Element = Lattice = Model = Element: Ce
Lattice: hcp
Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
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: -21.401255
Iterations: 39
Function evaluations: 82
Tmp Lattice Constants: [3.9680876]
Tmp Energy: -21.401254717561102
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 39
Function evaluations: 84
Tmp Lattice Constants: [3.96808766]
Tmp Energy: -21.40125471756111
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 38
Function evaluations: 80
Tmp Lattice Constants: [3.96808761]
Tmp Energy: -21.401254717561073
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 37
Function evaluations: 80
Tmp Lattice Constants: [3.96808762]
Tmp Energy: -21.40125471756104
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 38
Function evaluations: 80
Tmp Lattice Constants: [3.96808762]
Tmp Energy: -21.401254717561127
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [3.968087624385956, 5.18388796501241]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 69
Function evaluations: 151
Tmp Lattice Constants: [3.96806122 6.47994614]
Tmp Energy: -21.401254754428304
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [3.968087624385956, 5.507880962825684]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 74
Function evaluations: 161
Tmp Lattice Constants: [3.9680612 6.47994606]
Tmp Energy: -21.401254754428255
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [3.968087624385956, 5.83187396063896]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 70
Function evaluations: 148
Tmp Lattice Constants: [3.9680613 6.47994607]
Tmp Energy: -21.401254754428205
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [3.968087624385956, 6.155866958452235]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 71
Function evaluations: 156
Tmp Lattice Constants: [3.96806122 6.47994613]
Tmp Energy: -21.401254754428326
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [3.968087624385956, 6.4798599562655115]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 66
Function evaluations: 142
Tmp Lattice Constants: [3.96806124 6.47994605]
Tmp Energy: -21.401254754428304
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [3.968087624385956, 6.8038529540787875]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 74
Function evaluations: 153
Tmp Lattice Constants: [3.96806124 6.4799461 ]
Tmp Energy: -21.40125475442837
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [3.968087624385956, 7.127845951892064]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 78
Function evaluations: 164
Tmp Lattice Constants: [3.96806125 6.47994614]
Tmp Energy: -21.401254754428344
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [3.968087624385956, 7.451838949705338]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 74
Function evaluations: 160
Tmp Lattice Constants: [3.96806127 6.47994608]
Tmp Energy: -21.40125475442836
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [3.968087624385956, 7.775831947518613]
Optimization terminated successfully.
Current function value: -21.401255
Iterations: 74
Function evaluations: 161
Tmp Lattice Constants: [3.96806126 6.47994609]
Tmp Energy: -21.401254754428358
--------
Lattice Constants: [3.96806124 6.4799461 ]
Energy: -21.40125475442837
Lattice Constants: 3.9680612389617322 6.479946099157495
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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"short-name" {
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"species" {
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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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]