[Wien] re-initialization issue with mBJ on reducing RMT

Dear Wien 2k users, I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell. Scf convergence with pbe-sol gga was successful and error free (I reduced the RMT by 5%) so I proceeded with mBJ calculations. While running the scf with mBJ pot

Re: [Wien] re-initialization issue with mBJ on reducing RMT

Hi, Yes, it is better to reinitialize and run PBEsol again before switching to mBJ. F. Tran On Thu, 26 Sep 2013, Ushma Ahuja wrote: Dear Wien 2k users, I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell. Scf convergence with pbe

Re: [Wien] SCF convergence

Dear Prof. Blaha, Thank you for your comments. I have reasons to change the default parameters and I would like to clarify some points: 1) All the structural parameters were taken from optimized WZ and ZB bulk InP structures using the PBE potential. 2) The increase in the number o K-points