Element = Lattice = Model = Element: Na Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Na__MO_636041334617_001 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: -1.097974 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 3.85727502] Tmp Energy: -1.09797380991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.097974 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [ 3.85727498] Tmp Energy: -1.09797380991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.097974 Iterations: 39 Function evaluations: 88 Tmp Lattice Constants: [ 3.85727487] Tmp Energy: -1.09797380991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.097974 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 3.85727496] Tmp Energy: -1.09797380991 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.097974 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 3.85727498] Tmp Energy: -1.09797380991 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8572749610990331, 5.0391229078967816] Optimization terminated successfully. Current function value: -1.098927 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 3.81944849 6.42000788] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8572749610990331, 5.3540680896403297] Optimization terminated successfully. Current function value: -1.098927 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [ 3.8194485 6.42000797] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8572749610990331, 5.6690132713838786] Optimization terminated successfully. Current function value: -1.098927 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [ 3.81944846 6.42000824] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8572749610990331, 5.9839584531274275] Optimization terminated successfully. Current function value: -1.098927 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [ 3.81944841 6.42000804] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8572749610990331, 6.2989036348709764] Optimization terminated successfully. Current function value: -1.098927 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [ 3.81944843 6.42000782] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8572749610990331, 6.6138488166145253] Optimization terminated successfully. Current function value: -1.098927 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 3.81944848 6.42000784] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8572749610990331, 6.9287939983580742] Optimization terminated successfully. Current function value: -1.098927 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 3.81944847 6.42000789] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8572749610990331, 7.2437391801016222] Optimization terminated successfully. Current function value: -1.098927 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 3.81944849 6.42000788] Tmp Energy: -1.09892694504 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8572749610990331, 7.5586843618451711] Optimization terminated successfully. Current function value: -1.098927 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [ 3.81944842 6.42000796] Tmp Energy: -1.09892694504 -------- Lattice Constants: [ 3.81944842 6.42000796] Energy: -1.09892694504 Lattice Constants: 3.81944841952 6.42000795736 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.8194484195174008 "source-unit" "angstrom" } "c" { "source-value" 6.4200079573585143 "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" 1.0989269450350969 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.8194484195174008 "source-unit" "angstrom" } "c" { "source-value" 6.4200079573585143 "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" } } ]