[Wien] ghost band error with mbj potential

2015-12-31 Thread shamik chakrabarti
Dear wien2k users, I have simulated properties of one titanate based oxide materials with GGA+U. The structure contains 56 inequivalent atoms. The simulated properties are well confronted with experimental properties. However, while the optimized structure obtained with

Re: [Wien] ghost band error with mbj potential

2015-12-31 Thread Laurence Marks
I have said this many times; reducing the mixing parameter (correctly called the greed https://en.wikipedia.org/wiki/Greedy_algorithm) is not a clever thing to do. While the general written and unwritten literature says that this is an appropriate thing to do, it is WRONG and a complete