6, 2019 7:42:59 PM
> To: Quantum ESPRESSO users Forum ;
> bshao...@outlook.com
> Subject: Re: [QE-users] bad convergence in field-effect
> configuration calculations
>
> Dear Bin,
>
> I can't check your input thoroughly as I'm on vacation, but there are
> 2 things I n
-users] bad convergence in field-effect
configuration calculations
Dear Bin,
I can't check your input thoroughly as I'm on vacation, but there are
2 things I noticed:
1. The doping seems quite high - maybe you're close to the van Hove
singularity which could explain problems. Can you try
From: Dr. Thomas Brumme
Sent: Monday, September 16, 2019 7:42:59 PM
To: Quantum ESPRESSO users Forum ;
bshao...@outlook.com
Subject: Re: [QE-users] bad convergence in field-effect configuration
calculations
Dear Bin,
I can't check your input thoroughly as I'm on vacation, but there are
2 things I
Dear Bin,
I can't check your input thoroughly as I'm on vacation, but there are
2 things I noticed:
1. The doping seems quite high - maybe you're close to the van Hove
singularity which could explain problems. Can you try with less doping
and then - if this converges - increase the
Dear all,
I would like to learn how to set up calculations of field-effect configuration
in quantum espresso. I read the paper "T. Brumme, M. Calandra, F. Mauri; PRB
89, 245406 (2014)." and started with graphene as an example. The input file is
as follows. During the scf calculation, there are
