Jump to: navigation, search

METADISE produces a set of useful output files that allow the user to analyse the results of a calculation. The files may be split into two categories. Firstly, core files that are produced by all successful runs of METADISE and secondly, optional files that are produced to give the results from specific types of calculation.

Core Files

code_o.out The primary output file with information from the whole METADISE run.
fin_o.res Contains the crystal structure at the end of the METADISE run in a format readable by METADISE.
poten.txt Contains the definition of all the potential parameters used in a METADISE calculation.

Note: The that during a typical METADISE run a run number will be appended to output files each time they are updated by a new fun of METADISE in the same directory. E.g. a first run of METADISE will create code_o0001.out, while a second run in the same directory will write this file to code_o0002.out. This means that the output from all runs is preserved.

Optional Output Files

These files are produced when certain module features of METADISE are used. A brief description follows here, but click throught to the full page for a detailed description.

File Description Produced By
af_co.cif Contains the resulting crystal structure after all operations on the bulk cell. Bulk Calculations: CHECK, CONV, CONP
bf_co.cif Contains the crystal structure of the bulk cell before any METADISE operations i.e. the input bulk crystal. Bulk Calculations: CONV, CONP
mov.cif Contains a movie of the relaxation of a bulk crystal structure. Bulk Calculations: CONV, CONP
ir_o.res Contains the infra-red spectrum of a relaxed bulk crystal structure. Bulk Calculations: CONV, CONP
job_o.cml Produced by all METADISE calculations and contains information in the Chemical Markup Language (*.cml). Bulk Calculations: CHECK, CONV, CONP
staco.out Contains the crystal structure after cleaving in a format METADISE can read e.g. when a a surface is created using stackgen. Extended Defect : STACKGEN
pldro.out A useful file that gives a pictorial description of the layer structure near a cleavage plane e.g. when a a surface is created using stackgen. Very useful for inspecting surface terminations and dipole structure. Extended Defect : STACKGEN
summ_o.out This file summarises important details of a cleaved surface or slab such as the presence of a dipole and its surface energy. Extended Defect : STACKGEN, MINIMISE
aft_o.cif Contains the relaxed crystal structure after the minimization of a [stack] e.g. a surface. Extended Defect : MINIMISE
bef_o.cif Contains crystal structure before minimization of a [stack] e.g. an input surface structure. Extended Defect : MINIMISE
con_o.res Contains some intermediate steps from the relaxation of a [stack] from the conjugate gradient relaxation steps. Historically, a useful file to continue from if further minimisation with for instance Newton Raphson failed. Extended Defect : MINIMISE
rel_o.rel Contains information regarding the displacements of individual ions during the relaxation of a [stack] as well as information regarding the site energies. Extended Defect : MINIMISE

Pages in category "OUTPUT"

The following 15 pages are in this category, out of 15 total.