Hello Hari, Thank you for your suggestions. I tried all those options but did not help. If it does not cause a problem , I will try working on it. Thank you.
On Thu, Nov 12, 2020 at 4:15 PM Hari Paudyal <hpaud...@binghamton.edu> wrote: > 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 <karkipes...@gmail.com> > 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 users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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