[Pw_forum] Nickel surface calculations

Ameya Joshi ajoshi at mines.edu
Tue Aug 22 18:25:34 CEST 2006

Hello all,

Attached is my input file for relaxing the (111) surface for Nickel. The run ended with an error message, that I fail to understand. Heres the last part of the output:

number of scf cycles = 23

number of bfgs steps = 11

energy old = -257.0883841977 ryd

energy new = -257.0883839659 ryd

CASE: energy_new > energy_old

new trust radius = 0.0000499952 bohr

trust_radius < trust_radius_min

resetting bfgs history


from bfgs : error # 1

bfgs history already reset at previous step


stopping ...


I checked the previous step in the output and found that the bfgs history was reset at the previous step too (as the error message says). Can anyone please explain what this means and a way to remedy this ? Just for information, the geometry and energy was almost converged by the end of the run. 


Ameya Joshi
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