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INDEX
1.
2.
Introduction.............................................................................................................................1
Input files .................................................................................................................................5
2.1
etot.input ......................................................................................................................5
2.2
atom.config.................................................................................................................27
2.3
Pseudo-potential files: atom.UPF.............................................................................30
2.4
IN.KPT.......................................................................................................................30
2.5
IN.SYMM...................................................................................................................32
2.6
Other input files.........................................................................................................33
3. Output files ............................................................................................................................35
3.1
Standard output file ..................................................................................................35
3.2
REPORT ....................................................................................................................35
3.3
RELAXSTEPS ..........................................................................................................38
3.4
NEB.BARRIER .........................................................................................................40
3.5
MDSTEPS..................................................................................................................41
3.6
MOVEMENT ............................................................................................................42
3.7
Other output files ......................................................................................................42
4. The basic calculations ...........................................................................................................44
4.1
Self-consistent calculations (JOB=SCF)..................................................................44
4.2
None self-consist calculations (JOB=NONSCF) .....................................................44
4.3
Density of States Calculations (JOB=DOS) ............................................................46
4.4
Atomic Relaxation (JOB=RELAX) .........................................................................47
4.5
Nudged Elastic Band Calculations (JOB=NEB).....................................................48
4.6
Molecular Dynamics (JOB=MD) .............................................................................49
4.7
Compatible runs with PWSCF ................................................................................50
5. Pre- and post-processing programs .....................................................................................52
5.1
Pre-processing ...........................................................................................................52
5.1.1
convert_to_config.x .......................................................................................52
5.1.2
check.x ............................................................................................................52
5.2
Post-processing ..........................................................................................................53
5.2.1
convert_from_config.x ..................................................................................53
5.2.2
plot_band_structure.x...................................................................................54
5.2.3
plot_dos.x .......................................................................................................54
5.2.4
convert_rho.x.................................................................................................55
Appendix: A ....................................................................................................................................56
Appendix: B ....................................................................................................................................57