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>