Tutorials

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 email discussion forum is the best place to ask unanswered questions!

Tutorials

Tutorial 1: Setting up a simple ONETEP calculation [Download PDF]

Tutorial 2: Calculation on periodic solids

Tutorial 3: Diagnosing common types of convergence failure

Tutorial 4: Geometry Optimisation [Download PDF]

Tutorial 5: Analysis and visualisation [Download PDF]

Tutorial 6: Time-Dependent DFT [Download PDF]

Tutorial 7: Catalytic Descriptors [Download PDF]

Tutorial 8: T4 lysozyme — implicit solvation, visualization and properties [Download PDF]

Reference input files

Silane :
[SiH4.dat]

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

Sucrose :
[sucrose.dat]

Carbon nanotube + ammonia :
[CNT_NO2.dat]

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

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

Si2H4 (Example for EELS):
[Si2H4_EELS_Example_dat.txt]

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]