Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cd hcp EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 [3.0905451418478287, 5.516245322435866] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.45272571 0. 0. ] [-7.72636285 13.38245302 0. ] [ 0. 0. 27.58122661]] Unrelaxed Cell Vector: [15.452725709239143, -7.7263628546195715, 13.382453021914005, 0.0, 0.0, 27.58122661217933] Unrelaxed Cell Energy: -189.00832407922482 Energy of Unrelaxed Cell With Vacancy: -189.00832407922482 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:26:59 -187.837649* 0.2162 FIRE: 1 13:26:59 -187.841559* 0.2110 FIRE: 2 13:26:59 -187.849028* 0.2008 FIRE: 3 13:26:59 -187.859394* 0.1859 FIRE: 4 13:26:59 -187.871765* 0.1666 FIRE: 5 13:26:59 -187.885118* 0.1437 FIRE: 6 13:26:59 -187.898419* 0.1177 FIRE: 7 13:26:59 -187.910738* 0.0896 FIRE: 8 13:26:59 -187.922340* 0.0632 FIRE: 9 13:26:59 -187.932014* 0.0511 FIRE: 10 13:26:59 -187.938734* 0.0389 FIRE: 11 13:26:59 -187.942123* 0.0512 FIRE: 12 13:26:59 -187.942656* 0.0784 FIRE: 13 13:26:59 -187.943011* 0.0770 FIRE: 14 13:26:59 -187.943697* 0.0742 FIRE: 15 13:26:59 -187.944670* 0.0702 FIRE: 16 13:26:59 -187.945867* 0.0649 FIRE: 17 13:26:59 -187.947214* 0.0585 FIRE: 18 13:26:59 -187.948632* 0.0512 FIRE: 19 13:26:59 -187.950043* 0.0432 FIRE: 20 13:26:59 -187.951513* 0.0337 FIRE: 21 13:26:59 -187.952951* 0.0285 FIRE: 22 13:26:59 -187.954264* 0.0261 FIRE: 23 13:26:59 -187.955410* 0.0234 FIRE: 24 13:26:59 -187.956446* 0.0244 FIRE: 25 13:26:59 -187.957540* 0.0263 FIRE: 26 13:26:59 -187.958911* 0.0271 FIRE: 27 13:26:59 -187.960714* 0.0263 FIRE: 28 13:26:59 -187.962927* 0.0238 FIRE: 29 13:26:59 -187.965306* 0.0189 FIRE: 30 13:26:59 -187.967500* 0.0132 FIRE: 31 13:26:59 -187.969357* 0.0146 FIRE: 32 13:26:59 -187.971011* 0.0183 FIRE: 33 13:26:59 -187.972506* 0.0160 FIRE: 34 13:26:59 -187.973514* 0.0139 FIRE: 35 13:26:59 -187.973899* 0.0139 FIRE: 36 13:26:59 -187.974059* 0.0124 FIRE: 37 13:26:59 -187.974320* 0.0095 FIRE: 38 13:26:59 -187.974594* 0.0073 FIRE: 39 13:26:59 -187.974799* 0.0067 FIRE: 40 13:26:59 -187.974902* 0.0059 FIRE: 41 13:26:59 -187.974935* 0.0063 FIRE: 42 13:26:59 -187.974943* 0.0061 FIRE: 43 13:26:59 -187.974960* 0.0058 FIRE: 44 13:26:59 -187.974982* 0.0053 FIRE: 45 13:26:59 -187.975009* 0.0047 FIRE: 46 13:26:59 -187.975038* 0.0040 FIRE: 47 13:26:59 -187.975066* 0.0036 FIRE: 48 13:26:59 -187.975092* 0.0033 FIRE: 49 13:26:59 -187.975116* 0.0031 FIRE: 50 13:26:59 -187.975138* 0.0029 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.270496 Iterations: 241 Function evaluations: 493 Current VFE: 0.27049570161588576 Energy of Supercell: -189.00832407922482 Unrelaxed Cell Volume: 5703.6701240672455 Current Relaxed Cell Volume: 5680.832191207211 Current Relaxation Volume: 22.837932860034925 Current Cell: [[ 1.54588361e+01 0.00000000e+00 0.00000000e+00] [-7.72941820e+00 1.33877444e+01 0.00000000e+00] [ 1.10881464e-04 -1.73373009e-05 2.74490776e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:03 -187.981795* 0.0073 FIRE: 1 13:27:03 -187.981800* 0.0071 FIRE: 2 13:27:03 -187.981809* 0.0066 FIRE: 3 13:27:03 -187.981821* 0.0058 FIRE: 4 13:27:03 -187.981835* 0.0049 FIRE: 5 13:27:03 -187.981849* 0.0040 FIRE: 6 13:27:03 -187.981864* 0.0036 FIRE: 7 13:27:03 -187.981877* 0.0037 FIRE: 8 13:27:03 -187.981890* 0.0037 FIRE: 9 13:27:03 -187.981904* 0.0037 FIRE: 10 13:27:03 -187.981918* 0.0036 FIRE: 11 13:27:03 -187.981935* 0.0033 FIRE: 12 13:27:03 -187.981954* 0.0028 FIRE: 13 13:27:03 -187.981973* 0.0021 FIRE: 14 13:27:03 -187.981988* 0.0013 FIRE: 15 13:27:03 -187.981997* 0.0016 FIRE: 16 13:27:03 -187.982001* 0.0019 FIRE: 17 13:27:03 -187.982002* 0.0012 FIRE: 18 13:27:03 -187.982003* 0.0011 FIRE: 19 13:27:03 -187.982004* 0.0011 FIRE: 20 13:27:03 -187.982005* 0.0011 FIRE: 21 13:27:03 -187.982006* 0.0010 FIRE: 22 13:27:03 -187.982007* 0.0010 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.270282 Iterations: 188 Function evaluations: 399 Current VFE: 0.2702818910902067 Energy of Supercell: -189.00832407922482 Unrelaxed Cell Volume: 5703.6701240672455 Current Relaxed Cell Volume: 5680.602384547873 Current Relaxation Volume: 23.06773951937248 Current Cell: [[ 1.54591308e+01 0.00000000e+00 0.00000000e+00] [-7.72956506e+00 1.33880003e+01 0.00000000e+00] [ 1.10658483e-04 -1.77183153e-05 2.74469193e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:06 -187.982009* 0.0010 FIRE: 1 13:27:06 -187.982009* 0.0010 FIRE: 2 13:27:06 -187.982009* 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.270282 Iterations: 210 Function evaluations: 426 Current VFE: 0.2702816210175172 Energy of Supercell: -189.00832407922482 Unrelaxed Cell Volume: 5703.6701240672455 Current Relaxed Cell Volume: 5680.602158887632 Current Relaxation Volume: 23.067965179613566 Current Cell: [[ 1.54591316e+01 0.00000000e+00 0.00000000e+00] [-7.72956538e+00 1.33880006e+01 0.00000000e+00] [ 4.67691439e-06 -2.62594355e-05 2.74469161e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:10 -187.982009* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.270282 Iterations: 195 Function evaluations: 408 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:14 -187.982009* 0.0010 FIRE: 1 13:27:14 -187.982009* 0.0010 FIRE: 2 13:27:14 -187.982009* 0.0010 FIRE: 3 13:27:14 -187.982010* 0.0010 FIRE: 4 13:27:14 -187.982010* 0.0010 FIRE: 5 13:27:14 -187.982010* 0.0009 FIRE: 6 13:27:14 -187.982011* 0.0009 FIRE: 7 13:27:14 -187.982011* 0.0009 FIRE: 8 13:27:14 -187.982012* 0.0008 FIRE: 9 13:27:14 -187.982013* 0.0008 FIRE: 10 13:27:14 -187.982013* 0.0007 FIRE: 11 13:27:14 -187.982014* 0.0007 FIRE: 12 13:27:14 -187.982015* 0.0006 FIRE: 13 13:27:14 -187.982016* 0.0005 FIRE: 14 13:27:14 -187.982017* 0.0003 FIRE: 15 13:27:14 -187.982017* 0.0002 FIRE: 16 13:27:14 -187.982018* 0.0002 FIRE: 17 13:27:14 -187.982018* 0.0002 FIRE: 18 13:27:14 -187.982018* 0.0002 FIRE: 19 13:27:14 -187.982018* 0.0002 FIRE: 20 13:27:15 -187.982018* 0.0002 Optimization terminated successfully. Current function value: 0.270273 Iterations: 238 Function evaluations: 523 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.27027284898886705 Vacancy Formation Energy (unrelaxed): 0.4146418852558327 Unrelaxed Cell Volume: 5703.6701240672455 Relaxed Cell Volume: 5680.602158887632 Relaxation Volume: 23.067965179613566 Relaxed Cell Vector: [15.459152114826207, -7.729576374451789, 13.388018622708586, 4.813037113460938e-06, -2.6184509251499635e-05, 27.446711641478032] Unrelaxed Cell Vector: [15.452725709239143, -7.7263628546195715, 13.382453021914005, 0.0, 0.0, 27.58122661217933] Relaxed Cell: [[ 1.54591521e+01 0.00000000e+00 0.00000000e+00] [-7.72957637e+00 1.33880186e+01 0.00000000e+00] [ 4.81303711e-06 -2.61845093e-05 2.74467116e+01]] Unrelaxed Cell: [[15.45272571 0. 0. ] [-7.72636285 13.38245302 0. ] [ 0. 0. 27.58122661]] Supercell Size: 6 Unrelaxed Cell: [[18.54327085 0. 0. ] [-9.27163543 16.05894363 0. ] [ 0. 0. 33.09747193]] Unrelaxed Cell Vector: [18.543270851086973, -9.271635425543487, 16.058943626296806, 0.0, 0.0, 33.0974719346152] Unrelaxed Cell Energy: -326.6063840088635 Energy of Unrelaxed Cell With Vacancy: -326.6063840088635 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:20 -325.435709* 0.2162 FIRE: 1 13:27:20 -325.439627* 0.2110 FIRE: 2 13:27:20 -325.447114* 0.2008 FIRE: 3 13:27:20 -325.457508* 0.1859 FIRE: 4 13:27:20 -325.469915* 0.1667 FIRE: 5 13:27:20 -325.483305* 0.1437 FIRE: 6 13:27:20 -325.496631* 0.1177 FIRE: 7 13:27:20 -325.508951* 0.0894 FIRE: 8 13:27:20 -325.520510* 0.0633 FIRE: 9 13:27:20 -325.530089* 0.0512 FIRE: 10 13:27:20 -325.536719* 0.0392 FIRE: 11 13:27:20 -325.540200* 0.0523 FIRE: 12 13:27:20 -325.541249* 0.0797 FIRE: 13 13:27:20 -325.541647* 0.0783 FIRE: 14 13:27:20 -325.542415* 0.0754 FIRE: 15 13:27:20 -325.543504* 0.0712 FIRE: 16 13:27:20 -325.544844* 0.0657 FIRE: 17 13:27:20 -325.546350* 0.0590 FIRE: 18 13:27:20 -325.547930* 0.0514 FIRE: 19 13:27:20 -325.549494* 0.0430 FIRE: 20 13:27:20 -325.551108* 0.0330 FIRE: 21 13:27:20 -325.552651* 0.0287 FIRE: 22 13:27:20 -325.553993* 0.0263 FIRE: 23 13:27:20 -325.555055* 0.0235 FIRE: 24 13:27:20 -325.555890* 0.0246 FIRE: 25 13:27:20 -325.556710* 0.0264 FIRE: 26 13:27:20 -325.557813* 0.0305 FIRE: 27 13:27:20 -325.559453* 0.0306 FIRE: 28 13:27:20 -325.561679* 0.0249 FIRE: 29 13:27:20 -325.564196* 0.0182 FIRE: 30 13:27:20 -325.566406* 0.0116 FIRE: 31 13:27:20 -325.567843* 0.0179 FIRE: 32 13:27:20 -325.568803* 0.0258 FIRE: 33 13:27:20 -325.570042* 0.0226 FIRE: 34 13:27:20 -325.571621* 0.0146 FIRE: 35 13:27:20 -325.572524* 0.0118 FIRE: 36 13:27:20 -325.572643* 0.0106 FIRE: 37 13:27:20 -325.572849* 0.0083 FIRE: 38 13:27:20 -325.573091* 0.0075 FIRE: 39 13:27:20 -325.573321* 0.0074 FIRE: 40 13:27:20 -325.573515* 0.0071 FIRE: 41 13:27:20 -325.573684* 0.0068 FIRE: 42 13:27:20 -325.573852* 0.0064 FIRE: 43 13:27:20 -325.574054* 0.0058 FIRE: 44 13:27:20 -325.574286* 0.0049 FIRE: 45 13:27:20 -325.574508* 0.0038 FIRE: 46 13:27:20 -325.574671* 0.0036 FIRE: 47 13:27:20 -325.574776* 0.0044 FIRE: 48 13:27:20 -325.574855* 0.0027 FIRE: 49 13:27:20 -325.574908* 0.0034 FIRE: 50 13:27:20 -325.574920* 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.271384 Iterations: 210 Function evaluations: 435 Current VFE: 0.2713835495538319 Energy of Supercell: -326.6063840088635 Unrelaxed Cell Volume: 9855.941974388208 Current Relaxed Cell Volume: 9832.077585299665 Current Relaxation Volume: 23.86438908854325 Current Cell: [[ 1.85482390e+01 0.00000000e+00 0.00000000e+00] [-9.27412048e+00 1.60632466e+01 0.00000000e+00] [ 1.22320282e-04 -1.14697927e-05 3.29996463e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:27 -325.578967* 0.0047 FIRE: 1 13:27:27 -325.578972* 0.0046 FIRE: 2 13:27:27 -325.578980* 0.0042 FIRE: 3 13:27:27 -325.578992* 0.0037 FIRE: 4 13:27:27 -325.579006* 0.0032 FIRE: 5 13:27:27 -325.579021* 0.0027 FIRE: 6 13:27:27 -325.579036* 0.0025 FIRE: 7 13:27:27 -325.579051* 0.0023 FIRE: 8 13:27:27 -325.579067* 0.0023 FIRE: 9 13:27:27 -325.579082* 0.0027 FIRE: 10 13:27:27 -325.579099* 0.0030 FIRE: 11 13:27:27 -325.579116* 0.0030 FIRE: 12 13:27:27 -325.579134* 0.0026 FIRE: 13 13:27:27 -325.579152* 0.0019 FIRE: 14 13:27:27 -325.579168* 0.0013 FIRE: 15 13:27:27 -325.579179* 0.0013 FIRE: 16 13:27:27 -325.579186* 0.0014 FIRE: 17 13:27:27 -325.579187* 0.0009 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.271164 Iterations: 285 Function evaluations: 553 Current VFE: 0.2711635469484577 Energy of Supercell: -326.6063840088635 Unrelaxed Cell Volume: 9855.941974388208 Current Relaxed Cell Volume: 9832.076018126818 Current Relaxation Volume: 23.865956261390238 Current Cell: [[ 1.85482923e+01 0.00000000e+00 0.00000000e+00] [-9.27414627e+00 1.60632921e+01 0.00000000e+00] [ 3.96587565e-06 -1.52899250e-05 3.29994528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:35 -325.579187* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.271164 Iterations: 148 Function evaluations: 341 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:40 -325.579187* 0.0009 FIRE: 1 13:27:40 -325.579187* 0.0009 FIRE: 2 13:27:40 -325.579188* 0.0008 FIRE: 3 13:27:40 -325.579189* 0.0007 FIRE: 4 13:27:40 -325.579189* 0.0006 FIRE: 5 13:27:40 -325.579190* 0.0005 FIRE: 6 13:27:41 -325.579191* 0.0004 FIRE: 7 13:27:41 -325.579192* 0.0004 FIRE: 8 13:27:41 -325.579193* 0.0004 FIRE: 9 13:27:41 -325.579194* 0.0004 FIRE: 10 13:27:41 -325.579195* 0.0004 FIRE: 11 13:27:41 -325.579196* 0.0004 FIRE: 12 13:27:41 -325.579198* 0.0004 FIRE: 13 13:27:41 -325.579199* 0.0003 FIRE: 14 13:27:41 -325.579200* 0.0003 FIRE: 15 13:27:41 -325.579201* 0.0002 FIRE: 16 13:27:41 -325.579202* 0.0003 FIRE: 17 13:27:41 -325.579202* 0.0003 FIRE: 18 13:27:41 -325.579203* 0.0003 FIRE: 19 13:27:41 -325.579203* 0.0003 FIRE: 20 13:27:41 -325.579204* 0.0004 Optimization terminated successfully. Current function value: 0.271147 Iterations: 232 Function evaluations: 507 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.27114681851145406 Vacancy Formation Energy (unrelaxed): 0.4146418852560032 Unrelaxed Cell Volume: 9855.941974388208 Relaxed Cell Volume: 9832.076018126818 Relaxation Volume: 23.865956261390238 Relaxed Cell Vector: [18.54825840411558, -9.274129059675143, 16.06326291667482, 3.984436285194112e-06, -1.5622639958992043e-05, 32.99980914707054] Unrelaxed Cell Vector: [18.543270851086973, -9.271635425543487, 16.058943626296806, 0.0, 0.0, 33.0974719346152] Relaxed Cell: [[ 1.85482584e+01 0.00000000e+00 0.00000000e+00] [-9.27412906e+00 1.60632629e+01 0.00000000e+00] [ 3.98443629e-06 -1.56226400e-05 3.29998091e+01]] Unrelaxed Cell: [[18.54327085 0. 0. ] [-9.27163543 16.05894363 0. ] [ 0. 0. 33.09747193]] Supercell Size: 7 Unrelaxed Cell: [[ 21.63381599 0. 0. ] [-10.816908 18.73543423 0. ] [ 0. 0. 38.61371726]] Unrelaxed Cell Vector: [21.6338159929348, -10.8169079964674, 18.73543423067961, 0.0, 0.0, 38.613717257051064] Unrelaxed Cell Energy: -518.6388412733063 Energy of Unrelaxed Cell With Vacancy: -518.6388412733063 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:49 -517.468166* 0.2162 FIRE: 1 13:27:49 -517.472085* 0.2110 FIRE: 2 13:27:49 -517.479572* 0.2008 FIRE: 3 13:27:49 -517.489968* 0.1859 FIRE: 4 13:27:49 -517.502380* 0.1667 FIRE: 5 13:27:49 -517.515779* 0.1437 FIRE: 6 13:27:49 -517.529120* 0.1177 FIRE: 7 13:27:49 -517.541460* 0.0894 FIRE: 8 13:27:49 -517.553043* 0.0633 FIRE: 9 13:27:49 -517.562636* 0.0512 FIRE: 10 13:27:49 -517.569243* 0.0392 FIRE: 11 13:27:49 -517.572635* 0.0523 FIRE: 12 13:27:49 -517.573558* 0.0799 FIRE: 13 13:27:49 -517.573960* 0.0784 FIRE: 14 13:27:49 -517.574739* 0.0756 FIRE: 15 13:27:49 -517.575846* 0.0714 FIRE: 16 13:27:49 -517.577213* 0.0659 FIRE: 17 13:27:49 -517.578756* 0.0593 FIRE: 18 13:27:49 -517.580387* 0.0517 FIRE: 19 13:27:49 -517.582015* 0.0433 FIRE: 20 13:27:49 -517.583717* 0.0334 FIRE: 21 13:27:49 -517.585374* 0.0287 FIRE: 22 13:27:49 -517.586854* 0.0263 FIRE: 23 13:27:49 -517.588059* 0.0236 FIRE: 24 13:27:49 -517.589005* 0.0244 FIRE: 25 13:27:49 -517.589863* 0.0263 FIRE: 26 13:27:49 -517.590902* 0.0308 FIRE: 27 13:27:49 -517.592378* 0.0313 FIRE: 28 13:27:49 -517.594390* 0.0260 FIRE: 29 13:27:49 -517.596752* 0.0175 FIRE: 30 13:27:49 -517.598987* 0.0115 FIRE: 31 13:27:49 -517.600584* 0.0161 FIRE: 32 13:27:49 -517.601528* 0.0251 FIRE: 33 13:27:49 -517.602407* 0.0237 FIRE: 34 13:27:49 -517.603669* 0.0143 FIRE: 35 13:27:49 -517.604833* 0.0090 FIRE: 36 13:27:49 -517.605044* 0.0170 FIRE: 37 13:27:49 -517.605228* 0.0152 FIRE: 38 13:27:49 -517.605529* 0.0125 FIRE: 39 13:27:49 -517.605852* 0.0102 FIRE: 40 13:27:49 -517.606118* 0.0076 FIRE: 41 13:27:49 -517.606313* 0.0075 FIRE: 42 13:27:49 -517.606486* 0.0082 FIRE: 43 13:27:49 -517.606690* 0.0077 FIRE: 44 13:27:49 -517.606969* 0.0066 FIRE: 45 13:27:49 -517.607289* 0.0043 FIRE: 46 13:27:49 -517.607562* 0.0031 FIRE: 47 13:27:49 -517.607721* 0.0043 FIRE: 48 13:27:49 -517.607819* 0.0058 FIRE: 49 13:27:49 -517.607932* 0.0052 FIRE: 50 13:27:49 -517.608019* 0.0040 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.272012 Iterations: 207 Function evaluations: 431 Current VFE: 0.2720122256268951 Energy of Supercell: -518.6388412733063 Unrelaxed Cell Volume: 15650.870820440508 Current Relaxed Cell Volume: 15625.198204894796 Current Relaxation Volume: 25.672615545712688 Current Cell: [[ 2.16383725e+01 0.00000000e+00 0.00000000e+00] [-1.08191866e+01 1.87393804e+01 0.00000000e+00] [ 1.14031553e-04 -4.56615757e-06 3.85341439e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:57 -517.610796* 0.0053 FIRE: 1 13:27:57 -517.610800* 0.0051 FIRE: 2 13:27:57 -517.610809* 0.0048 FIRE: 3 13:27:57 -517.610821* 0.0043 FIRE: 4 13:27:57 -517.610835* 0.0038 FIRE: 5 13:27:57 -517.610850* 0.0034 FIRE: 6 13:27:57 -517.610866* 0.0032 FIRE: 7 13:27:57 -517.610881* 0.0030 FIRE: 8 13:27:57 -517.610897* 0.0027 FIRE: 9 13:27:57 -517.610913* 0.0028 FIRE: 10 13:27:57 -517.610930* 0.0030 FIRE: 11 13:27:57 -517.610950* 0.0031 FIRE: 12 13:27:57 -517.610972* 0.0027 FIRE: 13 13:27:57 -517.610996* 0.0020 FIRE: 14 13:27:57 -517.611021* 0.0019 FIRE: 15 13:27:57 -517.611042* 0.0018 FIRE: 16 13:27:57 -517.611059* 0.0014 FIRE: 17 13:27:57 -517.611070* 0.0010 Relaxation Completed. Steps: 17 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.271738 Iterations: 352 Function evaluations: 644 Current VFE: 0.2717377449181413 Energy of Supercell: -518.6388412733063 Unrelaxed Cell Volume: 15650.870820440508 Current Relaxed Cell Volume: 15625.238512278436 Current Relaxation Volume: 25.63230816207215 Current Cell: [[ 2.16383816e+01 0.00000000e+00 0.00000000e+00] [-1.08191909e+01 1.87393881e+01 0.00000000e+00] [ 8.08236123e-07 -7.78838532e-06 3.85342113e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:08 -517.611070* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.271738 Iterations: 172 Function evaluations: 388 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:28:15 -517.611070* 0.0010 FIRE: 1 13:28:15 -517.611071* 0.0009 FIRE: 2 13:28:15 -517.611071* 0.0009 FIRE: 3 13:28:15 -517.611072* 0.0008 FIRE: 4 13:28:15 -517.611073* 0.0006 FIRE: 5 13:28:15 -517.611075* 0.0006 FIRE: 6 13:28:15 -517.611076* 0.0006 FIRE: 7 13:28:15 -517.611077* 0.0006 FIRE: 8 13:28:15 -517.611079* 0.0006 FIRE: 9 13:28:15 -517.611080* 0.0006 FIRE: 10 13:28:15 -517.611082* 0.0005 FIRE: 11 13:28:15 -517.611084* 0.0005 FIRE: 12 13:28:15 -517.611086* 0.0005 FIRE: 13 13:28:15 -517.611089* 0.0004 FIRE: 14 13:28:15 -517.611092* 0.0004 FIRE: 15 13:28:15 -517.611096* 0.0003 FIRE: 16 13:28:15 -517.611100* 0.0003 FIRE: 17 13:28:15 -517.611104* 0.0003 FIRE: 18 13:28:15 -517.611108* 0.0003 FIRE: 19 13:28:15 -517.611113* 0.0003 FIRE: 20 13:28:15 -517.611118* 0.0004 Optimization terminated successfully. Current function value: 0.271690 Iterations: 231 Function evaluations: 514 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.2716896956826531 Vacancy Formation Energy (unrelaxed): 0.4146418852584475 Unrelaxed Cell Volume: 15650.870820440508 Relaxed Cell Volume: 15625.238512278436 Relaxation Volume: 25.63230816207215 Relaxed Cell Vector: [21.638306943533028, -10.819153576850827, 18.739323484538307, 8.280848506729765e-07, -7.819008901318624e-06, 38.534952309446375] Unrelaxed Cell Vector: [21.6338159929348, -10.8169079964674, 18.73543423067961, 0.0, 0.0, 38.613717257051064] Relaxed Cell: [[ 2.16383069e+01 0.00000000e+00 0.00000000e+00] [-1.08191536e+01 1.87393235e+01 0.00000000e+00] [ 8.28084851e-07 -7.81900890e-06 3.85349523e+01]] Unrelaxed Cell: [[ 21.63381599 0. 0. ] [-10.816908 18.73543423 0. ] [ 0. 0. 38.61371726]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.4146418852558327, 0.4146418852560032, 0.4146418852584475] Formation Energy By Size: [0.27027284898886705, 0.27114681851145406, 0.2716896956826531] Relaxation Volume By Size: [23.067965179613566, 23.865956261390238, 25.63230816207215] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -5.06147768e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.27027285 0.27114682] Fitting Results: (array([ 0.27234733, -0.25930964]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [23.06796518 23.86595626] Fitting Results: (array([ 24.96209786, -236.7665847 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -1.42589732e-09]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.27114682 0.2716897 ] Fitting Results: (array([ 0.27261301, -0.3166983 ]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [23.86595626 25.63230816] Fitting Results: (array([ 28.63649722, -1030.43684738]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.41464189 0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -4.49810250e-10]), array([1.57243774e-24]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.27027285 0.27114682 0.2716897 ] Fitting Results: (array([ 0.27246643, -0.2759675 ]), array([2.73797138e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [23.06796518 23.86595626 25.63230816] Fitting Results: (array([ 26.60932217, -467.14048398]), array([0.52366911]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.41464189 0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -8.80204207e-09, 3.56056801e-08]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.27027285 0.27114682 0.2716897 ] Fitting Results: (array([ 0.27289156, -0.62448955, 1.48575434]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [23.06796518 23.86595626 25.63230816] Fitting Results: (array([ 32.4886901 , -5287.10998187, 20547.59683199]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.41464189 0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -4.79070201e-09, 8.34688432e-08]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.27027285 0.27114682 0.2716897 ] Fitting Results: (array([ 0.27281513, -0.4571043 , 3.48298911]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [23.06796518 23.86595626 25.63230816] Fitting Results: (array([ 3.14316606e+01, -2.97221533e+03, 4.81688352e+04]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.41464189 0.41464189 0.41464189] Fitting Results: (array([ 4.14641885e-01, -3.46675683e-09, 2.70486751e-07]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.27027285 0.27114682 0.2716897 ] Fitting Results: (array([ 0.27276536, -0.40185869, 11.28687513]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [23.06796518 23.86595626 25.63230816] Fitting Results: (array([ 3.07433776e+01, -2.20818297e+03, 1.56094553e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[0.41464188525623763, 0.41464188526260454], [0.414641885259092], [0.41464188526927986], [0.4146418852674482], [0.4146418852662557]] Formation Energy Fits By Size: [[0.2723473260974253, 0.2726130143360311], [0.27246643348964616], [0.2728915584571499], [0.27281512683298986], [0.2727653585095436]] Relaxation Volume Fits By Size: [[24.96209785723732, 28.636497221499656], [26.609322170032687], [32.48869010338758], [31.431660583762593], [30.74337759091613]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 0.41464188526260454 "source-unit" "eV" "source-std-uncert-value" 4.804923548817943e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-c" { "source-value" 5.516245322435866 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7560332963169831 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.516245322435866 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.2726130143360311 "source-unit" "eV" "source-std-uncert-value" 0.00028265802030167 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-c" { "source-value" 5.516245322435866 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7560332963169831 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.516245322435866 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 28.636497221499656 "source-unit" "angstrom^3" "source-std-uncert-value" 3.857009214639305 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-b" { "source-value" 3.0905451418478287 "source-unit" "angstrom" } "host-c" { "source-value" 5.516245322435866 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } } ]