[Wien] Questions about mixing method of MSR1a

[wxfeng at bit.edu.cn]

Dear Dr. Marks and other experienced users,

I have two questions about new mixing method of MSR1a:

1) If I run the command "run_lapw –cc 0.001 –ec 0.001 –fc 1.0" together with "PORT 2.00 0.35" in case.inM, the code will terminate when the forces are less then 1.0 mRy/au or less than 2.0 mRy/au?  In my test case, the code does not terminate at 1.0 or 2.0 mRy/au, and it will still on going up to 999 iterations in which the forces are less than 0.000001 mRy/au. What is the convergent criterion of MSR1a?

2) In my mind, the mBJ is only a xc-potential and has no corresponding xc-energy, consequently the force are meaningless.  Usually the mBJ potential can not be used in geometry optimization.  While in the manual "SRC_mixer/README_5.3.pdf", I can see some statements about that MSR1a can work with mBJ potential, could you give me some hints about this?

Best wishes,

Wanxiang Feng