Element = Lattice = Model = Element: Se
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: -28.201888
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.33417047]
Tmp Energy: -28.201888073496693
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 32
Function evaluations: 69
Tmp Lattice Constants: [2.33417049]
Tmp Energy: -28.201888073496665
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 33
Function evaluations: 70
Tmp Lattice Constants: [2.33417048]
Tmp Energy: -28.201888073496587
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 35
Function evaluations: 78
Tmp Lattice Constants: [2.33417047]
Tmp Energy: -28.201888073496786
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.33417048]
Tmp Energy: -28.201888073496804
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.3341704770922647, 3.0493475421572374]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 73
Function evaluations: 156
Tmp Lattice Constants: [2.33415493 3.8117351 ]
Tmp Energy: -28.201888122079033
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.3341704770922647, 3.239931763542064]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 68
Function evaluations: 149
Tmp Lattice Constants: [2.33415496 3.81173514]
Tmp Energy: -28.201888122079136
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.3341704770922647, 3.430515984926892]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [2.33415497 3.81173513]
Tmp Energy: -28.201888122079048
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.3341704770922647, 3.6211002063117186]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 63
Function evaluations: 141
Tmp Lattice Constants: [2.33415497 3.81173513]
Tmp Energy: -28.201888122079215
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.3341704770922647, 3.8116844276965463]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [2.33415496 3.81173511]
Tmp Energy: -28.201888122079087
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.3341704770922647, 4.0022686490813735]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 72
Function evaluations: 151
Tmp Lattice Constants: [2.33415497 3.81173507]
Tmp Energy: -28.20188812207915
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.3341704770922647, 4.192852870466202]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 69
Function evaluations: 152
Tmp Lattice Constants: [2.33415495 3.81173509]
Tmp Energy: -28.201888122079097
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.3341704770922647, 4.383437091851028]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 77
Function evaluations: 159
Tmp Lattice Constants: [2.33415495 3.81173516]
Tmp Energy: -28.201888122079108
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.3341704770922647, 4.574021313235855]
Optimization terminated successfully.
Current function value: -28.201888
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [2.33415496 3.81173509]
Tmp Energy: -28.20188812207918
--------
Lattice Constants: [2.33415497 3.81173513]
Energy: -28.201888122079215
Lattice Constants: 2.334154967496461 3.81173513021702
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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0.0
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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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]