---------------------------------------------------------------------------- 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 'Au-Cd(B2)' material information Bravais lattice vectors: a1 = 3.50000 0.00000 0.00000 a2 = 0.00000 3.50000 0.00000 a3 = 0.00000 0.00000 3.50000 Basis atoms: Number of basis atoms = 2 spec mass reference shift vector 79 1.00 0.00000 0.00000 0.00000 48 1.00 1.75000 1.75000 1.75000 **reading constitutive information** KIM Model name: MorseEIP_GuthikondaElliott_2011_AuCd__MO_703849496106_001 Maximum cut-off distance: 20.0000000000 **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 3.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5000000000000000 Input basis atom positions for CheckEquilibrium 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7500000000000000 1.7500000000000000 1.7500000000000000 *** WARNING: In mod_qclib/build_on_the_fly: Number of neighbors ( 403) exceeds maxlats. Increasing maxlats to 800. *** WARNING: In mod_qclib/build_on_the_fly: Number of neighbors ( 807) exceeds maxlats. Increasing maxlats to 1600. *** WARNING: In mod_poten_kim/Calc_Local: maxncry was increased in getlats, which means that RijList_LC(:,:,1) is now too small. There may be a considerable wait as I rebuild the local neighbor lists. *** WARNING: In mod_poten_kim/Calc_Local: maxncry was increased in getlats, which means that RijList_LC(:,:,1) is now too small. There may be a considerable wait as I rebuild the local neighbor lists. *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: In mod_qclib/build_on_the_fly: Number of neighbors ( 1615) exceeds maxlats. Increasing maxlats to 3200. *** WARNING: In mod_poten_kim/Calc_Local: maxncry was increased in getlats, which means that RijList_LC(:,:,1) is now too small. There may be a considerable wait as I rebuild the local neighbor lists. *** WARNING: In mod_poten_kim/Calc_Local: maxncry was increased in getlats, which means that RijList_LC(:,:,1) is now too small. There may be a considerable wait as I rebuild the local neighbor lists. *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while scaling parameter: 0.9472435483776900 Updated lattice vector after uniform optimization of lattice parameter: 3.3153524193219148 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.3153524193219148 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.3153524193219148 Updated basis atom positions after uniform optimization of lattice parameter: 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.6576762096609574 1.6576762096609574 1.6576762096609574 dwde for CheckEquilibrium 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 **optimize lattice parameter** Input lattice vectors 3.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 3.5000000000000000 Input basis atom positions 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.7500000000000000 1.7500000000000000 1.7500000000000000 *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while *** WARNING: cgstep detected a warning set by build_on_the_fly: Many neighbors found, be patient this may take a while Relaxed lattice vectors 3.31535242248435846335 0.00000000000000000644 -0.00000000000000000275 0.00000000000000000644 3.31535242248436645696 -0.00000000000000000274 -0.00000000000000000275 -0.00000000000000000274 3.31535242248437223012 Relaxed basis atom positions 0.00000000000000000000 0.00000000000000000000 0.00000000000000000000 1.65767621124217923168 1.65767621124218322848 1.65767621124218611506 **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 1.65767621 1.65767621 1.65767621 0.00000000 0.00000000 0.00000000 energy density (per reference volume) = -0.1064690686 Kirchhoff stress -0.22109E-09 0.20882E-16 0.11298E-18 0.20887E-16 -0.22109E-09 -0.23644E-18 -0.64742E-18 -0.23644E-18 -0.22109E-09 spatial elastic stiffness matrix (11 22 33 12 13 23 convention) 0.63400671 0.61405109 0.61405109 -0.00000000 -0.00000000 0.00000000 0.61405109 0.63400671 0.61405109 -0.00000000 -0.00000000 -0.00000000 0.61405109 0.61405109 0.63400671 -0.00000000 -0.00000000 0.00000000 -0.00000000 -0.00000000 -0.00000000 0.61405109 0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.61405109 -0.00000000 0.00000000 0.00000000 0.00000000 -0.00000000 -0.00000000 0.61405109 * CB-KIM calculation successfully completed