Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_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: -4.004440 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.58497987] Tmp Energy: -4.004439902274573 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.004440 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.58497988] Tmp Energy: -4.004439902274557 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.004440 Iterations: 32 Function evaluations: 75 Tmp Lattice Constants: [2.58498001] Tmp Energy: -4.004439902274519 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.004440 Iterations: 33 Function evaluations: 74 Tmp Lattice Constants: [2.58497988] Tmp Energy: -4.004439902274571 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.004440 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58497987] Tmp Energy: -4.004439902274575 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.58497986793518, 3.3770035582977265] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.62063651 4.14528032] Tmp Energy: -4.0049270295358275 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.58497986793518, 3.588066280691334] Optimization terminated successfully. Current function value: -4.004927 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.62063646 4.14528032] Tmp Energy: -4.004927029535825 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.58497986793518, 3.7991290030849423] Optimization terminated successfully. Current function value: -4.004927 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.62063654 4.14528033] Tmp Energy: -4.0049270295358275 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.58497986793518, 4.01019172547855] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.62063651 4.14528036] Tmp Energy: -4.0049270295358275 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.58497986793518, 4.221254447872158] Optimization terminated successfully. Current function value: -4.004927 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.62063647 4.14528045] Tmp Energy: -4.004927029535827 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.58497986793518, 4.432317170265766] Optimization terminated successfully. Current function value: -4.004927 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.62063651 4.14528028] Tmp Energy: -4.004927029535827 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.58497986793518, 4.643379892659374] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.62063644 4.1452805 ] Tmp Energy: -4.004927029535827 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.58497986793518, 4.854442615052982] Optimization terminated successfully. Current function value: -4.004927 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.62063649 4.14528039] Tmp Energy: -4.00492702953583 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.58497986793518, 5.06550533744659] Optimization terminated successfully. Current function value: -4.004927 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.62063648 4.1452804 ] Tmp Energy: -4.004927029535829 -------- Lattice Constants: [2.62063649 4.14528039] Energy: -4.00492702953583 Lattice Constants: 2.6206364873980736 4.145280392946363 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364873980736 "source-unit" "angstrom" } "c" { "source-value" 4.145280392946363 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 4.00492702953583 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206364873980736 "source-unit" "angstrom" } "c" { "source-value" 4.145280392946363 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]