[Wien] force optimization with MSR1a

[shamik chakrabarti]

Dear wien2k users,

                       We are doing force minimization of a spinel compound
using MSR1a. After even 80 iterations, force on some atoms are 200 mRy/a.u.
while on some atoms it is ~ 7 mRy/a.u. We are using a mixing grid of
default 0.2 in case.inm.

My query is that should we change this grid to say at 0.5 for speeding up
the process or will that change eventually sets some undesirable
oscillations in the calculation?....or should we just wait with all default
values as long as the force will not come below 5 mRy/a.u.?....or is their
any prescription for optimizing the process to get correct output in real
time scale?

Thanks in advance,

with regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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