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| xcrysden [2014/05/21 11:43] – daniel | xcrysden [2014/05/21 12:05] – janettate |
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| * To look at your structure in **real space**, go to the ''File'' menu, ''Open WIEN2k Struct file''. You'll get a list of your directories in Wien, and you select the one you're interested in, say ''TiC'', then click ''OK''. You'll get a list of the files in the ''TiC'' directory. Select the one called ''TiC.struct''. Click OK. You'll be able to rotate the structure expand it and so on using the graphical interface. | * To look at your structure in **real space**, go to the ''File'' menu, ''Open WIEN2k Struct file''. You'll get a list of your directories in Wien, and you select the one you're interested in, say ''TiC'', then click ''OK''. You'll get a list of the files in the ''TiC'' directory. Select the one called ''TiC.struct''. Click OK. You'll be able to rotate the structure expand it and so on using the graphical interface. |
| * You can also look at the **reciprocal space** image from the ''Tools'' menu, by selecting ''Select k-path''. This looks similar to what is described described in the "Bandstrucure" section above, but it allows you to save the k-path only in a **.kpf format, which Wien does not recognize**. | * You can also look at the **reciprocal space** image from the ''Tools'' menu, by selecting ''Select k-path''. This looks similar to what is described in the Wien [[:wien#bandstructure|bandstructure]] section, but it allows you to save the k-path only in a **.kpf format, which Wien does not recognize**. To get the approriate klist_band file into Wien to run the bandstructure, follow the instructions in the [[:wien#bandstructure|bandstructure]] section. |
| * To generate **Fermi surfaces** go to the ''File'' menu, select ''Open Wien2K'', select ''Fermi Surface''. This process runs a ‘W2Web’ type interface to walk through the necessary programs and generate the appropriate files. | * To generate **Fermi surfaces** go to the ''File'' menu, select ''Open Wien2K'', select ''Fermi Surface''. This process runs a ‘W2Web’ type interface to walk through the necessary programs and generate the appropriate files. |
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| ==== XCrySDen on your own machine ==== | ==== XCrySDen on your own machine ==== |
| You can download XCrySDen from http://www.xcrysden.org/. Some configuration of the software will be necessary. | You can download XCrySDen from http://www.xcrysden.org/. Some configuration of the software will be necessary. |
