---------------------------------------------------------------------------- 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** * Error: at line 169 in mod_poten_kim.F90 Message: kim_api_string_init KIM_STATUS_MSG: unsuccessful completion KIM Model name: IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 Match failed; removing process_d2Edr2 and trying again. Moduli calculation disabled. Preconditioning disabled in lattice parameter optimization. Maximum cut-off distance: 7.2864000000 **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 = OFF **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: 0.9547490941737314 Updated lattice vector after uniform optimization of lattice parameter: 3.8189963766949258 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8189963766949258 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.8189963766949258 Updated basis atom positions after uniform optimization of lattice parameter: 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.9094981883474629 1.9094981883474629 1.9094981883474629 0.0000000000000000 1.9094981883474629 1.9094981883474629 1.9094981883474629 0.0000000000000000 dwde for CheckEquilibrium 0.0000000000000000 0.0000000000000017 -0.0000000000000010 0.0000000000000000 -0.0000000000000010 0.0000000000000019 0.0000000000000000 -0.0000000000000011 -0.0000000000000011 0.0000000000000017 -0.0000000000000010 -0.0000000000000010 **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 3.81899637669492575398 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 3.81899637669492575398 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 3.81899637669492575398 Relaxed basis atom positions 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 1.90949818834746287699 1.90949818834746287699 1.90949818834746287699 0.00000000000000000000 1.90949818834746287699 1.90949818834746287699 1.90949818834746287699 0.00000000000000000000 **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 1.90949819 1.90949819 0.00000000 0.00000000 0.00000000 3 1.90949819 0.00000000 1.90949819 0.00000000 0.00000000 0.00000000 4 1.90949819 1.90949819 0.00000000 0.00000000 0.00000000 0.00000000 energy density (per reference volume) = -0.2584966232 Kirchhoff stress 0.20941E-07 0.39865E-16 0.45845E-16 0.43852E-16 0.20941E-07 0.46841E-16 0.43852E-16 0.46841E-16 0.20941E-07 * CB-KIM calculation successfully completed