Dear Wien2k users and Developer, I am trying to calculate the optical properties of fcc Pt with spin orbit coupling as a sample. For this I have done in the first step the calculation SO (initialize and initso then run_lapw -so )then I completed all the steps to start the stage x kram, using the "x kram -so ." This step has been discontinued and I found the following message: Commandline: x kram Program input is: ""
xx Energy units: [eV] Lorentzian broadening with gamma: 0.100000000000000 [eV] 5001 data points ENERGY INCREMENT: 1.361000000000000E-002 intraband contributions prepared losmo1 called to perform KK for Im to Re sum rule 1: Int(sigma)dw NaN sum rule 2: Int(eloss.w)dw NaN sum rule 3: Int(eloss/w)dw NaN KK with broadening done 0.300u 0.040s 0:00.63 53.9% 0+0k 0+0io 0pf+0w Continue with I want to know: what this message means and how I can fix this error. I really need to solve this as I am in the final stage of my work. Thank you for your answer in advance. I am very grateful _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien