[Wien] LDA+U

. please advice me how can I calculate the SPIN-DOWN thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120304/29aa9534/attachment.htm

[Wien] the parameter of denominator in the file of case.in5

Dear Bing, Let's consider an example. You want to plot the (a,b) plane with z = 1/4. To do so, you should use the following file: 0 0 1 4 # origin of plot: x,y,z,denominator 4 0 0 4 # x-end of plot 0 4 0 4 # y-end of plot But you can also use the following file: 0 0 4 16 # origin of plot:

[Wien] LDA+U

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[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN

Dear Bing, Some years ago, when I was using WIEN97, the users were doing such calculations by selecting themselves the plane of interest. You simply need to draw the structure on a paper (or using an external tool such as VESTA or DIAMOND...). Then you have to define the place of the plane you

[Wien] the parameter of denominator in the file of case.in5

Dear Xavier, Good to receive your help again, yes, your example is very helpful! Using your example, I am wondering if it works when I use the fraction coodinates as following: 0 0 0.25 1 1 0 0 1 0 1 0 1 More generally, can I use the fractional coordinates from XRD structure such as x=0.2154,

[Wien] the parameter of denominator in the file of case.in5

No, you should express the coordinates with integers. It is the reason why idv is useful. For coordinates like 0.2154 0.2813 0.1177, you should specify: 2154 2813 1177 1 Here idv = 1. Best regards Xavier On 03/04/2012 03:56 PM, Zhou Bing wrote: Dear Xavier, Good to receive your

[Wien] how to choose the plane for plotting Electron Density without XCRYSDEN

Dear Xavier, I will try to contact the adminstrator of the supercomputer center for installing XCRYSDEN. Have a nice day! Bing Dear Bing, Some years ago, when I was using WIEN97, the users were doing such calculations by selecting themselves the plane of interest. You simply need to

[Wien] the parameter of denominator in the file of case.in5

Dear Xavier, Now I understand it better, many thanks! Best wishes, Bing No, you should express the coordinates with integers. It is the reason why idv is useful. For coordinates like 0.2154 0.2813 0.1177, you should specify: 2154 2813 1177 1 Here idv = 1. Best regards

[Wien] LAPW2C stop

The whole point of the initialization in Wien2k is to guide you through, while you think, how to setup a calculation. The structure you sent does not have 40 atoms, it has in fact 8 unique atoms in a cubic lattice. Please use the interface carefully, and analyze carefully the user guide. On Sat,

[Wien] LAPW2C stop

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