Re: [Wien] Error during mBJ calculation

Hi, The value in case.grr is the average of (grad rho)/rho in the unit cell. Apparently some nonsense large value is obtained. Using a smaller mixing factor in case.inm (e.g., 0.05) may help. F. Tran On Thu, 10 Oct 2013, Dileep Krishnan wrote: Dear users and developers, I am using mBJ calcul

[Wien] Error during mBJ calculation

Dear users and developers, I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error "Error in LAPW0 'LAPW0' - case.grr file not present, which is r