Skip to content
Snippets Groups Projects
Commit a56fdec9 authored by Berk Onat's avatar Berk Onat
Browse files

Modified definitions for the examples

parent f19f22b1
Branches
Tags
No related merge requests found
# List of Example Files
This directory contains examples calculations of FHI-aims.
This directory contains examples calculations of Amber.
The content of the folders and files is detailed below.
## Folders
### Fe_band_structure_dos_spin
Band structure, DOS, and stom projected DOS calculation of bcc Fe with pw-lda, atomic_zora and collinear spin.
The examples in this directory are from the tutorials of Amber as detailed below.
### NaCl_dos
DOS, and species projected DOS calculation of NaCl crystal with pw-lda.
### no_verbatim_writeout
This folder contains a calculation where the contents of control.in and
geometry.in are not repeated verbatim in the output ouf FHI-aims.
### Si_band_structure
Band structure calculation of diamond Si with pw-lda.
## DNA
The examples are taken from the [DNA Tutorial](http://ambermd.org/tutorials/basic/tutorial1/)
## Single Files
### Au2_non-periodic_geometry_optimization.out
Geometry optimization of Au~2~ molecule with pbe and atomic_zora.
### Au2_non-periodic_scalar_ZORA.out
Total energy calculation of Au~2~ molecule with pbe and scalar ZORA.
### Fe_periodic_spin.out
Total energy calculation of bcc Re with pw-lda, atomic_zora and collinear spin.
Eigenvalues are written on 4 k-points per spin channel.
### H2O_periodic_MD.out
Molecular dynamics simulation of H~2~0 molecule with pw-lda in a unit cell.
### N_non-periodic_spin.out
Total energy calculation of N atom with hse06 and collinear spin.
### Si_periodic_geometry_optimization.out
Unit cell optimization of diamond Si with pw-lda.
The fractional coordinates of the atoms are fixed.
0% Loading or .
You are about to add 0 people to the discussion. Proceed with caution.
Please register or to comment