[Wien] Format of the case.klist and case.energy files

2009-06-11 Thread Rocquefelte
Dear Alex, You will find the description of the klist file when lapw1 is defined in the user guide (line 7 of case.in1 file, see p. 91). > But can anyone tell me what the remaining column (8.0,8.0,...,4.0) It corresponds to the weight of k-vector (depending of the multiplicity / symetry ...)

[Wien] Format of the case.klist and case.energy files

2009-06-11 Thread Alex Hristov
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