[Pw_forum] Problem in DOS calculation

[Padmaja Patnaik]

Dear all

While doing Density of states calculation for a semiconductor with an impurity i am facing the following problem. I am calculating for a supercell of 128 atoms. The scf calculations are done and then the DOS calculations starts and below is the lower portion of the *.dos.out file. 

     
The potential is recalculated from file          sic.rho
     Starting wfc are atomic

     total cpu time spent up to now is    32932.47 secs

     Band Structure Calculation
     Davidson diagonalization with overlap
     WARNING:     47 eigenvalues not converged
     WARNING:     11 eigenvalues not converged
     WARNING:      7 eigenvalues not converged
     WARNING:      6 eigenvalues not converged
     WARNING:      3 eigenvalues not converged
     WARNING:      3 eigenvalues not converged
     WARNING:     47 eigenvalues not converged
     WARNING:     12 eigenvalues not converged
     WARNING:      4 eigenvalues not converged
     WARNING:      2 eigenvalues not converged
     WARNING:      2 eigenvalues not converged
     WARNING:     47 eigenvalues not converged
     WARNING:      8 eigenvalues not converged
     WARNING:      2 eigenvalues not converged
     WARNING:      1 eigenvalues not converged

This warning messages continues for around 4 /5 days and then either it stops the calculation or it writes all the expected oputput files but the DOS curve obtained is wrong.
 can anybody please advise  no this.
regards
Padmaja






      __________________________________________________________
Not happy with your email address?.
Get the one you really want - millions of new email addresses available now at Yahoo! http://uk.docs.yahoo.com/ymail/new.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080721/07adec40/attachment.htm