Imported bulk from ase.lattice Element = Lattice = Model = Element: Cr Lattice: hcp Model: MEAM_2NN_Fe_to_Ga__MO_145522277939_001 Model Cutoff: 3.6 NBC Name: MI_OPBC_F Relaxation With c/a Ratio Fixed Simplex Searching start from: cutoff * 0.4 Simplex Searching Start From: [1.4400000000000002] Creating new atoms: (5, 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: -4.005887 Iterations: 43 Function evaluations: 96 Tmp Lattice Constants: [ 2.5880062] Tmp Energy: -4.0058868864 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.6200000000000001] Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -4.005887 Iterations: 43 Function evaluations: 100 Tmp Lattice Constants: [ 2.58800622] Tmp Energy: -4.0058868864 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [1.8] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.58800541] Tmp Energy: -4.0058868864 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [1.9800000000000002] Optimization terminated successfully. Current function value: -4.005887 Iterations: 36 Function evaluations: 74 Tmp Lattice Constants: [ 2.58800623] Tmp Energy: -4.00588688279 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.1600000000000001] Optimization terminated successfully. Current function value: -4.005887 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 2.58800624] Tmp Energy: -4.00588688279 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.5880062208175669, 3.3809571691475662] Creating new atoms: (3, 2, 3) Optimization terminated successfully. Current function value: -4.006966 Iterations: 82 Function evaluations: 185 Tmp Lattice Constants: [ 2.60500344 4.1735854 ] Tmp Energy: -4.00696633924 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.5880062208175669, 3.5922669922192889] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.60499891 4.17352796] Tmp Energy: -4.00696633647 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.5880062208175669, 3.8035768152910121] Optimization terminated successfully. Current function value: -4.006966 Iterations: 110 Function evaluations: 246 Tmp Lattice Constants: [ 2.60500364 4.17358515] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.5880062208175669, 4.0148866383627348] Optimization terminated successfully. Current function value: -4.006966 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [ 2.60500362 4.17358524] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.5880062208175669, 4.2261964614344576] Optimization terminated successfully. Current function value: -4.006966 Iterations: 103 Function evaluations: 211 Tmp Lattice Constants: [ 2.6050036 4.17358523] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.5880062208175669, 4.4375062845061803] Optimization terminated successfully. Current function value: -4.006966 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 2.60500362 4.17358523] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.5880062208175669, 4.648816107577904] Optimization terminated successfully. Current function value: -4.006966 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.60500361 4.17358524] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.5880062208175669, 4.8601259306496258] Optimization terminated successfully. Current function value: -4.006966 Iterations: 79 Function evaluations: 170 Tmp Lattice Constants: [ 2.60500362 4.17358524] Tmp Energy: -4.00696633925 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.5880062208175669, 5.0714357537213486] Optimization terminated successfully. Current function value: -4.006966 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [ 2.60500359 4.17358523] Tmp Energy: -4.00696633925 -------- Lattice Constants: [ 2.60500359 4.17358523] Energy: -4.00696633925 Lattice Constants: 2.60500359375 4.17358522673 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.6050035937504799 "source-unit" "angstrom" } "c" { "source-value" 4.1735852267282052 "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" 4.0069663392450954 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.6050035937504799 "source-unit" "angstrom" } "c" { "source-value" 4.1735852267282052 "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 Cr 1 Cr 1 Cr 1 Cr 1 Cr 1 Cr 1 Cr 1 Cr