This page contains tools for learning to use the ONETEP code. The tutorials introduce the basic features of ONETEP and come with a series of reference input files. This should be a good source of example input files for your own work.

Note that this page does not provide an exhaustive description of the code's capabilities. You are therefore invited to consult the list of input variables and the ONETEP publications for a description of more advanced features.

The ONETEP forum is the best place to ask the unanswered questions!


Tutorial 1: Setting up a simple ONETEP calculation >>> CLICK HERE FOR PDF <<<

Tutorial 2: Calculation on periodic solids

Tutorial 3: Diagnosing common types of convergence failure

Tutorial 4: Geometry Optimisation >>> CLICK HERE FOR PDF <<<

Tutorial 5?: Analysis and visualisation >>> CLICK HERE FOR PDF <<<

Tutorial 6: Time-Dependent DFT >>> CLICK HERE FOR PDF <<<

Tutorial 7?: Catalytic Descriptors >>> CLICK HERE FOR PDF <<<

Tutorial 8?: T4 lysozyme -- implicit solvation, visualization and properties >>> CLICK HERE FOR PDF <<<

Reference input files

Silane :

Crystalline Silicon :
[Si64.dat] [Si1000.dat] [Si8000.dat]

Sucrose :

Carbon nanotube + ammonia :

Methyl .dat and .pdb :
[methyl_dat.txt] [methyl_pdb.txt]

C2SiH6 :
[C2SiH6_NGWF.dat.txt] [C2SiH6_NNHO.dat.txt]

Si2H4 (Example for EELS):

C70_in_10-8_PROP :
[C70_in_10-8.dat.txt] [C70_in_10-8_PROP.dat.txt]

Nanoribbon :
[ribbon_pristine.dat.txt] [ribbon_NN.dat.txt]

Inputs, outputs, structures and recpots for Tutorial 8 (T4 lysozyme) + helper script out2charge:
[onetep_tutorial_8_files.zip] [out2charge]

Page last modified on June 15, 2021, at 12:28 PM