[Pw_forum] the warning in scf

[Shaorui Sun]

Dear all:
       when I calculated the HgS, there is some warning in one scf iteration as follows:
------------------------------------------------------------------------------
      iteration #  6     ecut=    20.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
   WARNING:     1 eigenvalues not converged
 warning :   1 eigenvectors not converged after   1 attemps
     ethr =  5.94E-06,  avg # of iterations =  5.8

     total energy              =  -291.67066368 ryd
     estimated scf accuracy    <     0.03218677 ryd

     total cpu time spent up to now is   1832.44 secs
--------------------------------------------------------------------------
Is it a fatal warning?


Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn