[Wien] integrated DOS
Is there a tool for finding out the integrated DOS? Yes. The file case.outputt contains the DOS (as does case.dos*), and in a second column for each requested situation the integrated DOS as well. Stefaan
[Wien] kmax for lapw3
Dear all wien2k users, When I calculated the X-ray form factor of every atom in a crystal using the program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM factor of every atom cannot be changed. So I'm eager to know how to get the form factors for larger sin(theta/lambda) values? Surely I noticed the message: Specify max sin(theta/lambda) value (A-1), when I executed lapw3. However, this maximum value only affects the X-Ray STRUcture factor for a unit cell, but not the X-ray FORM factor for every atom. I also changed the RKmax, number of k-points and gmax, but the maximum sin(theta/lambda) value calculated for the Form factors is never changed. So I am puzzling whether or not it can be increased manually!? By the way, I used both wien2k_10 and wien2k_11 versions, and tried lapw3 for several cases including the example of TiC structure. All cases seem to have common sin(theta/lambda) values of about 1.6A-1 ?? All responses will be appreciated! Best, Zhen 2011-11-01 PhD. candidate Zhen Chen -- Prof. Jianqi Li's group, A06 Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 URL: http://www.blem.ac.cn/english/study-A06-1.asp zchen at blem.ac.cn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2001/1cf4a4c2/attachment.htm
[Wien] integrated DOS
Thanks for your help. I have another question. When I changed the z and x-axis because of the tilted octahedral, I specified two axises which are not orthogonal to each other. As a result, I got a message new x and z axes are not orthogonal for atom 2 angle: 87.7509075468577 degrees small non-orthogonality corrected. How did the program correct the non-orthogonality. And where can I find the new axis? Yundi On Tue, Nov 1, 2011 at 2:40 AM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: Is there a tool for finding out the integrated DOS? Yes. The file case.outputt contains the DOS (as does case.dos*), and in a second column for each requested situation the integrated DOS as well. Stefaan __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2001/0041ed3e/attachment.htm
[Wien] integrated DOS
Is there a tool for finding out the integrated DOS? -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2001/324a52c6/attachment.htm
