Element = Lattice = Model = Element: Cu Lattice: hcp Model: Sim_LAMMPS_ADP_PunDarlingKecskes_2015_CuTa__SM_399364650444_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: -3.532151 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55382577] Tmp Energy: -3.5321509892653196 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.532151 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.55382575] Tmp Energy: -3.5321509892653253 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.532151 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55382574] Tmp Energy: -3.532150989265333 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55382577] Tmp Energy: -3.5321509892653276 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.532151 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.55382578] Tmp Energy: -3.5321509892653338 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5538257794454684, 3.3363040275236964] Optimization terminated successfully. Current function value: -3.532178 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5561015 4.16237823] Tmp Energy: -3.532178178104512 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5538257794454684, 3.544823029243927] Optimization terminated successfully. Current function value: -3.532178 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.55610151 4.16237815] Tmp Energy: -3.532178178104514 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5538257794454684, 3.7533420309641583] Optimization terminated successfully. Current function value: -3.532178 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.5561015 4.16237817] Tmp Energy: -3.5321781781045143 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5538257794454684, 3.961861032684389] Optimization terminated successfully. Current function value: -3.532178 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.55610151 4.16237809] Tmp Energy: -3.532178178104513 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5538257794454684, 4.17038003440462] Optimization terminated successfully. Current function value: -3.532178 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.55610151 4.16237819] Tmp Energy: -3.532178178104513 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5538257794454684, 4.378899036124851] Optimization terminated successfully. Current function value: -3.532178 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.55610149 4.16237815] Tmp Energy: -3.5321781781045125 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5538257794454684, 4.587418037845083] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55610151 4.16237811] Tmp Energy: -3.532178178104515 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5538257794454684, 4.795937039565313] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.55610149 4.16237816] Tmp Energy: -3.5321781781045125 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5538257794454684, 5.004456041285544] Optimization terminated successfully. Current function value: -3.532178 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.5561015 4.16237817] Tmp Energy: -3.532178178104514 -------- Lattice Constants: [2.55610151 4.16237811] Energy: -3.532178178104515 Lattice Constants: 2.556101508400005 4.162378114113444 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.556101508400005 "source-unit" "angstrom" } "c" { "source-value" 4.162378114113444 "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" 3.532178178104515 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.556101508400005 "source-unit" "angstrom" } "c" { "source-value" 4.162378114113444 "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" } } ]