ATAT - A software toolkit for modeling coupled configurational and ...

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Using ATAT• Overview of the input/output files• Syntax of the files• Sample output
File structureFiles:ABlat 0lat.invasp.wrap 5eci.outclusters.outgs.outmaps.logstrnames.inslsprings.outTrange.in. . .fvib.eciteci.outstr.outstr.out0.2_0_00.2_0_10.2_0.5_00.2_0.5_1Commands:energy str_relax.outenergy str_relax.outstr.out force.outstr.out force.outstr.out force.outstr.out force.outfvibfvibPerturbationsmaps -drun ab initio codefitsvsl -drun ab initio codefitsvsl -fforeachfile str.out svsl -dclusterexpand fvibmkteci fvib.eci
Page 6 and 7: Automated Cluster Expansion Constru
Page 9 and 10: The Cluster Expansion Formalismwith
Page 11 and 12: First-principles lattice dynamicsFi
Page 13 and 14: Au-Au bondsFurther tests...Wu, Cede
Page 15 and 16: Quasi-harmonic modelF(T,V) = E(V) +
Page 17 and 18: Ti-Al Thermodynamic Properties1 st
Page 19 and 20: Calculated Thermodynamic datafor Cu
Page 21: Electronic ExcitationsFinite-temper
Page 25 and 26: Clusters and ECI filesclusters.out
Page 27 and 28: Search for new compoundsin the Al-M
Page 29 and 30: Force constant (eV/Å 2 )1.61.41.21
Page 31 and 32: Miscellanea (I)ATATUtilitesmaps : C
Page 33: References• A. van de Walle and G

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