[Pw_forum] (no subject)

Raghani Pushpa pushpa at jncasr.ac.in
Sat Apr 24 17:45:09 CEST 2004

dear users,
i was doing the phonon calculations on bulk ga at gamma point, there are
12 filled bands and i was using a degauss of 0.02 Ry, so i kept nbnd as
22. after doing the selfconsistent calculation when i do the nscf
calculation, it gives the following error

     Band Structure Calculation
     Davidson diagonalization (with overlap)
   WARNING:    11 eigenvalues not converged
   WARNING:    16 eigenvalues not converged
   WARNING:     6 eigenvalues not converged
   WARNING:     8 eigenvalues not converged

     from cdiaghg : error #       130
     info =/= 0
     stopping ...

the structure of the bulk ga is all correct, i have checked the  bulk
modulus etc. with the previous calculations. could you tell me why am i
getting this error and how to solve the problem?


More information about the users mailing list