Dear users ,<br>                  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.<br>
<br>Thanks in advance.<br>Mohnish<br>number of scf cycles    =  14<br>     number of bfgs steps    =   9<br><br>     enthalpy old            =    -317.0354363374 Ry<br>     enthalpy new            =    -317.0354363339 Ry<br>
<br>     CASE: enthalpy_new > enthalpy_old<br><br>     new trust radius        =       0.0000499998 bohr<br><br>     trust_radius < trust_radius_min<br><br>     resetting bfgs history<br><br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     from bfgs : error #         1<br>     bfgs history already reset at previous step<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>p0_20790:  p4_error: : 0<br clear="all">
<br>-- <br>Mohnish Pandey<br>Y6262,4th Year Undergraduate,<br>Department of Chemical Engineering,<br>IIT KANPUR<br>