ATAT - A software toolkit for modeling coupled configurational and vibrational disorder in alloy systems This work was supported by: NSF under program DMR-0080766 and DMR-0076097. DOE under contract no. DE-F502-96ER 45571. AFOSR-MEANS under grant no. F49620-01-1-0529 Axel van de Walle Materials Science and Engineering Department
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ATAT - A software toolkit for modeling coupled ... · modeling coupled configurational and vibrational ... Commands: File structure ABlat 0 ... run ab initio code fitsvsl -d
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ATAT - A software toolkit for modeling coupled
configurational and vibrationaldisorder in alloy systems
This work was supported by:NSF under program DMR-0080766 and DMR-0076097.DOE under contract no. DE-F502-96ER 45571.AFOSR-MEANS under grant no. F49620-01-1-0529
Axel van de WalleMaterials Science and Engineering Department
A matter of time...Ti
me
Human
Computer
1980 2005
Time needed to complete a given first-principles calculation
1) T: Temperature2) mu: chemical potential3) E-mu*x: Average energy4) x: Average Concentration5) phi: grand canonical potential6) E2: heat capacity7) x2: susceptibility8) E_lte-mu*x_lte: from LTE9) x_lte10) phi_lte11) E_mf-mu*x_mf: from MF12) x_mf13) phi_mf14) E_hte-mu*x_hte: from HTE15) x_hte16) phi_hte17) lro: Long Range Order parameter18-) corr: correlations
Other outputs:
Miscellanea (I)maps : Cluster expansion buildermmaps : Multicomponent version of mapsemc2 : General purpose Monte Carlo codephb : Phase-transition-tracing Monte Carlo codecheckrelax : Excessive relaxation detectorcorrdump : Cluster generator/correlation calculatorclusterexpand : Manual cluster expansion generatorgenstr : Super structure generatorgensqs : Special Quasirandom Structure generatorpdef : Point defect supercells generatorcsfit : Constituent strain calculatorcellcvrt : General crystal structure file format conversion utilitylsfit : Least-squares fitting codefitfc : Phonon calculation with direct force methodfitsvsl : Length-Dependent Transferable Force Constants generatorsvsl : Phonon calculations using LDTFCfelec : Electronic free energy calculator
ATATUtilites
Miscellanea (II)runstruct_vasp : Interface with vasprunstruct_abinit : Interface with abinitrunstruct_pwscf : Interface with pwscfrunstruct_gulp : Interface with gulp
pollmach : A job dispatcher for computer clustersforeachfile : A “loop over directories” utilitystr2xyz : File conversion utility for viewing with rasmol
makelat : Database of crystal structures
getvalue, (just)after, (just)before, (just)between sspp : Text extractors
memc2 : Multicomponent version of emc2 (in development)
ATATUtilites
ab initio
empirical potential
• Run command without any argument to get usage help • Use –h option to get detailed help• http://cms.northwestern.edu/atat/manual/manual.html
Getting Help
References
• A. van de Walle and G. Ceder. The effect of lattice vibrations on substitutional alloy thermodynamics. Rev. Mod. Phys., 74:11, 2002.
• A. van de Walle, M. Asta, and G. Ceder. The alloy theoretic automated toolkit: A user guide. CALPHAD Journal, 26:539, 2002.
• A. van de Walle and G. Ceder. Automating first-principles phase diagram calculations. Journal of Phase Equilibria, 23:348, 2002.
• A. van de Walle and M. Asta. Self-driven lattice-model monte carlosimulations of alloy thermodynamic properties and phase diagrams. Modelling Simul. Mater. Sci. Eng., 10:521, 2002.
• Web site: http://cms.northwestern.edu/atat• This afternoon’s tutorial: http://cms.northwestern.edu/atat/tutorial