[Wien] No feasible step small enough

[shamik chakrabarti]

Dear Wien2k users,

                       While simulating some structures I have encountered
an error; "error in mixer, no feasible step is small enough". My queries
are;

(1) Whether this error is due to the almost touching RMT?
(2) How to solve it?...should a decrement of Rmt may solve the problem? I
have tried with the relatively smaller Rmt also, however, keep getting the
error.
(3) To eradicate this error apart from decreasing the Rmt I have sometimes
changed the mixing algorithm to PRATT while shifting into MSR1a in the
latter cycles & obtained convergence. Is it the right approach? As we know
PRATT relaxes only charge density while MSR1a relaxes both coordinate &
charge density.

Looking forward to listen from you.

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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