Hi Peshal, You can play with the following four parameters; cut off (ecutwfc and hence ecutrho), conv_thr, k mesh, and mixing_beta. Usually, I ignore this warning and should not cause a problem if it is not present in the last step of the scf calculation.
Best, Hari Paudyal On Thu, Nov 12, 2020 at 3:28 PM Peshal Karki <[email protected]> wrote: > Hello, > I was doing an nscf calculation after getting a smooth output from scf > calculation of cubic CsPbI3 structure. But I encountered an error in the > output file of nscf calculation as below. > > Error in routine c_bands (1): > too many bands are not converged > > Then I tried increasing ecutwfc value and decreasing conv_thr but it did > not help. Then I changed the diagonalization from 'david' to 'cg'. Though > it finished the nscf calculation and showed the Fermi energy but still many > lines in output saying > > c_bands: 2 eigenvalues not converged > c_bands: 3 eigenvalues not converged > c_bands: 3 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 2 eigenvalues not converged > c_bands: 4 eigenvalues not converged > c_bands: 2 eigenvalues not converged > > Please help me. What should I do ? > I have attached the nscf input file with cg diagonalisation. > > Thank you. > > With regards > Peshal Karki > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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