[QE-users] [EXT] convergece error with Environ

[Andreussi, Oliviero]

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: oliviero.andreussi at unt.edu<mailto:oliviero.andreussi at unt.edu>
Phone: +1-(940)-369-5316
Skype: olivieroandreussi
Web: https://www.materialab.org

On Aug 10, 2020, at 5:56 AM, Leo Yang <121076797 at qq.com<mailto:121076797 at qq.com>> 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
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