Element = Lattice = Model = Element: W
Lattice: hcp
Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_W__MO_390128289865_001
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: -8.563184
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [ 2.82513393]
Tmp Energy: -8.56318403374
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -8.563184
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [ 2.82513392]
Tmp Energy: -8.56318403374
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -8.563184
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [ 2.82513394]
Tmp Energy: -8.56318403374
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -8.563184
Iterations: 32
Function evaluations: 68
Tmp Lattice Constants: [ 2.82513391]
Tmp Energy: -8.56318403374
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -8.563184
Iterations: 33
Function evaluations: 72
Tmp Lattice Constants: [ 2.82513395]
Tmp Energy: -8.56318403374
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8251339185982935, 3.6907394963175286]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 73
Function evaluations: 156
Tmp Lattice Constants: [ 2.7905867 4.7210625]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8251339185982935, 3.921410714837374]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 79
Function evaluations: 159
Tmp Lattice Constants: [ 2.7905867 4.72106252]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8251339185982935, 4.1520819333572199]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [ 2.79058669 4.72106253]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8251339185982935, 4.3827531518770648]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 73
Function evaluations: 152
Tmp Lattice Constants: [ 2.79058671 4.7210625 ]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8251339185982935, 4.6134243703969107]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 59
Function evaluations: 135
Tmp Lattice Constants: [ 2.7905867 4.72106249]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8251339185982935, 4.8440955889167565]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 68
Function evaluations: 148
Tmp Lattice Constants: [ 2.7905867 4.72106251]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8251339185982935, 5.0747668074366024]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 69
Function evaluations: 147
Tmp Lattice Constants: [ 2.79058671 4.72106256]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8251339185982935, 5.3054380259564464]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 76
Function evaluations: 158
Tmp Lattice Constants: [ 2.7905867 4.72106251]
Tmp Energy: -8.59147656737
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8251339185982935, 5.5361092444762923]
Optimization terminated successfully.
Current function value: -8.591477
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [ 2.79058672 4.72106256]
Tmp Energy: -8.59147656737
--------
Lattice Constants: [ 2.79058669 4.72106253]
Energy: -8.59147656737
Lattice Constants: 2.79058669085 4.72106252952
[
{
"property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt"
"instance-id" 1
"cauchy-stress" {
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{
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"instance-id" 2
"cohesive-free-energy" {
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