Dear all,
I would like to calculate the effect of charge doping on the lattice constant
of a 2d metallic material.
According to the manual, we can do this by changing the keywords "tot_charge"
to add or remove charges from the neutral system. The excess charge in perfect
single layer 2d
er (if you "hide" everything in the
barrier)...
Regards & Greeting from the lake Garda in Italy
Thomas
Zitat von Bin Shao :
> 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
Dear Thomas,
Thanks for the reply and have a nice vacation!
Bin
From: Dr. Thomas Brumme
Sent: Tuesday, September 17, 2019 3:53:17 AM
To: Bin Shao
Cc: Quantum ESPRESSO users Forum
Subject: Re: [QE-users] bad convergence in field-effect configuration
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
it off
Paolo
On Fri, Nov 22, 2019 at 1:39 PM Bin Shao
mailto:bshao...@outlook.com>> wrote:
Dear Paolo,
How do deal with this error? Switch off the symmetry in the calculation?
Best,
Bin
发件人: users
mailto:users-boun...@lists.quantum-espresso.org>>
invariably due to "quasi-symmetric" crystal
structures.
Paolo
On Fri, Nov 22, 2019 at 3:25 AM Bin Shao
mailto:bshao...@outlook.com>> wrote:
Dear all,
I would like to learn how to use the hp.x program to calculate Hubbard
parameters. I successfully finished the examples in the tuto
