Dear Hana, To calculate optical properties of 1D structure, you can try:
*********************** OpticalCalculation .true. %block Optical.Mesh 10 10 10 %endblock Optical.Mesh NumberOfEigenStates 200 Optical.Broaden 0.5 eV Optical.Scissor 0.5 eV *********************************** You can change this parameters after, this values are an example. I hope it will help you good luck Dahbia --- En date de : Sam 29.11.08, Hana Milani <[EMAIL PROTECTED]> a écrit : De: Hana Milani <[EMAIL PROTECTED]> Objet: [SIESTA-OpticalCalculation .true. À: [email protected] Date: Samedi 29 Novembre 2008, 15h55 Dear Siesta users, I am calculating optical properties of 2D and 1D structure of different systems. I wanted to check some points with you and I hope you would let me know your valuable comments: I have used the following parameters for the 1D structure: OpticalCalculation .true. Optical.EnergyMinimum 0 Ry Optical.EnergyMaximum 40 Ry %block Optical.Mesh 1 1 24 (the monkhorst pack grid is 1x1x8, so I tried a more dense optical mesh in the direction of the wire, is that right?) %endblock Optical.Mesh Optical.PolarizationType unpolarized %block Optical.Vector 1.0 1.0 0.0 (The E vector is vertcal to the direction of the wire) %endblock Optical.Vector Optical.Broaden 0.05 eV For the EPSIMG file, when I try the input file, I receive: STOP Too many frequency points Please let me know where I am going wrong. Hana
