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 SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003 [3.194708366459236, 5.216936916550334] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.97354183 0. 0. ] [-7.98677092 13.83349302 0. ] [ 0. 0. 26.08468458]] Unrelaxed Cell Vector: [15.973541832296181, -7.986770916148091, 13.833493015181922, 0.0, 0.0, 26.08468458275167] Unrelaxed Cell Energy: -283.2498801849103 Energy of Unrelaxed Cell With Vacancy: -283.2498801849103 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:15 -281.537076* 0.2549 FIRE: 1 13:27:15 -281.544834* 0.2355 FIRE: 2 13:27:15 -281.558209* 0.1985 FIRE: 3 13:27:15 -281.573611* 0.1484 FIRE: 4 13:27:15 -281.587180* 0.0902 FIRE: 5 13:27:15 -281.596108* 0.0492 FIRE: 6 13:27:15 -281.599716* 0.0550 FIRE: 7 13:27:15 -281.599474* 0.0834 FIRE: 8 13:27:15 -281.599757* 0.0810 FIRE: 9 13:27:15 -281.600293* 0.0765 FIRE: 10 13:27:15 -281.601029* 0.0698 FIRE: 11 13:27:15 -281.601892* 0.0613 FIRE: 12 13:27:15 -281.602799* 0.0512 FIRE: 13 13:27:15 -281.603666* 0.0400 FIRE: 14 13:27:15 -281.604421* 0.0282 FIRE: 15 13:27:15 -281.605061* 0.0175 FIRE: 16 13:27:15 -281.605497* 0.0180 FIRE: 17 13:27:15 -281.605690* 0.0203 FIRE: 18 13:27:15 -281.605692* 0.0302 FIRE: 19 13:27:15 -281.605711* 0.0298 FIRE: 20 13:27:15 -281.605749* 0.0290 FIRE: 21 13:27:15 -281.605802* 0.0279 FIRE: 22 13:27:15 -281.605869* 0.0265 FIRE: 23 13:27:15 -281.605945* 0.0247 FIRE: 24 13:27:15 -281.606027* 0.0226 FIRE: 25 13:27:15 -281.606110* 0.0203 FIRE: 26 13:27:15 -281.606198* 0.0175 FIRE: 27 13:27:15 -281.606286* 0.0142 FIRE: 28 13:27:15 -281.606366* 0.0104 FIRE: 29 13:27:15 -281.606432* 0.0064 FIRE: 30 13:27:15 -281.606479* 0.0071 FIRE: 31 13:27:15 -281.606513* 0.0087 FIRE: 32 13:27:15 -281.606545* 0.0103 FIRE: 33 13:27:15 -281.606586* 0.0107 FIRE: 34 13:27:15 -281.606644* 0.0096 FIRE: 35 13:27:15 -281.606712* 0.0072 FIRE: 36 13:27:15 -281.606768* 0.0041 FIRE: 37 13:27:15 -281.606784* 0.0036 FIRE: 38 13:27:15 -281.606786* 0.0034 FIRE: 39 13:27:15 -281.606789* 0.0031 FIRE: 40 13:27:15 -281.606793* 0.0026 FIRE: 41 13:27:15 -281.606798* 0.0021 FIRE: 42 13:27:15 -281.606803* 0.0017 FIRE: 43 13:27:15 -281.606807* 0.0016 FIRE: 44 13:27:15 -281.606810* 0.0015 FIRE: 45 13:27:15 -281.606813* 0.0014 FIRE: 46 13:27:15 -281.606815* 0.0016 FIRE: 47 13:27:15 -281.606817* 0.0016 FIRE: 48 13:27:15 -281.606820* 0.0013 FIRE: 49 13:27:15 -281.606822* 0.0011 FIRE: 50 13:27:15 -281.606825* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506201 Iterations: 212 Function evaluations: 435 Current VFE: 0.5062012040520472 Energy of Supercell: -283.2498801849103 Unrelaxed Cell Volume: 5763.929605519114 Current Relaxed Cell Volume: 5758.555262538299 Current Relaxation Volume: 5.374342980815527 Current Cell: [[ 1.59688448e+01 0.00000000e+00 0.00000000e+00] [-7.98442230e+00 1.38294249e+01 0.00000000e+00] [-6.84375681e-06 1.12259968e-04 2.60756966e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:17 -281.610679* 0.0063 FIRE: 1 13:27:17 -281.610684* 0.0058 FIRE: 2 13:27:17 -281.610691* 0.0049 FIRE: 3 13:27:17 -281.610700* 0.0036 FIRE: 4 13:27:17 -281.610707* 0.0022 FIRE: 5 13:27:17 -281.610712* 0.0012 FIRE: 6 13:27:17 -281.610714* 0.0012 FIRE: 7 13:27:17 -281.610714* 0.0019 FIRE: 8 13:27:17 -281.610714* 0.0018 FIRE: 9 13:27:17 -281.610714* 0.0017 FIRE: 10 13:27:17 -281.610715* 0.0016 FIRE: 11 13:27:17 -281.610715* 0.0014 FIRE: 12 13:27:17 -281.610716* 0.0013 FIRE: 13 13:27:17 -281.610716* 0.0010 FIRE: 14 13:27:17 -281.610717* 0.0008 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506163 Iterations: 315 Function evaluations: 601 Current VFE: 0.5061633804509711 Energy of Supercell: -283.2498801849103 Unrelaxed Cell Volume: 5763.929605519114 Current Relaxed Cell Volume: 5758.509813407298 Current Relaxation Volume: 5.419792111816605 Current Cell: [[ 1.59688076e+01 0.00000000e+00 0.00000000e+00] [-7.98440352e+00 1.38293935e+01 0.00000000e+00] [-1.28847051e-05 8.23589714e-07 2.60756108e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:20 -281.610717* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.506163 Iterations: 182 Function evaluations: 387 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:23 -281.610717* 0.0008 FIRE: 1 13:27:23 -281.610717* 0.0007 FIRE: 2 13:27:23 -281.610718* 0.0006 FIRE: 3 13:27:23 -281.610718* 0.0005 FIRE: 4 13:27:23 -281.610719* 0.0003 FIRE: 5 13:27:23 -281.610719* 0.0004 FIRE: 6 13:27:23 -281.610719* 0.0005 FIRE: 7 13:27:23 -281.610719* 0.0005 FIRE: 8 13:27:23 -281.610720* 0.0005 FIRE: 9 13:27:23 -281.610720* 0.0004 FIRE: 10 13:27:23 -281.610720* 0.0003 FIRE: 11 13:27:23 -281.610720* 0.0002 FIRE: 12 13:27:23 -281.610720* 0.0002 FIRE: 13 13:27:23 -281.610720* 0.0002 FIRE: 14 13:27:23 -281.610720* 0.0002 FIRE: 15 13:27:23 -281.610720* 0.0001 FIRE: 16 13:27:23 -281.610720* 0.0001 FIRE: 17 13:27:23 -281.610720* 0.0001 FIRE: 18 13:27:23 -281.610720* 0.0000 FIRE: 19 13:27:23 -281.610720* 0.0001 FIRE: 20 13:27:23 -281.610720* 0.0001 Optimization terminated successfully. Current function value: 0.506160 Iterations: 205 Function evaluations: 472 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.5061602781799479 Vacancy Formation Energy (unrelaxed): 0.5798047147351895 Unrelaxed Cell Volume: 5763.929605519114 Relaxed Cell Volume: 5758.509813407298 Relaxation Volume: 5.419792111816605 Relaxed Cell Vector: [15.968814922477208, -7.984407446401475, 13.829399485744325, -1.2783716735966404e-05, 8.437142863202238e-07, 26.07558592550728] Unrelaxed Cell Vector: [15.973541832296181, -7.986770916148091, 13.833493015181922, 0.0, 0.0, 26.08468458275167] Relaxed Cell: [[ 1.59688149e+01 0.00000000e+00 0.00000000e+00] [-7.98440745e+00 1.38293995e+01 0.00000000e+00] [-1.27837167e-05 8.43714286e-07 2.60755859e+01]] Unrelaxed Cell: [[15.97354183 0. 0. ] [-7.98677092 13.83349302 0. ] [ 0. 0. 26.08468458]] Supercell Size: 6 Unrelaxed Cell: [[19.1682502 0. 0. ] [-9.5841251 16.60019162 0. ] [ 0. 0. 31.3016215 ]] Unrelaxed Cell Vector: [19.168250198755416, -9.584125099377708, 16.600191618218304, 0.0, 0.0, 31.301621499302] Unrelaxed Cell Energy: -489.4557929594589 Energy of Unrelaxed Cell With Vacancy: -489.4557929594589 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:25 -487.742989* 0.2549 FIRE: 1 13:27:25 -487.750750* 0.2356 FIRE: 2 13:27:25 -487.764159* 0.1989 FIRE: 3 13:27:25 -487.779682* 0.1486 FIRE: 4 13:27:25 -487.793548* 0.0920 FIRE: 5 13:27:25 -487.803058* 0.0605 FIRE: 6 13:27:25 -487.807597* 0.0531 FIRE: 7 13:27:25 -487.808521* 0.0780 FIRE: 8 13:27:25 -487.808821* 0.0756 FIRE: 9 13:27:25 -487.809390* 0.0709 FIRE: 10 13:27:25 -487.810170* 0.0640 FIRE: 11 13:27:25 -487.811083* 0.0552 FIRE: 12 13:27:25 -487.812040* 0.0448 FIRE: 13 13:27:25 -487.812952* 0.0333 FIRE: 14 13:27:25 -487.813740* 0.0234 FIRE: 15 13:27:25 -487.814397* 0.0179 FIRE: 16 13:27:25 -487.814830* 0.0127 FIRE: 17 13:27:25 -487.815000* 0.0210 FIRE: 18 13:27:25 -487.815011* 0.0208 FIRE: 19 13:27:25 -487.815034* 0.0204 FIRE: 20 13:27:25 -487.815068* 0.0198 FIRE: 21 13:27:25 -487.815110* 0.0190 FIRE: 22 13:27:25 -487.815160* 0.0180 FIRE: 23 13:27:25 -487.815217* 0.0168 FIRE: 24 13:27:25 -487.815277* 0.0155 FIRE: 25 13:27:25 -487.815346* 0.0139 FIRE: 26 13:27:25 -487.815423* 0.0121 FIRE: 27 13:27:25 -487.815507* 0.0099 FIRE: 28 13:27:25 -487.815594* 0.0074 FIRE: 29 13:27:25 -487.815682* 0.0060 FIRE: 30 13:27:25 -487.815772* 0.0068 FIRE: 31 13:27:25 -487.815865* 0.0076 FIRE: 32 13:27:25 -487.815964* 0.0081 FIRE: 33 13:27:25 -487.816071* 0.0076 FIRE: 34 13:27:25 -487.816181* 0.0058 FIRE: 35 13:27:25 -487.816279* 0.0033 FIRE: 36 13:27:25 -487.816344* 0.0026 FIRE: 37 13:27:25 -487.816361* 0.0040 FIRE: 38 13:27:25 -487.816363* 0.0038 FIRE: 39 13:27:25 -487.816366* 0.0035 FIRE: 40 13:27:25 -487.816370* 0.0029 FIRE: 41 13:27:25 -487.816375* 0.0023 FIRE: 42 13:27:25 -487.816379* 0.0018 FIRE: 43 13:27:25 -487.816384* 0.0017 FIRE: 44 13:27:25 -487.816387* 0.0017 FIRE: 45 13:27:25 -487.816390* 0.0017 FIRE: 46 13:27:25 -487.816393* 0.0019 FIRE: 47 13:27:25 -487.816396* 0.0021 FIRE: 48 13:27:25 -487.816400* 0.0020 FIRE: 49 13:27:25 -487.816404* 0.0016 FIRE: 50 13:27:25 -487.816407* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.504083 Iterations: 369 Function evaluations: 676 Current VFE: 0.5040834682838522 Energy of Supercell: -489.4557929594589 Unrelaxed Cell Volume: 9960.070358337038 Current Relaxed Cell Volume: 9954.619436806202 Current Relaxation Volume: 5.4509215308353305 Current Cell: [[ 1.91648523e+01 0.00000000e+00 0.00000000e+00] [-9.58242636e+00 1.65972485e+01 0.00000000e+00] [-4.05247426e-05 -7.95240008e-06 3.12955860e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:30 -487.818710* 0.0028 FIRE: 1 13:27:30 -487.818711* 0.0026 FIRE: 2 13:27:30 -487.818713* 0.0023 FIRE: 3 13:27:30 -487.818716* 0.0018 FIRE: 4 13:27:30 -487.818718* 0.0012 FIRE: 5 13:27:30 -487.818721* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.504073 Iterations: 172 Function evaluations: 378 Current VFE: 0.5040728828257102 Energy of Supercell: -489.4557929594589 Unrelaxed Cell Volume: 9960.070358337038 Current Relaxed Cell Volume: 9954.604253388663 Current Relaxation Volume: 5.4661049483747775 Current Cell: [[ 1.91648427e+01 0.00000000e+00 0.00000000e+00] [-9.58242176e+00 1.65972404e+01 0.00000000e+00] [-4.03773104e-05 -8.15516443e-06 3.12955692e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:32 -487.818721* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.504073 Iterations: 193 Function evaluations: 412 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:34 -487.818721* 0.0008 FIRE: 1 13:27:34 -487.818721* 0.0007 FIRE: 2 13:27:34 -487.818721* 0.0007 FIRE: 3 13:27:34 -487.818722* 0.0007 FIRE: 4 13:27:34 -487.818723* 0.0007 FIRE: 5 13:27:34 -487.818724* 0.0006 FIRE: 6 13:27:34 -487.818725* 0.0005 FIRE: 7 13:27:34 -487.818726* 0.0004 FIRE: 8 13:27:34 -487.818727* 0.0003 FIRE: 9 13:27:34 -487.818728* 0.0003 FIRE: 10 13:27:34 -487.818729* 0.0004 FIRE: 11 13:27:34 -487.818729* 0.0004 FIRE: 12 13:27:34 -487.818730* 0.0003 FIRE: 13 13:27:34 -487.818730* 0.0002 FIRE: 14 13:27:34 -487.818730* 0.0002 FIRE: 15 13:27:34 -487.818730* 0.0002 FIRE: 16 13:27:34 -487.818730* 0.0002 FIRE: 17 13:27:34 -487.818730* 0.0001 FIRE: 18 13:27:34 -487.818730* 0.0001 FIRE: 19 13:27:34 -487.818730* 0.0001 FIRE: 20 13:27:34 -487.818730* 0.0001 Optimization terminated successfully. Current function value: 0.504063 Iterations: 224 Function evaluations: 496 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.5040631411579284 Vacancy Formation Energy (unrelaxed): 0.579804714735701 Unrelaxed Cell Volume: 9960.070358337038 Relaxed Cell Volume: 9954.604253388663 Relaxation Volume: 5.4661049483747775 Relaxed Cell Vector: [19.164841983068612, -9.582421571580642, 16.597240324603902, -4.0748776532508526e-05, -8.28915839623752e-06, 31.29553626775984] Unrelaxed Cell Vector: [19.168250198755416, -9.584125099377708, 16.600191618218304, 0.0, 0.0, 31.301621499302] Relaxed Cell: [[ 1.91648420e+01 0.00000000e+00 0.00000000e+00] [-9.58242157e+00 1.65972403e+01 0.00000000e+00] [-4.07487765e-05 -8.28915840e-06 3.12955363e+01]] Unrelaxed Cell: [[19.1682502 0. 0. ] [-9.5841251 16.60019162 0. ] [ 0. 0. 31.3016215 ]] Supercell Size: 7 Unrelaxed Cell: [[ 22.36295857 0. 0. ] [-11.18147928 19.36689022 0. ] [ 0. 0. 36.51855842]] Unrelaxed Cell Vector: [22.362958565214655, -11.181479282607327, 19.36689022125469, 0.0, 0.0, 36.51855841585234] Unrelaxed Cell Energy: -777.2376712277446 Energy of Unrelaxed Cell With Vacancy: -777.2376712277446 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:37 -775.524867* 0.2549 FIRE: 1 13:27:37 -775.532628* 0.2356 FIRE: 2 13:27:37 -775.546039* 0.1989 FIRE: 3 13:27:37 -775.561574* 0.1486 FIRE: 4 13:27:37 -775.575482* 0.0921 FIRE: 5 13:27:37 -775.585111* 0.0637 FIRE: 6 13:27:37 -775.589908* 0.0549 FIRE: 7 13:27:37 -775.591274* 0.0774 FIRE: 8 13:27:37 -775.591595* 0.0749 FIRE: 9 13:27:37 -775.592204* 0.0701 FIRE: 10 13:27:37 -775.593041* 0.0631 FIRE: 11 13:27:37 -775.594027* 0.0541 FIRE: 12 13:27:37 -775.595067* 0.0435 FIRE: 13 13:27:37 -775.596069* 0.0318 FIRE: 14 13:27:37 -775.596950* 0.0233 FIRE: 15 13:27:37 -775.597710* 0.0179 FIRE: 16 13:27:37 -775.598249* 0.0124 FIRE: 17 13:27:37 -775.598516* 0.0218 FIRE: 18 13:27:37 -775.598564* 0.0313 FIRE: 19 13:27:37 -775.598586* 0.0308 FIRE: 20 13:27:37 -775.598630* 0.0299 FIRE: 21 13:27:37 -775.598692* 0.0286 FIRE: 22 13:27:37 -775.598770* 0.0271 FIRE: 23 13:27:37 -775.598860* 0.0252 FIRE: 24 13:27:37 -775.598957* 0.0230 FIRE: 25 13:27:37 -775.599057* 0.0206 FIRE: 26 13:27:37 -775.599165* 0.0177 FIRE: 27 13:27:37 -775.599277* 0.0142 FIRE: 28 13:27:37 -775.599384* 0.0102 FIRE: 29 13:27:37 -775.599481* 0.0065 FIRE: 30 13:27:37 -775.599562* 0.0064 FIRE: 31 13:27:37 -775.599631* 0.0081 FIRE: 32 13:27:37 -775.599699* 0.0100 FIRE: 33 13:27:37 -775.599778* 0.0109 FIRE: 34 13:27:37 -775.599875* 0.0104 FIRE: 35 13:27:37 -775.599982* 0.0083 FIRE: 36 13:27:37 -775.600076* 0.0053 FIRE: 37 13:27:37 -775.600127* 0.0044 FIRE: 38 13:27:37 -775.600126* 0.0054 FIRE: 39 13:27:37 -775.600130* 0.0052 FIRE: 40 13:27:37 -775.600138* 0.0049 FIRE: 41 13:27:37 -775.600149* 0.0044 FIRE: 42 13:27:37 -775.600160* 0.0037 FIRE: 43 13:27:37 -775.600171* 0.0030 FIRE: 44 13:27:37 -775.600179* 0.0022 FIRE: 45 13:27:37 -775.600185* 0.0020 FIRE: 46 13:27:37 -775.600190* 0.0026 FIRE: 47 13:27:37 -775.600193* 0.0030 FIRE: 48 13:27:37 -775.600198* 0.0030 FIRE: 49 13:27:37 -775.600203* 0.0026 FIRE: 50 13:27:37 -775.600210* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.502987 Iterations: 209 Function evaluations: 432 Current VFE: 0.5029865882531794 Energy of Supercell: -777.2376712277446 Unrelaxed Cell Volume: 15816.222837544465 Current Relaxed Cell Volume: 15810.729706236836 Current Relaxation Volume: 5.493131307628573 Current Cell: [[ 2.23604084e+01 0.00000000e+00 0.00000000e+00] [-1.11802043e+01 1.93646813e+01 0.00000000e+00] [ 1.30953267e-04 -4.64324339e-06 3.65142033e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:42 -775.601685* 0.0013 FIRE: 1 13:27:42 -775.601686* 0.0012 FIRE: 2 13:27:42 -775.601688* 0.0010 FIRE: 3 13:27:42 -775.601690* 0.0009 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.502982 Iterations: 226 Function evaluations: 455 Current VFE: 0.5029820042323081 Energy of Supercell: -777.2376712277446 Unrelaxed Cell Volume: 15816.222837544465 Current Relaxed Cell Volume: 15810.727608566585 Current Relaxation Volume: 5.495228977879378 Current Cell: [[ 2.23604073e+01 0.00000000e+00 0.00000000e+00] [-1.11802034e+01 1.93646805e+01 0.00000000e+00] [ 1.11313505e-09 -7.55208795e-06 3.65142017e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:46 -775.601690* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.502982 Iterations: 156 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:27:49 -775.601690* 0.0009 FIRE: 1 13:27:49 -775.601690* 0.0009 FIRE: 2 13:27:49 -775.601691* 0.0008 FIRE: 3 13:27:49 -775.601692* 0.0008 FIRE: 4 13:27:49 -775.601693* 0.0007 FIRE: 5 13:27:49 -775.601694* 0.0006 FIRE: 6 13:27:49 -775.601695* 0.0005 FIRE: 7 13:27:49 -775.601696* 0.0004 FIRE: 8 13:27:49 -775.601697* 0.0003 FIRE: 9 13:27:49 -775.601698* 0.0003 FIRE: 10 13:27:49 -775.601699* 0.0004 FIRE: 11 13:27:49 -775.601700* 0.0004 FIRE: 12 13:27:49 -775.601701* 0.0003 FIRE: 13 13:27:49 -775.601701* 0.0002 FIRE: 14 13:27:49 -775.601702* 0.0002 FIRE: 15 13:27:49 -775.601702* 0.0002 FIRE: 16 13:27:49 -775.601702* 0.0001 FIRE: 17 13:27:49 -775.601702* 0.0001 FIRE: 18 13:27:49 -775.601702* 0.0001 FIRE: 19 13:27:49 -775.601702* 0.0001 FIRE: 20 13:27:49 -775.601702* 0.0001 Optimization terminated successfully. Current function value: 0.502970 Iterations: 220 Function evaluations: 488 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.5029698393562967 Vacancy Formation Energy (unrelaxed): 0.5798047147374064 Unrelaxed Cell Volume: 15816.222837544465 Relaxed Cell Volume: 15810.727608566585 Relaxation Volume: 5.495228977879378 Relaxed Cell Vector: [22.36040485050566, -11.180202589636327, 19.364678073510447, 1.1023530697569552e-09, -7.749464967490123e-06, 36.51418049627584] Unrelaxed Cell Vector: [22.362958565214655, -11.181479282607327, 19.36689022125469, 0.0, 0.0, 36.51855841585234] Relaxed Cell: [[ 2.23604049e+01 0.00000000e+00 0.00000000e+00] [-1.11802026e+01 1.93646781e+01 0.00000000e+00] [ 1.10235307e-09 -7.74946497e-06 3.65141805e+01]] Unrelaxed Cell: [[ 22.36295857 0. 0. ] [-11.18147928 19.36689022 0. ] [ 0. 0. 36.51855842]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.5798047147351895, 0.579804714735701, 0.5798047147374064] Formation Energy By Size: [0.5061602781799479, 0.5040631411579284, 0.5029698393562967] Relaxation Volume By Size: [5.419792111816605, 5.4661049483747775, 5.495228977879378] [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: [0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -1.51821039e-10]), 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: [0.50616028 0.50406314] Fitting Results: (array([0.50118246, 0.62222747]), 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: [5.41979211 5.46610495] Fitting Results: (array([ 5.52972148, -13.74117129]), 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: [0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -9.94807823e-10]), 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: [0.50406314 0.50296984] Fitting Results: (array([0.50111037, 0.63779956]), 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: [5.46610495 5.49522898] Fitting Results: (array([ 5.54476276, -16.99008739]), 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: [0.57980471 0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -3.96473009e-10]), array([5.90871311e-25]), 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: [0.50616028 0.50406314 0.50296984] Fitting Results: (array([0.50115014, 0.62674749]), array([2.01590729e-10]), 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: [5.41979211 5.46610495 5.49522898] Fitting Results: (array([ 5.53646445, -14.68421465]), array([8.77513355e-06]), 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: [0.57980471 0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -5.51638225e-09, 2.18262441e-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: [0.50616028 0.50406314 0.50296984] Fitting Results: (array([ 0.50103478, 0.72131698, -0.40315109]), 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: [5.41979211 5.46610495 5.49522898] Fitting Results: (array([ 5.56053184, -34.41492302, 84.1122835 ]), 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: [0.57980471 0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -3.05743505e-09, 5.11663122e-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: [0.50616028 0.50406314 0.50296984] Fitting Results: (array([ 0.50105552, 0.67589794, -0.94508951]), 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: [5.41979211 5.46610495 5.49522898] Fitting Results: (array([ 5.55620486, -24.93882338, 197.18075822]), 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: [0.57980471 0.57980471 0.57980471] Fitting Results: (array([ 5.79804715e-01, -2.24585806e-09, 1.65808091e-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: [0.50616028 0.50406314 0.50296984] Fitting Results: (array([ 0.50106903, 0.66090735, -3.06263009]), 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: [5.41979211 5.46610495 5.49522898] Fitting Results: (array([ 5.55338735, -21.81123104, 638.97833825]), 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: [[0.5798047147364039, 0.5798047147403066], [0.5798047147381535], [0.5798047147443985], [0.5798047147432758], [0.5798047147425449]] Formation Energy Fits By Size: [[0.5011824584353742, 0.5011103654259627], [0.5011501393143117], [0.5010347840451277], [0.5010555233365198], [0.5010690276912082]] Relaxation Volume Fits By Size: [[5.52972148210853, 5.544762760343896], [5.536464450618103], [5.560531842364846], [5.5562048562287405], [5.553387346488031]] [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" 0.5798047147403066 "source-unit" "eV" "source-std-uncert-value" 1.2164876011411941e-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" 3.194708366459236 "source-unit" "angstrom" } "host-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-c" { "source-value" 5.216936916550334 "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" 1.1329995207398706 "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" 3.194708366459236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.216936916550334 "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" 0.5011103654259627 "source-unit" "eV" "source-std-uncert-value" 7.655409419027281e-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" 3.194708366459236 "source-unit" "angstrom" } "host-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-c" { "source-value" 5.216936916550334 "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" 1.1329995207398706 "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" 3.194708366459236 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.216936916550334 "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" 5.544762760343896 "source-unit" "angstrom^3" "source-std-uncert-value" 0.020379142723982686 } "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" 3.194708366459236 "source-unit" "angstrom" } "host-b" { "source-value" 3.194708366459236 "source-unit" "angstrom" } "host-c" { "source-value" 5.216936916550334 "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" ] } } ]