[Wien] Is there any relationship between DOS(E_F) and conductivity?

Hello S. Pourmasoud, To calculate conductivity (in a bandstructure approach), you also need to know how many electronic states have non-zero momentum in your transport direction (in simple words ...). In other words, you need to calculate the Fermi surface projection on the plane, normal to

[Wien] MBJ potential for charged cells ...

problem. I've created a small Si supercell with one Al atom and charged it. mBJ runs smoothly also for charged cells, there is (to my knowledge) no limitation.. Am 14.04.2011 19:29, schrieb Vladimir Timochevski: Dear WIEN2K experts, I would greatly appreciate your advice on the following

[Wien] MBJ potential for charged cells ...

Dear WIEN2K experts, I would greatly appreciate your advice on the following subject. I am studying a magnetic impurity in silicon, and to get a correct band gap for Si matrix, I am trying to use MBJ potential. My impurity is ionic, and I need to do a charged cell calculation. With PBE