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

More documents

Recommendations

Info

emc2 graphical outputT1400'mc1.out' u 4:1120010008006004002000.45 0.5 0.55 0.6 0.65 0.7 0.75 0.8xOther outputs: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
Miscellanea (I)ATATUtilitesmaps : 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
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 and 22: Electronic ExcitationsFinite-temper
Page 23 and 24: File structureFiles:ABlat 0lat.inva
Page 25 and 26: Clusters and ECI filesclusters.out
Page 27 and 28: Search for new compoundsin the Al-M
Page 29: Force constant (eV/Å 2 )1.61.41.21
Page 33: References• A. van de Walle and G

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

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?