Hi everyone,
I've encountered the issue of my vc-relax calculation not converging. Here
is my input,
&control
calculation = 'vc-relax'
prefix = 'CoSnS'
outdir = './outdir'
pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision
However, I'm not sure on how to do either. Do i just increase the nbnd
number and increase the degauss value?
Hello, the value of smearing you are using is quite large, I would try
to reduce it first. Also, as you have not done it already, reduce
mixing_beta (maybe 0.3 or 0.1) and try a Th
.@uga.edu>
From: users on behalf of Stephen
Zhang
Sent: Thursday, July 16, 2020 4:01 AM
To: Quantum ESPRESSO users Forum
Subject: [QE-users] Non-converging vc-relaxation calculation
[EXTERNAL SENDER - PROCEED CAUTIOUSLY]
Hi everyone,
I've encountered the iss
--
> *From:* users on behalf of
> Stephen Zhang
> *Sent:* Thursday, July 16, 2020 4:01 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Non-converging vc-relaxation calculation
>
> [EXTERNAL SENDER - PROCEED CAUTIOUSLY]
>
> Hi e
