Element = Lattice = Model = Element: Ge Lattice: hcp Model: EDIP_BelkoGusakovDorozhkin_2010_Ge__MO_129433059219_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: -8.625387 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.19392573] Tmp Energy: -8.625386715289377 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.625387 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [3.19392573] Tmp Energy: -8.625386715289375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.625387 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [3.19392573] Tmp Energy: -8.625386715289373 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.625387 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [3.19392573] Tmp Energy: -8.625386715289375 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.625387 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [3.19392573] Tmp Energy: -8.625386715289375 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1939257312566087, 4.172527102892974] Optimization terminated successfully. Current function value: -8.625387 Iterations: 79 Function evaluations: 170 Tmp Lattice Constants: [3.19390574 5.21572428] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1939257312566087, 4.433310046823784] Optimization terminated successfully. Current function value: -8.625387 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.19390574 5.21572428] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1939257312566087, 4.694092990754595] Optimization terminated successfully. Current function value: -8.625387 Iterations: 69 Function evaluations: 142 Tmp Lattice Constants: [3.19390574 5.21572428] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1939257312566087, 4.954875934685406] Optimization terminated successfully. Current function value: -8.625387 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [3.19390573 5.21572429] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1939257312566087, 5.215658878616217] Optimization terminated successfully. Current function value: -8.625387 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [3.19390574 5.21572427] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1939257312566087, 5.476441822547027] Optimization terminated successfully. Current function value: -8.625387 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.19390574 5.21572428] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1939257312566087, 5.737224766477839] Optimization terminated successfully. Current function value: -8.625387 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.19390574 5.21572429] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1939257312566087, 5.998007710408649] Optimization terminated successfully. Current function value: -8.625387 Iterations: 85 Function evaluations: 175 Tmp Lattice Constants: [3.19390574 5.21572428] Tmp Energy: -8.625386735407501 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1939257312566087, 6.258790654339459] Optimization terminated successfully. Current function value: -8.625387 Iterations: 97 Function evaluations: 199 Tmp Lattice Constants: [3.19390574 5.21572426] Tmp Energy: -8.6253867354075 -------- Lattice Constants: [3.19390574 5.21572428] Energy: -8.625386735407501 Lattice Constants: 3.1939057392055483 5.2157242842313725 [ { "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" [ "Ge" "Ge" ] } "a" { "source-value" 3.1939057392055483 "source-unit" "angstrom" } "c" { "source-value" 5.2157242842313725 "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" 8.625386735407501 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 3.1939057392055483 "source-unit" "angstrom" } "c" { "source-value" 5.2157242842313725 "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" } } ]