Imported bulk from ase.lattice Element = Lattice = Model = Element: C 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) Creating new atoms: (4, 2, 3) Optimization terminated successfully. Current function value: -2.616923 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 2.38498751] Tmp Energy: -2.61692279722 -------- Simplex Searching start from: cutoff * 0.45 Simplex Searching Start From: [1.8] Optimization terminated successfully. Current function value: -2.616923 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.38498751] Tmp Energy: -2.61692279722 -------- Simplex Searching start from: cutoff * 0.5 Simplex Searching Start From: [2.0] Optimization terminated successfully. Current function value: -2.616923 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.3849875] Tmp Energy: -2.61692279722 -------- Simplex Searching start from: cutoff * 0.55 Simplex Searching Start From: [2.2000000000000002] Optimization terminated successfully. Current function value: -2.616923 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.3849875] Tmp Energy: -2.61692279722 -------- Simplex Searching start from: cutoff * 0.6 Simplex Searching Start From: [2.3999999999999999] Optimization terminated successfully. Current function value: -2.616923 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.38498751] Tmp Energy: -2.61692279722 -------- Relaxation With c/a Ratio Relaxed Simplex Searching start from c/a ratio: 1.633 * 0.8 Simplex Searching Start From: [2.3849875068664583, 3.1157346318588877] Creating new atoms: (3, 2, 3) Creating new atoms: (3, 2, 4) Optimization terminated successfully. Current function value: -4.049718 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [ 2.8117561 2.56621548] Tmp Energy: -4.04971756877 -------- Simplex Searching start from c/a ratio: 1.633 * 0.85 Simplex Searching Start From: [2.3849875068664583, 3.310468046350068] Optimization terminated successfully. Current function value: -4.049718 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [ 2.81175609 2.56621551] Tmp Energy: -4.04971756877 -------- Simplex Searching start from c/a ratio: 1.633 * 0.9 Simplex Searching Start From: [2.3849875068664583, 3.5052014608412483] Creating new atoms: (3, 2, 5) Creating new atoms: (4, 2, 4) Optimization terminated successfully. Current function value: -4.049718 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [ 2.81175611 2.56621548] Tmp Energy: -4.04971756877 -------- Simplex Searching start from c/a ratio: 1.633 * 0.95 Simplex Searching Start From: [2.3849875068664583, 3.6999348753324286] Optimization terminated successfully. Current function value: -4.049718 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [ 2.8117561 2.56621548] Tmp Energy: -4.04971756877 -------- Simplex Searching start from c/a ratio: 1.633 * 1.0 Simplex Searching Start From: [2.3849875068664583, 3.8946682898236094] Creating new atoms: (4, 3, 2) Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.23350358 5.07762402] Tmp Energy: -2.83756686718 -------- Simplex Searching start from c/a ratio: 1.633 * 1.05 Simplex Searching Start From: [2.3849875068664583, 4.0894017043147901] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.23351372 5.07753001] Tmp Energy: -2.83756781036 -------- Simplex Searching start from c/a ratio: 1.633 * 1.1 Simplex Searching Start From: [2.3849875068664583, 4.2841351188059704] Optimization terminated successfully. Current function value: -2.837568 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [ 2.23350564 5.07764465] Tmp Energy: -2.83756781349 -------- Simplex Searching start from c/a ratio: 1.633 * 1.15 Simplex Searching Start From: [2.3849875068664583, 4.4788685332971507] Optimization terminated successfully. Current function value: -2.837568 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [ 2.23350564 5.07764459] Tmp Energy: -2.83756781349 -------- Simplex Searching start from c/a ratio: 1.633 * 1.2 Simplex Searching Start From: [2.3849875068664583, 4.673601947788331] Warning: Maximum number of function evaluations has been exceeded. Tmp Lattice Constants: [ 2.23350564 5.07764461] Tmp Energy: -2.83756781349 -------- Lattice Constants: [ 2.8117561 2.56621548] Energy: -4.04971756877 Lattice Constants: 2.81175610364 2.56621548281 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.8117561036399015 "source-unit" "angstrom" } "c" { "source-value" 2.5662154828072534 "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" 4.0497175687729641 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.8117561036399015 "source-unit" "angstrom" } "c" { "source-value" 2.5662154828072534 "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 C 1 C 1 C 1 C 1 C 1 C 1 C 1 C 1 C 1 C 1 C 1 C