Element = Lattice = Model = Element: Mo Lattice: hcp Model: Sim_LAMMPS_ADP_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_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: -6.586764 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.83820562] Tmp Energy: -6.586763551809789 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.586764 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.83820586] Tmp Energy: -6.58676355180998 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.586764 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.8382057] Tmp Energy: -6.586763551810188 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.586764 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.83820566] Tmp Energy: -6.586763551810011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.586764 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.83820554] Tmp Energy: -6.586763551810037 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8382056953851134, 3.707816394002471] Optimization terminated successfully. Current function value: -6.601784 Iterations: 83 Function evaluations: 168 Tmp Lattice Constants: [2.96380997 4.46019392] Tmp Energy: -6.601784105497714 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8382056953851134, 3.9395549186276253] Optimization terminated successfully. Current function value: -6.601784 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.96380998 4.46019394] Tmp Energy: -6.601784105497713 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8382056953851134, 4.17129344325278] Optimization terminated successfully. Current function value: -6.601784 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.96380993 4.46019387] Tmp Energy: -6.601784105497715 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8382056953851134, 4.403031967877934] Optimization terminated successfully. Current function value: -6.601784 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.96380992 4.46019393] Tmp Energy: -6.601784105497714 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8382056953851134, 4.634770492503089] Optimization terminated successfully. Current function value: -6.601784 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.96380995 4.46019394] Tmp Energy: -6.601784105497713 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8382056953851134, 4.8665090171282435] Optimization terminated successfully. Current function value: -6.601784 Iterations: 67 Function evaluations: 151 Tmp Lattice Constants: [2.96380995 4.46019395] Tmp Energy: -6.601784105497714 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8382056953851134, 5.0982475417533974] Optimization terminated successfully. Current function value: -6.601784 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.96380994 4.46019393] Tmp Energy: -6.601784105497711 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8382056953851134, 5.329986066378551] Optimization terminated successfully. Current function value: -6.601784 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.96381 4.46019386] Tmp Energy: -6.601784105497712 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8382056953851134, 5.561724591003706] Optimization terminated successfully. Current function value: -6.601784 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.96380993 4.46019393] Tmp Energy: -6.601784105497715 -------- Lattice Constants: [2.96380993 4.46019387] Energy: -6.601784105497715 Lattice Constants: 2.963809929121701 4.460193870364623 [ { "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" [ "Mo" "Mo" ] } "a" { "source-value" 2.963809929121701 "source-unit" "angstrom" } "c" { "source-value" 4.460193870364623 "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" 6.601784105497715 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mo" "Mo" ] } "a" { "source-value" 2.963809929121701 "source-unit" "angstrom" } "c" { "source-value" 4.460193870364623 "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" } } ]