mirror of https://github.com/abinit/abinit.git
36 lines
1.1 KiB
Markdown
36 lines
1.1 KiB
Markdown
---
|
|
description: How to become convinced that results are numerically correct
|
|
authors: XG
|
|
---
|
|
<!--- This is the source file for this topics. Can be edited. -->
|
|
|
|
This page gives hints on how to become convinced that results are numerically correct with the ABINIT package.
|
|
|
|
## Introduction
|
|
|
|
One can never be sure that an implementation of a complicated formalism is
|
|
numerically correct. However, several studies have helped to gain confidence
|
|
in selected properties computed within ABINIT, by making detailed comparisons
|
|
with independently developed software applications.
|
|
|
|
The ground state total energy, geometry relaxation, phonon frequencies,
|
|
electron-phonon matrix elements, temperature dependence of the electronic gap
|
|
has been cross checked with Quantum Espresso and YAMBO. See [[cite:Ponce2014]].
|
|
|
|
It is possible to choose the same convention for the definition of the average
|
|
electrostatic potential, than Quantum Espresso, allowing verification of
|
|
results for charged systems. See [[cite:Bruneval2014]].
|
|
|
|
See the "Validation" section in [[topic:PseudosPAW]].
|
|
|
|
|
|
|
|
## Related Input Variables
|
|
|
|
{{ related_variables }}
|
|
|
|
## Selected Input Files
|
|
|
|
{{ selected_input_files }}
|
|
|