Dear Julien,
I remember that some time ago as I learned about Quantum ESPRESSO I viewed
an old conference contribution (from the Quantum ESPRESSO Tutorial
recommendations) about DFT+U from Matteo Cococcioni. There he had an
example where the calculation of Li0.5FePO4 led to an charge of 2.5 on
Hi,
Most probably the proper way to do this change in Sn redox state is to
add or suppress some atom in the lattice, or change it for an ion having
naturally another valence; this is surely the way in which the mentioned
degradation proceeds. Note also that the location of the modified charge
; julien_barb...@sjtu.edu.cn
Subject: Re: [QE-users] forcing Sn(iv) or Sn(0) charges in a MASnI3 crystal
Sorry, different issue - you can change the number of electrons in the unit
cell, and hope they go or leave from the right place.
Sent from a tiny keyboard... Contact info:
http://theossrv1
Sorry, different issue - you can change the number of electrons in the unit
cell, and hope they go or leave from the right place.
Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact
On 24 Apr 2019, at 00:32, Marzari Nicola
mailto:nicola.marz...@epfl.ch>> wrote:
Here is a discussion http://theossrv1.epfl.ch/Main/OxidationStates
Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact
On 24 Apr 2019, at 00:28, JULIEN, CLAUDE, PIERRE BARBAUD
mailto:julien_barb...@sjtu.edu.cn>> wrote:
Dear users,
I am working on a MASnI3
Dear users,
I am working on a MASnI3 crystal. In this structure, the Sn can usually be
considered as a Sn2+ cation. I ran some calculations on the system, and
performed a Bader charge analysis on an all-electron paw charge density. It
seems to confirm that the tin is in Sn(2) configuration
