Hi,
When optimizing the Fe（110）surface( two layers,a total of 60 atoms,the
bottom layer is fixed),I found that it can not converged.I added a
command:nbnd=380(the number of electrons is 480),and get a strange result:
Total force = 0.001442 Total SCF correction = 0.000399
SCF correction compared to forces is large: reduce conv_thr to get better
values
BFGS Geometry Optimization
bfgs converged in 1 scf cycles and 0 bfgs steps
(criteria: energy < 1.0E-03 Ry, force < 1.0E-02 Ry/Bohr
End of BFGS Geometry Optimization
Final energy = -8502.2661470662 Ry
The calculation only make one scf cycle and the atomic coordinates have
barely changed.My purpose is to optimize and get that energy to calculate the
binding energy,but this value is inaccurate.Could someone give me some advice?
Gui Wei_______________________________________________
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