conquest

History

David Bowler 0e899141ce Updates for output level zero Continuing changes to polish iprint=0 output, along with added documentation		2022-09-23 15:47:03 +01:00
..
Introductory_1	Updates for output level zero	2022-09-23 15:47:03 +01:00
Advanced.rst	Relocate all documentation files into docs/	2020-02-27 08:32:53 +00:00
Basis.rst	Fix links	2020-02-27 08:37:16 +00:00
MD.rst	Fix links	2020-02-27 08:37:16 +00:00
README.md	Relocate all documentation files into docs/	2020-02-27 08:32:53 +00:00
intro.rst	Relocate all documentation files into docs/	2020-02-27 08:32:53 +00:00
relax.rst	Relocate all documentation files into docs/	2020-02-27 08:32:53 +00:00

This directory contains tutorials for various aspects of CONQUEST.

Static
- Introduction (input, output, SCF)
- Parameters to converge
- Analysis: DOS, charge and orbital densities
Structural relaxation
- L-BFGS
- CG
- Quenched MD
- Cell optimisation
Molecular dynamics
- NVE
- NVT with SVR
- NVT with NHC
- NPT with SVR/PR
- NPT with NHC
- Continuing a run
Basis sets
- LFD and self-consistency
- Optimisation
Advanced topics
- Spin initialisation
- Linear scaling