Imported bulk from ase.lattice Element = Lattice = Model = Element: Mn Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 4.0 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.6000000000000001] Creating new atoms: (6, 3, 4) Creating new atoms: (5, 3, 3) Creating new atoms: (4, 3, 3) Creating new atoms: (4, 2, 2) Creating new atoms: (3, 2, 2) Optimization terminated successfully. Current function value: -2.874482 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.60915495] Tmp Energy: -2.87448209257 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.8] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -2.874482 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [ 2.60915495] Tmp Energy: -2.87448209257 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.0] Optimization terminated successfully. Current function value: -2.874482 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.60915496] Tmp Energy: -2.87448209257 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.2000000000000002] Optimization terminated successfully. Current function value: -2.874482 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.60915495] Tmp Energy: -2.87448209257 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.3999999999999999] Optimization terminated successfully. Current function value: -2.874482 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.60915495] Tmp Energy: -2.87448209257 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.6091549468040469, 3.4085857490818676] Creating new atoms: (3, 2, 3) Optimization terminated successfully. Current function value: -2.874916 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.59916023 4.29428575] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.6091549468040469, 3.6216223583994842] Optimization terminated successfully. Current function value: -2.874916 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.59916023 4.29428577] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.6091549468040469, 3.8346589677171012] Optimization terminated successfully. Current function value: -2.874916 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [ 2.59916023 4.29428578] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.6091549468040469, 4.0476955770347178] Optimization terminated successfully. Current function value: -2.874916 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [ 2.59916024 4.29428574] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.6091549468040469, 4.2607321863523344] Optimization terminated successfully. Current function value: -2.874916 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [ 2.59916023 4.29428577] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.6091549468040469, 4.473768795669951] Optimization terminated successfully. Current function value: -2.874916 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [ 2.59916022 4.29428581] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.6091549468040469, 4.6868054049875685] Optimization terminated successfully. Current function value: -2.874916 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.59916023 4.2942858 ] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.6091549468040469, 4.8998420143051842] Optimization terminated successfully. Current function value: -2.874916 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [ 2.59916023 4.29428576] Tmp Energy: -2.87491614614 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.6091549468040469, 5.1128786236228008] Optimization terminated successfully. Current function value: -2.874916 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.59916022 4.29428582] Tmp Energy: -2.87491614614 -------- Lattice Constants: [ 2.59916023 4.29428577] Energy: -2.87491614614 Lattice Constants: 2.59916023321 4.29428576739 [ { "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" [ "Mn" "Mn" ] } "a" { "source-value" 2.5991602332117201 "source-unit" "angstrom" } "c" { "source-value" 4.294285767385503 "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" 2.8749161461383692 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mn" "Mn" ] } "a" { "source-value" 2.5991602332117201 "source-unit" "angstrom" } "c" { "source-value" 4.294285767385503 "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" } } ] 1 Mn 1 Mn 1 Mn 1 Mn 1 Mn 1 Mn 1 Mn 1 Mn