Element = Lattice = Model = Element: Cu
Lattice: hcp
Model: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_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: -3.532151
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.55382577]
Tmp Energy: -3.5321509892653196
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -3.532151
Iterations: 36
Function evaluations: 77
Tmp Lattice Constants: [2.55382575]
Tmp Energy: -3.5321509892653253
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -3.532151
Iterations: 32
Function evaluations: 71
Tmp Lattice Constants: [2.55382574]
Tmp Energy: -3.532150989265333
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -3.532151
Iterations: 34
Function evaluations: 73
Tmp Lattice Constants: [2.55382577]
Tmp Energy: -3.5321509892653276
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -3.532151
Iterations: 35
Function evaluations: 74
Tmp Lattice Constants: [2.55382578]
Tmp Energy: -3.5321509892653338
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.5538257794454684, 3.3363040275236964]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 70
Function evaluations: 152
Tmp Lattice Constants: [2.5561015 4.16237823]
Tmp Energy: -3.532178178104512
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.5538257794454684, 3.544823029243927]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 66
Function evaluations: 145
Tmp Lattice Constants: [2.55610151 4.16237815]
Tmp Energy: -3.532178178104514
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.5538257794454684, 3.7533420309641583]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 66
Function evaluations: 147
Tmp Lattice Constants: [2.5561015 4.16237817]
Tmp Energy: -3.5321781781045143
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.5538257794454684, 3.961861032684389]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 70
Function evaluations: 149
Tmp Lattice Constants: [2.55610151 4.16237809]
Tmp Energy: -3.532178178104513
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.5538257794454684, 4.17038003440462]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 63
Function evaluations: 136
Tmp Lattice Constants: [2.55610151 4.16237819]
Tmp Energy: -3.532178178104513
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.5538257794454684, 4.378899036124851]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 67
Function evaluations: 146
Tmp Lattice Constants: [2.55610149 4.16237815]
Tmp Energy: -3.5321781781045125
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.5538257794454684, 4.587418037845083]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 72
Function evaluations: 154
Tmp Lattice Constants: [2.55610151 4.16237811]
Tmp Energy: -3.532178178104515
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.5538257794454684, 4.795937039565313]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 72
Function evaluations: 147
Tmp Lattice Constants: [2.55610149 4.16237816]
Tmp Energy: -3.5321781781045125
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.5538257794454684, 5.004456041285544]
Optimization terminated successfully.
Current function value: -3.532178
Iterations: 71
Function evaluations: 153
Tmp Lattice Constants: [2.5561015 4.16237817]
Tmp Energy: -3.532178178104514
--------
Lattice Constants: [2.55610151 4.16237811]
Energy: -3.532178178104515
Lattice Constants: 2.556101508400005 4.162378114113444
[
{
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"instance-id" 1
"cauchy-stress" {
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{
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"cohesive-free-energy" {
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