<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Dear all..<br>I was trying to do scf and nscf calculations on ZnO nanowires using pwscf<br>scf has run successfully, while nscf shows this warning in between..<br> Band Structure Calculation<br> CG style diagonalization<br> c_bands: 2 eigenvalues not converged<br>.....................................<br>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. <br>My question is whether my results will be accurate if this warnig persists??<br>If I do further calculations like transport taking this scf and nscf outputs how far my calculations will be
reliable??<br>can anybody please help me in this regard...........<br>Thanks in advance<br>asa<br><div> </div><br></div><br>
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