-espresso.org
Subject: Re: [QE-users] [EXT] Environ Bands Not Converging
Dear Lance,
the problem might arise from the fact that you are performing a vc-relax
calculation. Note that solvation contributions to the stress are not
implemented, so Environ is not expected to run with variable cells. You may
ky
University of Toronto
*From:* users on behalf of
Andreussi, Oliviero
*Sent:* Thursday, November 1, 2018 6:46 PM
*To:* Quantum Espresso users Forum
*Subject:* Re: [QE-users] [EXT] Environ Bands Not Converging
Hi,
Thanks for reporting the problem. I am not sure of its sou
Oliviero
Sent: Thursday, November 1, 2018 6:46 PM
To: Quantum Espresso users Forum
Subject: Re: [QE-users] [EXT] Environ Bands Not Converging
Hi,
Thanks for reporting the problem. I am not sure of its source, but the defaults
of Environ should be good enough for simple systems like yours and
Hi,
Thanks for reporting the problem. I am not sure of its source, but the defaults
of Environ should be good enough for simple systems like yours and if you
tested different numerical parameters without success this would suggest me
that there is a physical reason why the calculation is not co
