Element = Lattice = Model = Element: Mn
Lattice: hcp
Model: LennardJones612_UniversalShifted__MO_959249795837_002
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: -4.630401
Iterations: 36
Function evaluations: 78
Tmp Lattice Constants: [2.74518806]
Tmp Energy: -4.63040122272
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -4.630401
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [2.74518805]
Tmp Energy: -4.63040122272
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -4.630401
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.74518806]
Tmp Energy: -4.63040122272
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -4.630401
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [2.74518804]
Tmp Energy: -4.63040122272
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -4.630401
Iterations: 36
Function evaluations: 78
Tmp Lattice Constants: [2.74518806]
Tmp Energy: -4.63040122272
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.745188063383103, 3.586298668409455]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 74
Function evaluations: 159
Tmp Lattice Constants: [2.690473 4.62753925]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.745188063383103, 3.810442335185046]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 76
Function evaluations: 156
Tmp Lattice Constants: [2.69047297 4.62753925]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.745188063383103, 4.034586001960637]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 70
Function evaluations: 148
Tmp Lattice Constants: [2.69047298 4.62753925]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.745188063383103, 4.258729668736228]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 71
Function evaluations: 148
Tmp Lattice Constants: [2.69047297 4.62753926]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.745188063383103, 4.482873335511819]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 70
Function evaluations: 150
Tmp Lattice Constants: [2.69047297 4.62753921]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.745188063383103, 4.70701700228741]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [2.69047296 4.62753923]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.745188063383103, 4.931160669063001]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 73
Function evaluations: 154
Tmp Lattice Constants: [2.69047297 4.62753923]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.745188063383103, 5.155304335838592]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [2.690473 4.6275392]
Tmp Energy: -4.70450773326
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.745188063383103, 5.379448002614183]
Optimization terminated successfully.
Current function value: -4.704508
Iterations: 69
Function evaluations: 145
Tmp Lattice Constants: [2.69047298 4.62753927]
Tmp Energy: -4.70450773326
--------
Lattice Constants: [2.69047298 4.62753925]
Energy: -4.70450773326
Lattice Constants: 2.69047297755 4.62753925219
[
{
"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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"source-unit" "eV"
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"short-name" {
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}
]