vasp01_kpoint

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1、Introducingk-PointParallelismintoVASPAsiminaManiopoulouHECToRCSETeam,NAGLtd.,UKsupport@nag.co.ukAugust24,2011Contents1Introduction11.1VASP..............................................21.2TheParallelisationofVASP..................................21.3Introducingk-pointParallelism............

2、....................31.4Implementationofk-pointparallelism.............................32Benchmarking42.1TestCase1...........................................52.2TestCase2...........................................62.3TestCase3...........................................72.4TestCase4.........

3、..................................92.5TestCase5...........................................93Limitations/Constraints114Applications114.1DielectricFunctionofEpitaxiallyStrainedIndiumOxide..................114.2SolutionenergiesoftetravalentdopantsinmetallicVO2...................125Conclusions1

4、26Acknowledgements121IntroductionThisdocumentisareportforthedCSE-fundedprojectthatintroducesk-pointparallelismintoVASPv5.2.2onHECToR.InwhatfollowsIwillbrieflyshowwhytheperformanceofVASPisimportantonHECToR,howitisparallelized,andthenIshalldiscusstheintroductionofk-pointparallelismintoVASPandh

5、owIimplementedwhatIwillcallk-pointparallelizedversionofVASP.Ishallthenpresenttheresultsofthek-pointparallelizedcodeandfinallydiscusstheimprovementsinVASPthatmyworkdelivers.11.1VASPFormanyyearsabinitoelectronicstructurecalculationshavebeenoneofthemainstaysofhighperfor-mancecomputing(HPC).Whil

6、stthemethodsusedforthosecalculationshavechanged,formanyyearsnowthemethodintroducedbyCarandParinelloin1985[1]hasbeenoneofthemostcommontobeem-ployed.Thisisbasedupondensityfunctionaltheory[2];theKohn-Sham[3]equationsaresolvedwithinaplanewavebasissetbyminimisationofthetotalenergyfunctional,with

7、theuseofpseudopotentials[4]-[5]toobviatetherepresentationofcorestates.Areviewofthemethodcanbefoundin[6].Suchistheimportanceofthesemethodsthatover30%ofallthecyclesusedonthephase2bcomponentofHECToR[7],theUK’shigh-endcomputingresource,intheperiodfromDecembe