Element = Lattice = Model = Element: Os
Lattice: hcp
Model: LennardJones612_UniversalShifted__MO_959249795837_002
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: -32.901533
Iterations: 35
Function evaluations: 73
Tmp Lattice Constants: [2.84393591]
Tmp Energy: -32.9015325497
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.25]
Optimization terminated successfully.
Current function value: -32.901533
Iterations: 35
Function evaluations: 75
Tmp Lattice Constants: [2.84393589]
Tmp Energy: -32.9015325497
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.5]
Optimization terminated successfully.
Current function value: -32.901533
Iterations: 35
Function evaluations: 76
Tmp Lattice Constants: [2.84393592]
Tmp Energy: -32.9015325497
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [2.75]
Optimization terminated successfully.
Current function value: -32.901533
Iterations: 33
Function evaluations: 71
Tmp Lattice Constants: [2.8439359]
Tmp Energy: -32.9015325497
--------
Simplex search starting from: 5.0 * 0
Simplex search starting from: [3.0]
Optimization terminated successfully.
Current function value: -32.901533
Iterations: 33
Function evaluations: 69
Tmp Lattice Constants: [2.8439359]
Tmp Energy: -32.9015325497
--------
Relaxation with c/a ratio relaxed
Simplex search starting from c/a ratio: 1.633 * 0.8
Simplex search starting from: [2.8439359217882156, 3.7153023304281905]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 68
Function evaluations: 150
Tmp Lattice Constants: [2.78725265 4.79399766]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 0.85
Simplex search starting from: [2.8439359217882156, 3.947508726079952]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [2.78725268 4.79399766]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 0.9
Simplex search starting from: [2.8439359217882156, 4.179715121731714]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 74
Function evaluations: 155
Tmp Lattice Constants: [2.78725265 4.79399767]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 0.95
Simplex search starting from: [2.8439359217882156, 4.411921517383476]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 68
Function evaluations: 146
Tmp Lattice Constants: [2.78725266 4.79399766]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 1.0
Simplex search starting from: [2.8439359217882156, 4.644127913035238]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 73
Function evaluations: 155
Tmp Lattice Constants: [2.78725264 4.79399766]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 1.05
Simplex search starting from: [2.8439359217882156, 4.8763343086869995]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 69
Function evaluations: 149
Tmp Lattice Constants: [2.78725266 4.79399759]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 1.1
Simplex search starting from: [2.8439359217882156, 5.108540704338762]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 72
Function evaluations: 151
Tmp Lattice Constants: [2.78725264 4.79399761]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 1.15
Simplex search starting from: [2.8439359217882156, 5.340747099990523]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 75
Function evaluations: 155
Tmp Lattice Constants: [2.78725266 4.79399757]
Tmp Energy: -33.4280995495
--------
Simplex search starting from c/a ratio: 1.633 * 1.2
Simplex search starting from: [2.8439359217882156, 5.5729534956422855]
Optimization terminated successfully.
Current function value: -33.428100
Iterations: 72
Function evaluations: 153
Tmp Lattice Constants: [2.78725266 4.79399766]
Tmp Energy: -33.4280995495
--------
Lattice Constants: [2.78725266 4.79399757]
Energy: -33.4280995495
Lattice Constants: 2.7872526617 4.79399757492
[
{
"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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]