Element = Lattice = Model = Element: Ru Lattice: hcp Model: EAM_Dynamo_Fortini_Mendelev_Ru__MO_114077951467_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: -6.726911 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.65933985] Tmp Energy: -6.72691068616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.726911 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.65933985] Tmp Energy: -6.72691068616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.726911 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.65933985] Tmp Energy: -6.72691068616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.726911 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.65933984] Tmp Energy: -6.72691068616 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.726911 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.65933983] Tmp Energy: -6.72691068616 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.659339841082692, 3.474147020430241] Optimization terminated successfully. Current function value: -6.735471 Iterations: 82 Function evaluations: 164 Tmp Lattice Constants: [2.6850716 4.26089553] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.659339841082692, 3.6912812092071308] Optimization terminated successfully. Current function value: -6.735471 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.6850716 4.26089553] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.659339841082692, 3.908415397984021] Optimization terminated successfully. Current function value: -6.735471 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.68507162 4.26089549] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.659339841082692, 4.125549586760911] Optimization terminated successfully. Current function value: -6.735471 Iterations: 66 Function evaluations: 138 Tmp Lattice Constants: [2.68507162 4.26089548] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.659339841082692, 4.342683775537801] Optimization terminated successfully. Current function value: -6.735471 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.68507158 4.26089559] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.659339841082692, 4.559817964314691] Optimization terminated successfully. Current function value: -6.735471 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.68507157 4.26089559] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.659339841082692, 4.776952153091582] Optimization terminated successfully. Current function value: -6.735471 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.6850716 4.26089552] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.659339841082692, 4.994086341868471] Optimization terminated successfully. Current function value: -6.735471 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [2.68507158 4.2608956 ] Tmp Energy: -6.7354711 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.659339841082692, 5.211220530645361] Optimization terminated successfully. Current function value: -6.735471 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [2.68507159 4.26089556] Tmp Energy: -6.7354711 -------- Lattice Constants: [2.6850716 4.26089553] Energy: -6.7354711 Lattice Constants: 2.68507159869 4.26089553482 [ { "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" [ "Ru" "Ru" ] } "a" { "source-value" 2.6850715986880394 "source-unit" "angstrom" } "c" { "source-value" 4.260895534815555 "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" 6.735471099999653 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ru" "Ru" ] } "a" { "source-value" 2.6850715986880394 "source-unit" "angstrom" } "c" { "source-value" 4.260895534815555 "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" } } ]