[Pw_forum] Eigenvalue not converged in ph.x

see see seesee0 at gmail.com
Fri Feb 16 11:47:26 CET 2007


Dear all,

I got a warning message when I was calculating a q-point:
"
     negative rho (up, down):  0.440E-01 0.000E+00
     Starting wfc are atomic

     total cpu time spent up to now is   2121.82 secs

     Band Structure Calculation
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     WARNING:     1 eigenvalues not converged
     ethr =  5.26E-11,  avg # of iterations = 17.2
"

Could you tell me what is the problem come from?

Thanks you very much.

Best regards
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20070216/5bcd3477/attachment.html>


More information about the users mailing list