Element = Lattice = Model = Element: Si
Lattice: hcp
Model: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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: -3.293517
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.58829894]
Tmp Energy: -3.2935170764877397
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.293517
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.58829895]
Tmp Energy: -3.2935170764877375
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.293517
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.58829894]
Tmp Energy: -3.2935170764877384
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.293517
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.58829894]
Tmp Energy: -3.2935170764877384
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.293517
Iterations: 36
Function evaluations: 76
Tmp Lattice Constants: [2.58829895]
Tmp Energy: -3.293517076487739
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.5882989406585724, 3.3813395767465275]
Optimization terminated successfully.
Current function value: -4.283417
Iterations: 141
Function evaluations: 270
Tmp Lattice Constants: [3.37446714 3.20569403]
Tmp Energy: -4.28341703445159
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.5882989406585724, 3.592673300293185]
Warning: Maximum number of function evaluations has been exceeded.
Tmp Lattice Constants: [3.37447377 3.20569403]
Tmp Energy: -4.283417034544106
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.5882989406585724, 3.8040070238398433]
Warning: Maximum number of function evaluations has been exceeded.
Tmp Lattice Constants: [3.37446186 3.20569403]
Tmp Energy: -4.2834170342452325
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.5882989406585724, 4.015340747386501]
Optimization terminated successfully.
Current function value: -3.294234
Iterations: 71
Function evaluations: 146
Tmp Lattice Constants: [2.57847051 4.25891309]
Tmp Energy: -3.29423361447189
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.5882989406585724, 4.226674470933159]
Optimization terminated successfully.
Current function value: -3.294234
Iterations: 67
Function evaluations: 142
Tmp Lattice Constants: [2.57847051 4.25891309]
Tmp Energy: -3.29423361447189
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.5882989406585724, 4.438008194479817]
Warning: Maximum number of function evaluations has been exceeded.
Tmp Lattice Constants: [3.374266 3.20569406]
Tmp Energy: -4.283416935658094
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.5882989406585724, 4.649341918026476]
Warning: Maximum number of function evaluations has been exceeded.
Tmp Lattice Constants: [2.5438827 4.66849258]
Tmp Energy: -3.3838921576866254
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.5882989406585724, 4.860675641573133]
Optimization terminated successfully.
Current function value: -3.365492
Iterations: 101
Function evaluations: 203
Tmp Lattice Constants: [2.5438827 4.7467202]
Tmp Energy: -3.365492411489275
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.5882989406585724, 5.072009365119791]
Warning: Maximum number of function evaluations has been exceeded.
Tmp Lattice Constants: [2.5438827 4.66849026]
Tmp Energy: -3.4055212355593456
--------
Lattice Constants: [3.37447377 3.20569403]
Energy: -4.283417034544106
Lattice Constants: 3.3744737673787735 3.20569403
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
"source-value" [
0.0
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"source-unit" "GPa"
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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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"source-unit" "eV"
}
"short-name" {
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}
"species" {
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"a" {
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]