[Pw_forum] problem in nscf cal

ehsan targholi targholi at gmail.com
Fri Jan 31 19:40:50 CET 2014


hi
Quantum espresso users
i have been calculate nscf calculation for graphene with 8 atom.
i use this method for this calculation : relax -> scf -> nscf ->dos
and in scf calculation i use atomic position & cell_parameter from relax
output.
but nscf calculation give this message:

     Band Structure Calculation
     Davidson diagonalization with overlap
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged
     c_bands:  1 eigenvalues not converged

i am worry about eigenvalues not converged. is it important this message?
or i could ignore ?
pleas guide me


best regard

Ehsan Targholi
graduate student of chemistry department of iust
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