Element = Lattice = Model = Element: Cd
Lattice: hcp
Model: Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_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: -1.083076
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [ 3.19506409]
Tmp Energy: -1.08307556282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -1.083076
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [ 3.19506408]
Tmp Energy: -1.08307556282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -1.083076
Iterations: 35
Function evaluations: 73
Tmp Lattice Constants: [ 3.19506409]
Tmp Energy: -1.08307556282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -1.083076
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [ 3.19506408]
Tmp Energy: -1.08307556282
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -1.083076
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [ 3.19506409]
Tmp Energy: -1.08307556282
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.1950640872120886, 4.174014244885818]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 78
Function evaluations: 160
Tmp Lattice Constants: [ 3.16744441 5.31590288]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.1950640872120886, 4.4348901351911811]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 74
Function evaluations: 159
Tmp Lattice Constants: [ 3.16744439 5.3159029 ]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.1950640872120886, 4.6957660254965452]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 68
Function evaluations: 143
Tmp Lattice Constants: [ 3.1674444 5.3159029]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.1950640872120886, 4.9566419158019084]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 70
Function evaluations: 145
Tmp Lattice Constants: [ 3.16744441 5.31590288]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.1950640872120886, 5.2175178061072724]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 71
Function evaluations: 149
Tmp Lattice Constants: [ 3.16744441 5.31590291]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.1950640872120886, 5.4783936964126365]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 71
Function evaluations: 148
Tmp Lattice Constants: [ 3.16744441 5.3159029 ]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.1950640872120886, 5.7392695867180006]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [ 3.16744441 5.31590289]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.1950640872120886, 6.0001454770233629]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [ 3.16744441 5.31590287]
Tmp Energy: -1.08853345401
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.1950640872120886, 6.2610213673287269]
Optimization terminated successfully.
Current function value: -1.088533
Iterations: 76
Function evaluations: 154
Tmp Lattice Constants: [ 3.1674444 5.31590288]
Tmp Energy: -1.08853345401
--------
Lattice Constants: [ 3.16744441 5.31590288]
Energy: -1.08853345401
Lattice Constants: 3.16744441355 5.31590288471
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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"cohesive-free-energy" {
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