[Pw_forum] problem with diagonalization scheme
Raghani Pushpa
pushpa at jncasr.ac.in
Fri Apr 30 07:37:03 CEST 2004
dear users,
i was performing the structural optimization for a cluster by using the
davidson diagonalization scheme. but the following error came
iteration # 21 ecut= 20.00 ryd beta=0.50
Davidson diagonalization with overlap
WARNING: 29 eigenvalues not converged
WARNING: 26 eigenvalues not converged
WARNING: 28 eigenvalues not converged
WARNING: 40 eigenvalues not converged
WARNING: 28 eigenvalues not converged
WARNING: 28 eigenvalues not converged
warning : 28 eigenvectors not converged after 6 attemps
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from c_bands : error # 1
too many bands are not converged
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
then started using the conjugate gradient diagonalization scheme and the
error comes as
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from c_bands : error # 1
CG and DIIS diagonalization not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
is it really true that the conjugate gradient scheme has not been
implemented? what should i do to solve this problem?
pushpa
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