After doing the convergence test, 'vc-relax' and 'scf' calculations for my material using Quantum ESPRESSO everything went well. But when I wanted to do a 'bands' calculation for bandstructure I got the message Error in routine cdiaghg (283):S matrix not positive definite in the output file.
So I increased 'diago_david_ndir' to '4', the default was '2'.And the problem was fixed. But I'm just wondering if I have to repeat the whole calculations from the beginning with diago_david_ndir=4 ( Convergence test, vc-relax, scf) then perform the 'bands' calculations.
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$\begingroup$ I gave my +1 long ago, but I wonder if there's any update you can give us after all these months? Also, are you still actively in need of an answer to this question? $\endgroup$– I have no free time anymoreOct 12, 2023 at 15:25
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