Dear Yang, Thanks for reporting the issue. This error just means there is a problem with the Hamiltonian of your system when you add Environ, which would suggest some of the additional terms are not as they should. There are several different ways this problem can happen, it is impossible to track down the source without knowing more details about your pw and Environ input files.
If the problem is with the environment (i.e. the same calculation without Environ converges fine), I would suggest you go through the FAQ on the website, where some common sources of convergence errors are reported. In particular, ecutwfc and conv_thr would not help Environ, but ecutrho and environ_thr would. https://environ.readthedocs.io/en/latest/faq.html Best, Oliviero Oliviero Andreussi -- Assistant Professor Department of Physics University of North Texas Email: [email protected]<mailto:[email protected]> Phone: +1-(940)-369-5316 Skype: olivieroandreussi Web: https://www.materialab.org On Aug 10, 2020, at 5:56 AM, Leo Yang <[email protected]<mailto:[email protected]>> wrote: Dear QE users, I try to apply solvent effect (water) to my calculation by using Environ. It goes crash as "from c_bands : error # 1 too many bands are not converged" which isn't encountered before installing Environ. I have tried to increase ecutwfc and change conv_thr from 1.D-6 to 1.D-4 simultaneously, but it didn't work. It will be very appreciated if you can solve my problem. Best, Yang Yang Zhou University of Leeds UK _______________________________________________ Quantum ESPRESSO is supported by MaX (https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C8b532b5e857b42b6f8be08d83d1c41a1%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637326538874471344&sdata=3zF%2FpIgcwziduXZLBBLx4oM6Vm%2FoCBa6OcpgkiTtdU4%3D&reserved=0) users mailing list [email protected]<mailto:[email protected]> https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7C8b532b5e857b42b6f8be08d83d1c41a1%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637326538874471344&sdata=0ZFvg7IGAHRa09ozcxpN%2Brm4IfAG2AJpToJEs3FKgt8%3D&reserved=0
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