Element = Lattice = Model = Element: H
Lattice: hcp
Model: EAM_Dynamo_Hale_Wong_pairHybrid_PdAgH__MO_104806802344_004
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: -1.729433
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [2.34793994]
Tmp Energy: -1.72943316001
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -1.729433
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.34793997]
Tmp Energy: -1.72943316001
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -1.729433
Iterations: 34
Function evaluations: 72
Tmp Lattice Constants: [2.34793995]
Tmp Energy: -1.72943316001
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -1.729433
Iterations: 34
Function evaluations: 74
Tmp Lattice Constants: [2.34793996]
Tmp Energy: -1.72943316001
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -1.729433
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.34793993]
Tmp Energy: -1.72943316001
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.3479399630799884, 3.067335923325411]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [2.316105 3.94183399]
Tmp Energy: -1.73535136555
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.3479399630799884, 3.259044418533249]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 75
Function evaluations: 159
Tmp Lattice Constants: [2.31610499 3.94183401]
Tmp Energy: -1.73535136555
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.3479399630799884, 3.4507529137410877]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 66
Function evaluations: 144
Tmp Lattice Constants: [2.31610501 3.94183397]
Tmp Energy: -1.73535136554
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.3479399630799884, 3.6424614089489253]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 68
Function evaluations: 140
Tmp Lattice Constants: [2.31610501 3.94183394]
Tmp Energy: -1.73535136554
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.3479399630799884, 3.834169904156764]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 63
Function evaluations: 140
Tmp Lattice Constants: [2.31610503 3.94183389]
Tmp Energy: -1.73535136554
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.3479399630799884, 4.025878399364602]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 73
Function evaluations: 157
Tmp Lattice Constants: [2.316105 3.94183401]
Tmp Energy: -1.73535136555
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.3479399630799884, 4.217586894572441]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 72
Function evaluations: 149
Tmp Lattice Constants: [2.316105 3.94183402]
Tmp Energy: -1.73535136555
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.3479399630799884, 4.4092953897802785]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 70
Function evaluations: 151
Tmp Lattice Constants: [2.31610499 3.94183401]
Tmp Energy: -1.73535136555
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.3479399630799884, 4.601003884988116]
Optimization terminated successfully.
Current function value: -1.735351
Iterations: 78
Function evaluations: 165
Tmp Lattice Constants: [2.31610499 3.94183404]
Tmp Energy: -1.73535136554
--------
Lattice Constants: [2.316105 3.94183399]
Energy: -1.73535136555
Lattice Constants: 2.3161050026 3.94183398754
[
{
"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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"short-name" {
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]