Element = Lattice = Model = Element: C
Lattice: hcp
Model: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
Relaxation with c/a ratio fixed
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.0]
Creating new atoms: (1, 1, 1)
Optimization terminated successfully.
Current function value: -6.200693
Iterations: 31
Function evaluations: 69
Tmp Lattice Constants: [2.06056995]
Tmp Energy: -6.20069292826793
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -6.200693
Iterations: 36
Function evaluations: 80
Tmp Lattice Constants: [2.06056997]
Tmp Energy: -6.200692928267961
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -6.200693
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.06057006]
Tmp Energy: -6.200692928267896
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -6.200693
Iterations: 37
Function evaluations: 81
Tmp Lattice Constants: [2.06057005]
Tmp Energy: -6.200692928267802
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -6.200693
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [2.06056994]
Tmp Energy: -6.200692928267915
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.0605699740350243, 2.6919173416990887]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 71
Function evaluations: 150
Tmp Lattice Constants: [2.06881075 3.33828488]
Tmp Energy: -6.201182810404151
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.0605699740350243, 2.8601621755552817]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 71
Function evaluations: 150
Tmp Lattice Constants: [2.06881075 3.33828489]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.0605699740350243, 3.028407009411475]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [2.06881075 3.3382849 ]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.0605699740350243, 3.196651843267668]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 65
Function evaluations: 143
Tmp Lattice Constants: [2.06881075 3.33828486]
Tmp Energy: -6.201182810404153
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.0605699740350243, 3.364896677123861]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 67
Function evaluations: 145
Tmp Lattice Constants: [2.06881075 3.33828487]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.0605699740350243, 3.533141510980054]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 66
Function evaluations: 141
Tmp Lattice Constants: [2.06881076 3.33828487]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.0605699740350243, 3.7013863448362474]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 71
Function evaluations: 158
Tmp Lattice Constants: [2.06881074 3.33828489]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.0605699740350243, 3.8696311786924396]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 68
Function evaluations: 146
Tmp Lattice Constants: [2.06881075 3.33828491]
Tmp Energy: -6.201182810404152
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.0605699740350243, 4.037876012548633]
Optimization terminated successfully.
Current function value: -6.201183
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [2.06881076 3.33828488]
Tmp Energy: -6.201182810404152
--------
Lattice Constants: [2.06881075 3.33828486]
Energy: -6.201182810404153
Lattice Constants: 2.068810749048268 3.338284864848299
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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}
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal"
"instance-id" 2
"cohesive-free-energy" {
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"short-name" {
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"species" {
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"a" {
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]