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" { "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" [ "H" "H" ] } "a" { "source-value" 2.3161050026041456 "source-unit" "angstrom" } "c" { "source-value" 3.9418339875366675 "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" 1.7353513655450028 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 2.3161050026041456 "source-unit" "angstrom" } "c" { "source-value" 3.9418339875366675 "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" } } ]