Hello It is a warning, not an error. In case of an error, the program stops and doesn't get to the JOB DONE printout. In these cases, the upper eigenvalues are usually those that are not converged and are usually close to convergence. It might be useful to show in the warning which eigenvalue and how much the estimated error on it is. Pietro ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of jkmod...@iitk.ac.in <jkmod...@iitk.ac.in> Sent: Tuesday, January 28, 2025 05:48 To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Error in bands.x "c_bands: 1 eigenvalues not converged"
Dear QE users I get an 'error' while running bands.x command. c_bands: 1 eigenvalues not converged I want to know if this is really an error or a warning message which can be ignored. It appears at many places in output file band.out. The output file ends with " End of band structure calculation". Can this be ignored? Thanks and regards Jainandan Modi Ph.D. Scholar IIT Kanpur _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- 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
