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 PDF

Tutorial 2: Calculation on periodic solids

Tutorial 3: Diagnosing common types of convergence failure

Tutorial 4: Geometry Optimisation PDF

Tutorial 5?: Analysis and visualisation PDF

Tutorial 6: Time-Dependent DFT PDF

Tutorial 7?: Catalytic Descriptors 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]

Page last modified on May 03, 2018, at 11:15 AM