Dear Wien users, I am running Wien2K for SCF calculations on URu2Si2. After completing SCF calculations, I would like to run LAPW1 and LAPW2 and then export the case.energy and case.output1/output2 files into another program in which I could do analysis on the energy eigenvalues. However, as I am writing the code to do this, I am unable to understand some of the formatting of the Wien2k output files. Any help would be greatly appreciated:
First, when I run Kgen, the output case.klist file will only list a fraction of the points.For examples: 1 1 1 1 10 8.0 -7.0 1.5 1000 k, div: ( 10 10 10) 2 2 2 1 10 8.0 3 3 3 1 10 8.0 ... 99 10 9 10 10 4.0 END These integers are later replaced by decimals in case.output1. It appears that the process for this is to divide the elements in columns 2-4 by the element in column 5. But can anyone tell me what the remaining column (8.0,8.0,...,4.0) and two entries(-7,1.5) are for? I have been unable to find this in the manual and in the archives. Secondly, it seems that .klist entries have the equivalence x,1+x, 1-x. Thus the points .2,.2,.2 ; .2,.2,.8 ; and .2,.2,1.2 will never appear together. Can anyone confirm this? Thank you all, Alexander Hristov -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090611/839adf13/attachment.html