re.
Thank you once again.
Cheers,
Jayfe Anthony Abrea
Graduate Student
University of San Carlos
On Wed, Apr 21, 2021 at 2:48 PM Thomas Brumme
wrote:
> Dear Jayfe,
>
> having a closer look at your input I'm a bit confused about some things
> but lets try to stick first to your specif
Hello Dr. Thomas,
First of all, I would like to thank you for giving your inputs on my case last
week. I do hope you can still extend a helping hand on this predicament of
mine.
I would like to give you an update on my predicament on optimization process.
Attached in this email is my input fi
e the dipole
> is internal it is correct to set eamp = 0
> The dipole correction will self consistently determine the required dipole
> - how do you want to know this before?
>
> Regards
>
> Thomas
> On 4/16/21 1:43 PM, Jayfe Anthony Abrea wrote:
>
> Hello Dr. Thomas,
&g
Hello Alpesh,
How I wish I can make the pseudo changes. I think that would be a last resort
to me as it will prompt to restart my whole research thesis for me.
Cheers,
Jayfe
Sent from Mail for Windows 10
___
Quantum ESPRESSO is supported by MaX (www.
. Will
it still be OK to make it zero?
Best regards,
Jayfe
Sent from Mail for Windows 10
From: Thomas Brumme
Sent: Friday, April 16, 2021 4:03 PM
To: Quantum ESPRESSO users Forum; Jayfe Anthony Abrea
Subject: Re: [QE-users] My slab system does not converge during
optimization.Can you help me
Hello fellow QE users and developers,
I am new to Quantum Espresso and I am doing spin-polarized DFT calculations
on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I
am not sure of the QE version that I am using. I am trying to do
optimization on the hydrogen atom on the bi
