Re: [Wien] Why I am getting total forces as partial forces in mBJ

TOT or FOR will not affect the mBJ calculation. It affects the force output lines only, which you discard anyway. Stefaan "Dr. K. C. Bhamu" schreef op 30 november 2016 13:26:55 CET: >Thank you Prof. Stefaan >I applied your answer and got what you said. >In case of my

Re: [Wien] Why I am getting total forces as partial forces in mBJ

Thank you Prof. Stefaan I applied your answer and got what you said. In case of my original BJ case I have FOR in case.in2 while in other three mBJ case I have TOT in case.in2 file. My last question in this regards: As in case of PBE (-fc) we have FOR in the last cycle and if we start mBJ from

[Wien] Why I am getting total forces as partial forces in mBJ

Dear Experts I have done PBE calculation (5% rmt reduction) with -fc 1 and the forces on the Oxygen atom become sufficiently small. Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is potential) and what I see is the total forces are showing as partial forces. However the forces