of Wien2K and W2Web, XCrySDen is a program which may be used to select k-paths for band structure dispersion plots. It may also be used interactively with Wien2K to generate Fermi surface images. It should be possible to get XCrySDen to interface completely within W2Web, but you have to be logged in with a X-terminal with the '-X' option at the same time. Without the Xterminal login, only selecting the k-path for bandstructure diagrams will work. Otherwise, it is necessary to manipulate some files manually and this is a bit tricky the first time. (See below). The XCrySDen website is very useful for quick instructions and for the Wien interface. | XCrySDen (http://www.xcrysden.org/) is a very useful program that runs in the **X**-windows environment and generates **Cry**stal **S**tructures and electron **Den**sities . It allows you to view a crystal structure in real space and in reciprocal space. Within the context of Wien2K and W2Web, XCrySDen is a program which may be used to select k-paths for band structure dispersion plots. It may also be used interactively with Wien2K to generate Fermi surface images. It should be possible to get XCrySDen to interface completely within W2Web, but you have to be logged in with a X-terminal with the '-X' option at the same time. Without the Xterminal login, only selecting the k-path for bandstructure diagrams will work. Otherwise, it is necessary to manipulate some files manually and this is a bit tricky the first time. (See below). The XCrySDen website is very useful for quick instructions and for the Wien interface. |
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| | For more instructions on setting up XCrySDen to work with your machine (along with pictures), see {{:tutorial_fixed.pdf|Andrew Stickel's tutorial}}. |
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| ==== XCrySDen via the Wien2k interface ==== | ==== XCrySDen via the Wien2k interface ==== |
| Wien2k interfaces with XCrySDen to graph crystal structures, generate k-paths, plot electron density and so on. For XCrySDen to run, you must be logged in to the wien-server via the xterm and xwinshell (Windows) or via X11 (Mac) **while you are running Wien in the Browser**. If, despite your being connected to the server via an xterm, Wien fails to call XCrysDen as you expect and gives a message ' 'X-Windows need to run XCrySDen' ', you must reset the the w2web interface. (Sometimes, the interaction between the two programs quits without warning.) | Wien2k interfaces with XCrySDen to graph crystal structures, generate k-paths, plot electron density and so on. For XCrySDen to run, you must be logged in to the wien-server via the xterm and xwinshell (Windows) or via X11 (Mac) **while you are running Wien in the Browser**. If, despite your being connected to the server via an xterm, Wien fails to call XCrysDen as you expect and gives a message ''X-Windows need to run XCrySDen'', you must reset the the w2web interface. (Sometimes, the interaction between the two programs quits without warning.) |
| * Open a terminal to the physics server (should be an X-terminal) | * Open a terminal to the physics server (should be an X-terminal) |
| * List the processes running under your userid using ' 'ps' ' | * List the processes running under your userid using ''ps -u ph575_nn'' |
| * Kill and process called ' 'w2web' ' | * Kill all processes called ''w2web'' (by entering ''kill xxxx'' where ''xxxx'' is the number listed next to ''w2web''). |
| * List the processes again to be certain they're dead, and check that you are **unable** to access Wien2k via your browser. | * List the processes again to be certain they're dead, and check that you are **unable** to access Wien2k via your browser. |
| * Run ' 'w2web' ' | * Run ''w2web'' |
| You should be able to access Wien2k via the browser (log in again) and XCrySDen and Wien should be talking again provided the X-terminal is still open. | You should be able to access Wien2k via the browser (log in again) and XCrySDen and Wien should be talking again provided the X-terminal is still open. |
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