-espresso.org
Subject: Re: [QE-users] NEB under lelfield
Dear Pietro,
Thank you for your prompt response.
After trying the patch, the issue improved slightly, but the following state
occurred.
We are calculating with “num_of_images = 5”, where the fixed-end images are 1
and 5, and the intermediate
_patch_diff
It has to be executed in the PW/src directory of your QE installation.
Let us know if it works Thank you, and best regards Pietro
From: users on behalf of Masahito
YOSHINO via users
Sent: Monday, September 1, 2025 05:49
To: users@lists.quantum-espresso.org
Subject: [QE-users
ow if it works
Thank you, and best regards
Pietro
From: users on behalf of Masahito
YOSHINO via users
Sent: Monday, September 1, 2025 05:49
To: users@lists.quantum-espresso.org
Subject: [QE-users] NEB under lelfield
Dear all,
I am using QE version 7.3.1 on a
Dear all,
I am using QE version 7.3.1 on an Ubuntu 22.04 environment. I am also using
Intel oneAPI for the compiler, MPI, etc.
I am performing neb.x calculations under a homogeneous finite electric field
based on the modern theory of polarization (lelfield = .true.).
When calculating images o
