Element = Lattice = Model = Element: Ge Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -22.497342 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.33417049] Tmp Energy: -22.4973420182199 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.497342 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.33417046] Tmp Energy: -22.497342018219808 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.497342 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.33417048] Tmp Energy: -22.49734201821988 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.497342 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.33417045] Tmp Energy: -22.497342018219882 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.497342 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.33417044] Tmp Energy: -22.497342018219832 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3341704851016427, 3.049347552620645] Optimization terminated successfully. Current function value: -22.497342 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.33415496 3.81173512] Tmp Energy: -22.497342056975338 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3341704851016427, 3.2399317746594347] Optimization terminated successfully. Current function value: -22.497342 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.33415497 3.81173508] Tmp Energy: -22.49734205697534 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3341704851016427, 3.430515996698225] Optimization terminated successfully. Current function value: -22.497342 Iterations: 72 Function evaluations: 149 Tmp Lattice Constants: [2.33415495 3.81173509] Tmp Energy: -22.497342056975388 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3341704851016427, 3.6211002187370154] Optimization terminated successfully. Current function value: -22.497342 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.33415495 3.81173513] Tmp Energy: -22.497342056975395 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3341704851016427, 3.8116844407758057] Optimization terminated successfully. Current function value: -22.497342 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.33415493 3.8117351 ] Tmp Energy: -22.497342056975278 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3341704851016427, 4.002268662814596] Optimization terminated successfully. Current function value: -22.497342 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.33415495 3.81173506] Tmp Energy: -22.497342056975388 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3341704851016427, 4.192852884853386] Optimization terminated successfully. Current function value: -22.497342 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.33415493 3.81173513] Tmp Energy: -22.497342056975377 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3341704851016427, 4.383437106892176] Optimization terminated successfully. Current function value: -22.497342 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.33415495 3.81173516] Tmp Energy: -22.497342056975324 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3341704851016427, 4.574021328930967] Optimization terminated successfully. Current function value: -22.497342 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.33415498 3.81173511] Tmp Energy: -22.4973420569753 -------- Lattice Constants: [2.33415495 3.81173513] Energy: -22.497342056975395 Lattice Constants: 2.334154954190405 3.811735127470231 [ { "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" 2.334154954190405 "source-unit" "angstrom" } "c" { "source-value" 3.811735127470231 "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" 22.497342056975395 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 2.334154954190405 "source-unit" "angstrom" } "c" { "source-value" 3.811735127470231 "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" } } ]