[Pw_forum] convergence problem

asa aravindh asaaravindh at yahoo.co.in
Sat Nov 15 07:26:53 CET 2008


Dear all..
I was trying to do scf and nscf calculations on ZnO nanowires using pwscf
scf has run successfully, while nscf shows this warning in between..
 Band Structure Calculation
     CG style diagonalization
     c_bands:  2 eigenvalues not converged
.....................................
but the code works even after this and finishes the nscf run. After looking into the forum I got the impression that this might be due to the algorithm "david", which I was using .So I changed to "CG" . Again the same situation is repeating. 
My question is whether my results will be accurate if this warnig persists??
If I do further calculations like transport taking this scf and nscf outputs how far my calculations will be reliable??
can anybody please help me in this regard...........
Thanks in advance
asa


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