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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
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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