Sahra, the easiest thing to do is to use initso. Magnetization direction doesn't matter for a non-spin-polarized calculation, and the prompts after initso are to do things like, turn so off for certain atoms, which you don't need to do. All the nest, David Parker
From: Sahra Sahraii <sahraii1900 at yahoo.com<mailto:sahraii1...@yahoo.com>> Reply-To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thursday, January 10, 2013 1:15 PM To: A users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>> Subject: [Wien] mbj and so Dear WIEN2k users I am running wien2k_12, I am trying So calculation first time using InSb crystal . I face some problems when I want to perform the so calculations : 1- I don,t know how should I edit the Insb. inso for the system that is not a spinpolarized system. WFFIL 4 1 0 llmax,ipr,kpot -10.0000 1.50000 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) NX number of atoms for which RLO is added NX1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times 0 0 0 0 0 number of atoms for which SO is switch off; atoms for InSb crystal in line 4,5 and 6. What are the direction of magnetization, NX and NX1 2- I want to calculate the band gap of this compound using modified Beck-Johnson potential (mbj) , so I want to perform mbj calculations with so, but I do not know how should I do that, for performing the calculations of band gap using mbj potential I use the following steps: 1- Running regular initialization and scf 2- Creating. Inm_vresp 3- Editing InSb. In0 and setting R2V option. 4- Running one more scf cycle . 5- Savinge the calculation. 6- Editing theInSb.in0 and changing the functional to option indxc=28 7- Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr to 50. 8- Running another scf cycle. On the other hand for doing so calculations, after generating the structure file and initializing, I run a scf cycle with SO option, but I don,t know what should I do when I want to run a scf cycle with so option and mbj potential. best regards sahraii
