[Pw_forum] the warning in scf
Shaorui Sun
sunsr at ihep.ac.cn
Sun Jan 2 04:01:06 CET 2005
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
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