Running CP2K calculations-Exercises经典经典经典.pdf

CP2KExercises

PracticalExercises

Exercisesareallontheweb

Rangeofexercisesdependingonwhatyouareinterested

in!

ForCP2KBeginners

’HowTo’exercisesonvariousbasicfunctionsofCP2K:

Single-pointenergyforcecalculationusingDFT

/howto:static_calculation

Howtoconvergethetotalenergyw.r.t.theCUTOFFand

REL_CUTOFF

/howto:converging_cutoff

/events:2018_summer_school:

converging_cutoff

ExperimentwithSCFsettings:

/events:2018_summer_school:scf_setup

Howtorungeometryoptimisation

/howto:geometry_optimisation

IntermediateExercises

GeometryandcelloptimisationofNaClclusters:

/2016_summer_school:

geometry_and_cell_optimization

’SurfaceScience’usingDFTwithlocalfunctionals:

/exercises:2016_summer_school:gga

RunningabinitioMDofliquidwater:

/exercises:2016_summer_school:aimd

Hybridfunctionalcalculationsanddispersioncorrections:

/exercises:2016_summer_school:hfx

IntermediateExercises

LinearScalingDFT:

/exercises:2015_pitt:ls

Electroncorrelation:MP2andRPA:

/exercises:2015_pitt:mp2

QM/MMusingGEEP:

/exercises:2016_summer_school:qmmm

Excitedstatecalculations:

/exercises:2016_summer_school:excited

ExtendedExercises

Metadynamicscalculations:

/exercises:2015_cecam_tutorial:mtd1

QM/MMofUreainwater:

/exercises:2015_cecam_tutorial:urea

Adsorptiononmetallicsurfaces(NudgedElasticBand):

/exercises:2015_cecam_tutorial:neb

Force-fieldcalculationsonaprotein:

VIBRATIONAL_ANALYSIS,NMR,X-Ray,DFT+U:

/

ScalingandPerformanceTests

Severalbenchmarksystemsareprovidedat:

/performance

Suggestedexperiments:

Exploretheeffectsofsimulations