[Pw_forum] from bfgs : error #

[mohnish pandey]

Dear users ,
                  I am structural relaxation for zinc oxide wurtzite
structure but after some scf cycle it is giving error. I am not able to
debug it. I am pasting the error displayed in the output file. Can anybody
please help me out.

Thanks in advance.
Mohnish
number of scf cycles    =  14
     number of bfgs steps    =   9

     enthalpy old            =    -317.0354363374 Ry
     enthalpy new            =    -317.0354363339 Ry

     CASE: enthalpy_new > enthalpy_old

     new trust radius        =       0.0000499998 bohr

     trust_radius < trust_radius_min

     resetting bfgs history


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from bfgs : error #         1
     bfgs history already reset at previous step
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p0_20790:  p4_error: : 0

-- 
Mohnish Pandey
Y6262,4th Year Undergraduate,
Department of Chemical Engineering,
IIT KANPUR
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