---------------------------------------------------------------------------- c a u c h y - b o r n c o n s t i t u t i v e m o d e l This program computes the finite deformation constitutive response of an arbitrary multilattice single crystal. The code is based on the local quasicontinuum (QC) method (http://qcmethod.org). The program uses interatomic potentials compatible with the Knowledgebase of Interatomic Models (KIM) project (https://openkim.org). Copyright (C) 2015 E. B. Tadmor ---------------------------------------------------------------------------- Test calculation: Stillinger-Weber silicon ground state and compression **setting factor** * Default globaltol set to 0.10000E-15 CG global tolerance = 0.10000E-15 **reading material data** Material name 'Al-Ni(L12)' material information Bravais lattice vectors: a1 = 4.00000 0.00000 0.00000 a2 = 0.00000 4.00000 0.00000 a3 = 0.00000 0.00000 4.00000 Basis atoms: Number of basis atoms = 4 spec mass reference shift vector 13 1.00 0.00000 0.00000 0.00000 28 1.00 0.00000 2.00000 2.00000 28 1.00 2.00000 0.00000 2.00000 28 1.00 2.00000 2.00000 0.00000 **reading constitutive information** KIM Model name: EAM_Dynamo_PurjaPun_Mishin_NiAl__MO_751354403791_004 Maximum cut-off distance: 6.2872100000 **global parameter settings** Number of spatial dimensions = 3 Number of dofs per node = 3 Number of nodes per element = 4 Shuffles optimization = ACTIVATED Prefer multilattice stress correction = OFF Optimize F and shuffles concurrently = ACTIVATED Use preconditioned CG optimization = ACTIVATED **check equilibrium of multilattice** Input lattice vectors for CheckEquilibrium 4.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0000000000000000 Input basis atom positions for CheckEquilibrium 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.0000000000000000 2.0000000000000000 2.0000000000000000 0.0000000000000000 2.0000000000000000 2.0000000000000000 2.0000000000000000 0.0000000000000000 scaling parameter: 0.8840812061424923 Updated lattice vector after uniform optimization of lattice parameter: 3.5363248245699692 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5363248245699692 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5363248245699692 Updated basis atom positions after uniform optimization of lattice parameter: 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7681624122849846 1.7681624122849846 1.7681624122849846 0.0000000000000000 1.7681624122849846 1.7681624122849846 1.7681624122849846 0.0000000000000000 dwde for CheckEquilibrium 0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 **optimize lattice parameter** Input lattice vectors 4.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.0000000000000000 Input basis atom positions 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.0000000000000000 2.0000000000000000 2.0000000000000000 0.0000000000000000 2.0000000000000000 2.0000000000000000 2.0000000000000000 0.0000000000000000 Relaxed lattice vectors 3.53316965923359926904 -0.00000000000000002857 0.00000000000000007538 -0.00000000000000002857 3.53316965923360015722 0.00000000000000008133 0.00000000000000007538 0.00000000000000008133 3.53316965923360370994 Relaxed basis atom positions 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 0.00000000000000000169 1.76658482961680007861 1.76658482961680163292 1.76658482961679963452 0.00000000000000015242 1.76658482961680185497 1.76658482961679963452 1.76658482961680007861 -0.00000000000000005497 **deform crystal** Method: relax shifts Mode: single step Deformation gradient 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 0.00000000 0.00000000 0.00000000 1.00000000 Shuffle vectors and relaxed displacements 1 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 0.00000000 1.76658483 1.76658483 0.00000000 0.00000000 0.00000000 3 1.76658483 0.00000000 1.76658483 0.00000000 0.00000000 0.00000000 4 1.76658483 1.76658483 -0.00000000 0.00000000 0.00000000 0.00000000 energy density (per reference volume) = -0.4200356149 Kirchhoff stress -0.79178E-02 0.50816E-16 0.42221E-17 0.49557E-16 -0.79178E-02 0.17876E-17 0.34355E-17 0.35969E-17 -0.79178E-02 spatial elastic stiffness matrix (11 22 33 12 13 23 convention) 1.51681665 1.04377411 1.04377411 -0.00000000 -0.00000000 -0.00000000 1.04377411 1.51681665 1.04377411 -0.00000000 -0.00000000 0.00000000 1.04377411 1.04377411 1.51681665 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.83065920 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.83065920 -0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.83065920 * CB-KIM calculation successfully completed