Hello there,
One of my scf calculation is running ( not yet finished), it has completed
almost 10 iterations, however what I have found is in iteration #8, it is
showing me as
CG style diagonalization
c_bands: 3 eigenvalues not converged
c_bands: 5 eigenvalues not converged
ethr = 1.00E-02, avg # of iterations = 8.6
After that it is still running and moved to iteration #10. Also I have seen
that in some of the iteration steps the energy is either increasing or
decreasing in the successive steps;i.e it is not converging .My thresold values
are as follows
etot_thr= 1.D-8
forc_thr values =1.D-8Ry
conv_thr = 1.0D-8Ry .
ecutwfc=35Ry
ecutrho=120Ry
So can anybody tell me why is it happening so?
Thanks
Dimpy
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