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 LennardJones612_UniversalShifted__MO_959249795837_002 [2.7872526570400002, 4.79399758468] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.93626329 0. 0. ] [-6.96813164 12.06915804 0. ] [ 0. 0. 23.96998792]] Unrelaxed Cell Vector: [13.9362632852, -6.9681316426, 12.069158038811578, 0.0, 0.0, 23.969987923399998] Unrelaxed Cell Energy: -77.3804758326 Energy of Unrelaxed Cell With Vacancy: -77.3804758326 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:15:17 -76.761432 0.0429 FIRE: 1 00:15:17 -76.761556 0.0421 FIRE: 2 00:15:17 -76.761794 0.0406 FIRE: 3 00:15:17 -76.762129 0.0383 FIRE: 4 00:15:17 -76.762536 0.0353 FIRE: 5 00:15:17 -76.762987 0.0317 FIRE: 6 00:15:17 -76.763451 0.0276 FIRE: 7 00:15:17 -76.763899 0.0231 FIRE: 8 00:15:17 -76.764346 0.0178 FIRE: 9 00:15:17 -76.764752 0.0118 FIRE: 10 00:15:17 -76.765076 0.0075 FIRE: 11 00:15:17 -76.765287 0.0081 FIRE: 12 00:15:17 -76.765381 0.0075 FIRE: 13 00:15:17 -76.765383 0.0112 FIRE: 14 00:15:17 -76.765394 0.0109 FIRE: 15 00:15:17 -76.765416 0.0105 FIRE: 16 00:15:17 -76.765447 0.0099 FIRE: 17 00:15:17 -76.765484 0.0092 FIRE: 18 00:15:17 -76.765527 0.0082 FIRE: 19 00:15:17 -76.765571 0.0071 FIRE: 20 00:15:17 -76.765615 0.0059 FIRE: 21 00:15:17 -76.765659 0.0045 FIRE: 22 00:15:17 -76.765700 0.0032 FIRE: 23 00:15:17 -76.765734 0.0030 FIRE: 24 00:15:17 -76.765758 0.0030 FIRE: 25 00:15:17 -76.765771 0.0029 FIRE: 26 00:15:17 -76.765779 0.0041 FIRE: 27 00:15:17 -76.765788 0.0049 FIRE: 28 00:15:17 -76.765805 0.0051 FIRE: 29 00:15:17 -76.765830 0.0045 FIRE: 30 00:15:17 -76.765860 0.0032 FIRE: 31 00:15:17 -76.765885 0.0023 FIRE: 32 00:15:17 -76.765899 0.0027 FIRE: 33 00:15:17 -76.765905 0.0032 FIRE: 34 00:15:17 -76.765907 0.0030 FIRE: 35 00:15:18 -76.765912 0.0027 FIRE: 36 00:15:18 -76.765918 0.0022 FIRE: 37 00:15:18 -76.765924 0.0016 FIRE: 38 00:15:18 -76.765929 0.0009 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.876194 Iterations: 219 Function evaluations: 452 Current VFE: -0.876194262362 Energy of Supercell: -77.3804758326 Unrelaxed Cell Volume: 4031.72713724 Current Relaxed Cell Volume: 3884.57693219 Current Relaxation Volume: 147.150205044 Current Cell: [[ 1.40038322e+01 0.00000000e+00 0.00000000e+00] [-7.00191627e+00 1.21276746e+01 0.00000000e+00] [ 6.93937929e-05 1.08224746e-04 2.28727979e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:15:26 -77.947148 0.0379 FIRE: 1 00:15:26 -77.947242 0.0372 FIRE: 2 00:15:26 -77.947423 0.0359 FIRE: 3 00:15:26 -77.947679 0.0340 FIRE: 4 00:15:26 -77.947995 0.0315 FIRE: 5 00:15:26 -77.948350 0.0286 FIRE: 6 00:15:26 -77.948723 0.0253 FIRE: 7 00:15:26 -77.949095 0.0217 FIRE: 8 00:15:26 -77.949483 0.0176 FIRE: 9 00:15:26 -77.949862 0.0133 FIRE: 10 00:15:26 -77.950203 0.0093 FIRE: 11 00:15:26 -77.950479 0.0074 FIRE: 12 00:15:26 -77.950676 0.0076 FIRE: 13 00:15:26 -77.950794 0.0082 FIRE: 14 00:15:26 -77.950842 0.0089 FIRE: 15 00:15:26 -77.950852 0.0087 FIRE: 16 00:15:26 -77.950870 0.0084 FIRE: 17 00:15:26 -77.950897 0.0079 FIRE: 18 00:15:26 -77.950929 0.0072 FIRE: 19 00:15:26 -77.950966 0.0064 FIRE: 20 00:15:26 -77.951004 0.0055 FIRE: 21 00:15:26 -77.951043 0.0044 FIRE: 22 00:15:26 -77.951083 0.0032 FIRE: 23 00:15:26 -77.951121 0.0025 FIRE: 24 00:15:26 -77.951153 0.0019 FIRE: 25 00:15:26 -77.951176 0.0015 FIRE: 26 00:15:26 -77.951188 0.0025 FIRE: 27 00:15:26 -77.951192 0.0035 FIRE: 28 00:15:26 -77.951193 0.0035 FIRE: 29 00:15:26 -77.951195 0.0034 FIRE: 30 00:15:26 -77.951197 0.0032 FIRE: 31 00:15:26 -77.951201 0.0030 FIRE: 32 00:15:26 -77.951204 0.0028 FIRE: 33 00:15:26 -77.951208 0.0026 FIRE: 34 00:15:26 -77.951213 0.0023 FIRE: 35 00:15:26 -77.951217 0.0019 FIRE: 36 00:15:26 -77.951222 0.0015 FIRE: 37 00:15:26 -77.951227 0.0011 FIRE: 38 00:15:26 -77.951231 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.880290 Iterations: 185 Function evaluations: 395 Current VFE: -0.880290471198 Energy of Supercell: -77.3804758326 Unrelaxed Cell Volume: 4031.72713724 Current Relaxed Cell Volume: 3884.20841669 Current Relaxation Volume: 147.51872055 Current Cell: [[ 1.40042265e+01 0.00000000e+00 0.00000000e+00] [-7.00211334e+00 1.21280159e+01 0.00000000e+00] [ 7.10293783e-05 1.08360569e-04 2.28693405e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:15:34 -77.951244 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -0.880290 Iterations: 306 Function evaluations: 561 Step Time Energy fmax FIRE: 0 00:15:44 -77.951244 0.0007 FIRE: 1 00:15:44 -77.951245 0.0007 FIRE: 2 00:15:44 -77.951245 0.0007 FIRE: 3 00:15:44 -77.951245 0.0007 FIRE: 4 00:15:44 -77.951246 0.0007 FIRE: 5 00:15:44 -77.951247 0.0007 FIRE: 6 00:15:44 -77.951248 0.0007 FIRE: 7 00:15:44 -77.951249 0.0006 FIRE: 8 00:15:44 -77.951250 0.0006 FIRE: 9 00:15:44 -77.951252 0.0006 FIRE: 10 00:15:44 -77.951254 0.0005 FIRE: 11 00:15:44 -77.951255 0.0005 FIRE: 12 00:15:44 -77.951258 0.0004 FIRE: 13 00:15:44 -77.951260 0.0004 FIRE: 14 00:15:44 -77.951262 0.0003 FIRE: 15 00:15:44 -77.951263 0.0003 FIRE: 16 00:15:44 -77.951264 0.0002 FIRE: 17 00:15:44 -77.951265 0.0001 FIRE: 18 00:15:44 -77.951265 0.0001 FIRE: 19 00:15:44 -77.951265 0.0001 Optimization terminated successfully. Current function value: -0.880311 Iterations: 457 Function evaluations: 841 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -0.880310918712 Vacancy Formation Energy (unrelaxed): 0.30952190333 Unrelaxed Cell Volume: 4031.72713724 Relaxed Cell Volume: 3884.20841669 Relaxation Volume: 147.51872055 Relaxed Cell Vector: [14.004251290482166, -7.002125840272237, 12.128037298620178, 1.0919886983248693e-06, 2.6444539663127893e-07, 22.869194536104224] Unrelaxed Cell Vector: [13.9362632852, -6.9681316426, 12.069158038811578, 0.0, 0.0, 23.969987923399998] Relaxed Cell: [[ 1.40042513e+01 0.00000000e+00 0.00000000e+00] [-7.00212584e+00 1.21280373e+01 0.00000000e+00] [ 1.09198870e-06 2.64445397e-07 2.28691945e+01]] Unrelaxed Cell: [[13.93626329 0. 0. ] [-6.96813164 12.06915804 0. ] [ 0. 0. 23.96998792]] Supercell Size: 6 Unrelaxed Cell: [[16.72351594 0. 0. ] [-8.36175797 14.48298965 0. ] [ 0. 0. 28.76398551]] Unrelaxed Cell Vector: [16.723515942240002, -8.361757971120001, 14.482989646573895, 0.0, 0.0, 28.763985508079998] Unrelaxed Cell Energy: -133.713462239 Energy of Unrelaxed Cell With Vacancy: -133.713462239 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:02 -133.094418 0.0429 FIRE: 1 00:16:02 -133.094542 0.0421 FIRE: 2 00:16:02 -133.094781 0.0406 FIRE: 3 00:16:02 -133.095116 0.0383 FIRE: 4 00:16:02 -133.095523 0.0353 FIRE: 5 00:16:02 -133.095974 0.0317 FIRE: 6 00:16:02 -133.096438 0.0276 FIRE: 7 00:16:02 -133.096886 0.0231 FIRE: 8 00:16:02 -133.097334 0.0178 FIRE: 9 00:16:02 -133.097741 0.0118 FIRE: 10 00:16:02 -133.098068 0.0083 FIRE: 11 00:16:02 -133.098289 0.0082 FIRE: 12 00:16:02 -133.098405 0.0075 FIRE: 13 00:16:02 -133.098445 0.0111 FIRE: 14 00:16:02 -133.098458 0.0109 FIRE: 15 00:16:02 -133.098482 0.0104 FIRE: 16 00:16:02 -133.098517 0.0098 FIRE: 17 00:16:02 -133.098559 0.0090 FIRE: 18 00:16:02 -133.098607 0.0080 FIRE: 19 00:16:02 -133.098656 0.0069 FIRE: 20 00:16:02 -133.098705 0.0056 FIRE: 21 00:16:02 -133.098755 0.0041 FIRE: 22 00:16:02 -133.098801 0.0032 FIRE: 23 00:16:02 -133.098839 0.0030 FIRE: 24 00:16:02 -133.098864 0.0030 FIRE: 25 00:16:02 -133.098876 0.0035 FIRE: 26 00:16:02 -133.098882 0.0049 FIRE: 27 00:16:02 -133.098884 0.0048 FIRE: 28 00:16:02 -133.098887 0.0047 FIRE: 29 00:16:02 -133.098892 0.0045 FIRE: 30 00:16:02 -133.098898 0.0042 FIRE: 31 00:16:02 -133.098905 0.0039 FIRE: 32 00:16:02 -133.098912 0.0035 FIRE: 33 00:16:02 -133.098920 0.0031 FIRE: 34 00:16:02 -133.098929 0.0026 FIRE: 35 00:16:02 -133.098939 0.0021 FIRE: 36 00:16:02 -133.098948 0.0020 FIRE: 37 00:16:02 -133.098957 0.0018 FIRE: 38 00:16:02 -133.098966 0.0016 FIRE: 39 00:16:02 -133.098974 0.0014 FIRE: 40 00:16:02 -133.098982 0.0014 FIRE: 41 00:16:02 -133.098993 0.0016 FIRE: 42 00:16:02 -133.099006 0.0017 FIRE: 43 00:16:02 -133.099021 0.0015 FIRE: 44 00:16:02 -133.099038 0.0009 Relaxation Completed. Steps: 44 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.746870 Iterations: 228 Function evaluations: 465 Current VFE: -1.74687046272 Energy of Supercell: -133.713462239 Unrelaxed Cell Volume: 6966.82449314 Current Relaxed Cell Volume: 6712.63380393 Current Relaxation Volume: 254.190689213 Current Cell: [[ 1.68051129e+01 0.00000000e+00 0.00000000e+00] [-8.40255635e+00 1.45536547e+01 0.00000000e+00] [ 1.13750497e-04 6.31890665e-05 2.74460251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:20 -135.150811 0.0363 FIRE: 1 00:16:20 -135.150898 0.0357 FIRE: 2 00:16:20 -135.151068 0.0344 FIRE: 3 00:16:20 -135.151307 0.0325 FIRE: 4 00:16:20 -135.151600 0.0301 FIRE: 5 00:16:20 -135.151930 0.0272 FIRE: 6 00:16:20 -135.152274 0.0239 FIRE: 7 00:16:20 -135.152615 0.0204 FIRE: 8 00:16:20 -135.152968 0.0165 FIRE: 9 00:16:20 -135.153307 0.0123 FIRE: 10 00:16:20 -135.153606 0.0086 FIRE: 11 00:16:20 -135.153841 0.0066 FIRE: 12 00:16:20 -135.154000 0.0070 FIRE: 13 00:16:20 -135.154083 0.0082 FIRE: 14 00:16:20 -135.154099 0.0087 FIRE: 15 00:16:20 -135.154108 0.0086 FIRE: 16 00:16:20 -135.154124 0.0082 FIRE: 17 00:16:20 -135.154148 0.0077 FIRE: 18 00:16:20 -135.154177 0.0071 FIRE: 19 00:16:20 -135.154209 0.0063 FIRE: 20 00:16:20 -135.154243 0.0054 FIRE: 21 00:16:20 -135.154277 0.0044 FIRE: 22 00:16:20 -135.154311 0.0032 FIRE: 23 00:16:20 -135.154344 0.0023 FIRE: 24 00:16:20 -135.154370 0.0016 FIRE: 25 00:16:20 -135.154389 0.0012 FIRE: 26 00:16:20 -135.154397 0.0024 FIRE: 27 00:16:20 -135.154398 0.0033 FIRE: 28 00:16:20 -135.154399 0.0033 FIRE: 29 00:16:20 -135.154401 0.0032 FIRE: 30 00:16:20 -135.154404 0.0030 FIRE: 31 00:16:20 -135.154407 0.0029 FIRE: 32 00:16:20 -135.154410 0.0026 FIRE: 33 00:16:20 -135.154414 0.0024 FIRE: 34 00:16:20 -135.154418 0.0021 FIRE: 35 00:16:20 -135.154423 0.0018 FIRE: 36 00:16:20 -135.154427 0.0014 FIRE: 37 00:16:20 -135.154431 0.0010 Relaxation Completed. Steps: 37 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.750498 Iterations: 193 Function evaluations: 394 Current VFE: -1.7504981024 Energy of Supercell: -133.713462239 Unrelaxed Cell Volume: 6966.82449314 Current Relaxed Cell Volume: 6712.31787471 Current Relaxation Volume: 254.506618439 Current Cell: [[ 1.68054036e+01 0.00000000e+00 0.00000000e+00] [-8.40270193e+00 1.45539070e+01 0.00000000e+00] [ 1.12163070e-04 6.56648121e-05 2.74437828e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:33 -135.154438 0.0010 FIRE: 1 00:16:33 -135.154439 0.0010 FIRE: 2 00:16:33 -135.154439 0.0010 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.750499 Iterations: 239 Function evaluations: 474 Current VFE: -1.75049882738 Energy of Supercell: -133.713462239 Unrelaxed Cell Volume: 6966.82449314 Current Relaxed Cell Volume: 6712.3177365 Current Relaxation Volume: 254.506756644 Current Cell: [[ 1.68054042e+01 0.00000000e+00 0.00000000e+00] [-8.40270208e+00 1.45539074e+01 0.00000000e+00] [ 1.06479095e-06 -2.37107731e-07 2.74437804e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 00:16:48 -135.154439 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -1.750499 Iterations: 149 Function evaluations: 336 Step Time Energy fmax FIRE: 0 00:16:58 -135.154439 0.0010 FIRE: 1 00:16:58 -135.154439 0.0010 FIRE: 2 00:16:58 -135.154440 0.0010 FIRE: 3 00:16:58 -135.154441 0.0009 FIRE: 4 00:16:58 -135.154441 0.0009 FIRE: 5 00:16:58 -135.154442 0.0008 FIRE: 6 00:16:58 -135.154444 0.0008 FIRE: 7 00:16:58 -135.154445 0.0007 FIRE: 8 00:16:58 -135.154447 0.0006 FIRE: 9 00:16:58 -135.154448 0.0006 FIRE: 10 00:16:58 -135.154451 0.0005 FIRE: 11 00:16:58 -135.154453 0.0005 FIRE: 12 00:16:58 -135.154456 0.0005 FIRE: 13 00:16:58 -135.154459 0.0005 FIRE: 14 00:16:58 -135.154461 0.0005 FIRE: 15 00:16:58 -135.154464 0.0004 FIRE: 16 00:16:58 -135.154467 0.0003 FIRE: 17 00:16:58 -135.154469 0.0001 FIRE: 18 00:16:58 -135.154470 0.0001 FIRE: 19 00:16:58 -135.154469 0.0002 Optimization terminated successfully. Current function value: -1.750529 Iterations: 225 Function evaluations: 486 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -1.75052888605 Vacancy Formation Energy (unrelaxed): 0.309521903332 Unrelaxed Cell Volume: 6966.82449314 Relaxed Cell Volume: 6712.3177365 Relaxation Volume: 254.506756644 Relaxed Cell Vector: [16.805429113482017, -8.402714116561041, 14.553928664273716, 1.0985979986409614e-06, -2.3647025673882404e-07, 27.443656120211294] Unrelaxed Cell Vector: [16.723515942240002, -8.361757971120001, 14.482989646573895, 0.0, 0.0, 28.763985508079998] Relaxed Cell: [[ 1.68054291e+01 0.00000000e+00 0.00000000e+00] [-8.40271412e+00 1.45539287e+01 0.00000000e+00] [ 1.09859800e-06 -2.36470257e-07 2.74436561e+01]] Unrelaxed Cell: [[16.72351594 0. 0. ] [-8.36175797 14.48298965 0. ] [ 0. 0. 28.76398551]] Supercell Size: 7 Unrelaxed Cell: [[19.5107686 0. 0. ] [-9.7553843 16.89682125 0. ] [ 0. 0. 33.55798309]] Unrelaxed Cell Vector: [19.510768599280002, -9.755384299640001, 16.89682125433621, 0.0, 0.0, 33.55798309276] Unrelaxed Cell Energy: -212.332025685 Energy of Unrelaxed Cell With Vacancy: -212.332025685 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:17:10 -211.712982 0.0429 FIRE: 1 00:17:10 -211.713106 0.0421 FIRE: 2 00:17:10 -211.713344 0.0406 FIRE: 3 00:17:10 -211.713679 0.0383 FIRE: 4 00:17:10 -211.714087 0.0353 FIRE: 5 00:17:10 -211.714538 0.0317 FIRE: 6 00:17:10 -211.715002 0.0276 FIRE: 7 00:17:10 -211.715450 0.0231 FIRE: 8 00:17:10 -211.715897 0.0178 FIRE: 9 00:17:10 -211.716305 0.0118 FIRE: 10 00:17:10 -211.716632 0.0082 FIRE: 11 00:17:10 -211.716854 0.0082 FIRE: 12 00:17:10 -211.716972 0.0075 FIRE: 13 00:17:10 -211.717019 0.0111 FIRE: 14 00:17:10 -211.717032 0.0109 FIRE: 15 00:17:10 -211.717057 0.0105 FIRE: 16 00:17:10 -211.717093 0.0098 FIRE: 17 00:17:10 -211.717137 0.0090 FIRE: 18 00:17:10 -211.717187 0.0080 FIRE: 19 00:17:10 -211.717239 0.0069 FIRE: 20 00:17:10 -211.717291 0.0056 FIRE: 21 00:17:10 -211.717345 0.0041 FIRE: 22 00:17:10 -211.717395 0.0032 FIRE: 23 00:17:10 -211.717438 0.0030 FIRE: 24 00:17:10 -211.717468 0.0030 FIRE: 25 00:17:10 -211.717486 0.0036 FIRE: 26 00:17:10 -211.717496 0.0050 FIRE: 27 00:17:10 -211.717507 0.0058 FIRE: 28 00:17:11 -211.717527 0.0059 FIRE: 29 00:17:11 -211.717558 0.0052 FIRE: 30 00:17:11 -211.717597 0.0036 FIRE: 31 00:17:11 -211.717634 0.0021 FIRE: 32 00:17:11 -211.717654 0.0014 FIRE: 33 00:17:11 -211.717657 0.0031 FIRE: 34 00:17:11 -211.717660 0.0030 FIRE: 35 00:17:11 -211.717665 0.0027 FIRE: 36 00:17:11 -211.717672 0.0022 FIRE: 37 00:17:11 -211.717679 0.0017 FIRE: 38 00:17:11 -211.717685 0.0011 FIRE: 39 00:17:11 -211.717690 0.0007 Relaxation Completed. Steps: 39 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.960811 Iterations: 220 Function evaluations: 458 Current VFE: -2.96081054544 Energy of Supercell: -212.332025685 Unrelaxed Cell Volume: 11063.0592646 Current Relaxed Cell Volume: 10659.5888779 Current Relaxation Volume: 403.470386715 Current Cell: [[ 1.96062889e+01 0.00000000e+00 0.00000000e+00] [-9.80314423e+00 1.69795450e+01 0.00000000e+00] [ 6.17555815e-05 1.15593131e-04 3.20198290e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:17:26 -214.983314 0.0377 FIRE: 1 00:17:26 -214.983408 0.0371 FIRE: 2 00:17:26 -214.983588 0.0357 FIRE: 3 00:17:26 -214.983845 0.0338 FIRE: 4 00:17:26 -214.984160 0.0313 FIRE: 5 00:17:26 -214.984515 0.0284 FIRE: 6 00:17:26 -214.984889 0.0251 FIRE: 7 00:17:26 -214.985262 0.0215 FIRE: 8 00:17:26 -214.985652 0.0175 FIRE: 9 00:17:26 -214.986035 0.0132 FIRE: 10 00:17:26 -214.986381 0.0092 FIRE: 11 00:17:26 -214.986667 0.0074 FIRE: 12 00:17:26 -214.986875 0.0076 FIRE: 13 00:17:26 -214.987004 0.0081 FIRE: 14 00:17:26 -214.987056 0.0087 FIRE: 15 00:17:26 -214.987065 0.0085 FIRE: 16 00:17:26 -214.987082 0.0082 FIRE: 17 00:17:26 -214.987106 0.0077 FIRE: 18 00:17:26 -214.987136 0.0070 FIRE: 19 00:17:26 -214.987170 0.0062 FIRE: 20 00:17:26 -214.987205 0.0053 FIRE: 21 00:17:26 -214.987240 0.0043 FIRE: 22 00:17:26 -214.987276 0.0032 FIRE: 23 00:17:26 -214.987311 0.0024 FIRE: 24 00:17:26 -214.987340 0.0017 FIRE: 25 00:17:26 -214.987361 0.0013 FIRE: 26 00:17:26 -214.987373 0.0025 FIRE: 27 00:17:26 -214.987379 0.0035 FIRE: 28 00:17:26 -214.987380 0.0034 FIRE: 29 00:17:26 -214.987382 0.0033 FIRE: 30 00:17:26 -214.987385 0.0032 FIRE: 31 00:17:26 -214.987389 0.0030 FIRE: 32 00:17:26 -214.987393 0.0028 FIRE: 33 00:17:26 -214.987397 0.0025 FIRE: 34 00:17:26 -214.987402 0.0022 FIRE: 35 00:17:26 -214.987407 0.0019 FIRE: 36 00:17:26 -214.987412 0.0015 FIRE: 37 00:17:26 -214.987418 0.0011 FIRE: 38 00:17:26 -214.987423 0.0007 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.964924 Iterations: 198 Function evaluations: 408 Current VFE: -2.96492400822 Energy of Supercell: -212.332025685 Unrelaxed Cell Volume: 11063.0592646 Current Relaxed Cell Volume: 10659.2412879 Current Relaxation Volume: 403.817976639 Current Cell: [[ 1.96065124e+01 0.00000000e+00 0.00000000e+00] [-9.80325633e+00 1.69797387e+01 0.00000000e+00] [ 6.32283257e-05 1.15871130e-04 3.20180548e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 00:17:44 -214.987428 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -2.964924 Iterations: 275 Function evaluations: 529 Step Time Energy fmax FIRE: 0 00:18:10 -214.987428 0.0007 FIRE: 1 00:18:10 -214.987428 0.0007 FIRE: 2 00:18:10 -214.987429 0.0007 FIRE: 3 00:18:10 -214.987429 0.0007 FIRE: 4 00:18:10 -214.987430 0.0006 FIRE: 5 00:18:10 -214.987432 0.0006 FIRE: 6 00:18:10 -214.987433 0.0006 FIRE: 7 00:18:10 -214.987435 0.0006 FIRE: 8 00:18:10 -214.987437 0.0006 FIRE: 9 00:18:10 -214.987439 0.0006 FIRE: 10 00:18:10 -214.987442 0.0006 FIRE: 11 00:18:10 -214.987445 0.0005 FIRE: 12 00:18:10 -214.987449 0.0005 FIRE: 13 00:18:10 -214.987453 0.0005 FIRE: 14 00:18:10 -214.987458 0.0004 FIRE: 15 00:18:10 -214.987463 0.0004 FIRE: 16 00:18:10 -214.987467 0.0003 FIRE: 17 00:18:10 -214.987472 0.0002 FIRE: 18 00:18:10 -214.987474 0.0001 FIRE: 19 00:18:10 -214.987476 0.0001 Optimization terminated successfully. Current function value: -2.964971 Iterations: 427 Function evaluations: 805 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -2.96497141416 Vacancy Formation Energy (unrelaxed): 0.309521903333 Unrelaxed Cell Volume: 11063.0592646 Relaxed Cell Volume: 10659.2412879 Relaxation Volume: 403.817976639 Relaxed Cell Vector: [19.606536635164975, -9.803268702123226, 16.979758281196833, 4.0518047130609637e-07, 1.0371120996783084e-07, 32.017953428278375] Unrelaxed Cell Vector: [19.510768599280002, -9.755384299640001, 16.89682125433621, 0.0, 0.0, 33.55798309276] Relaxed Cell: [[ 1.96065366e+01 0.00000000e+00 0.00000000e+00] [-9.80326870e+00 1.69797583e+01 0.00000000e+00] [ 4.05180471e-07 1.03711210e-07 3.20179534e+01]] Unrelaxed Cell: [[19.5107686 0. 0. ] [-9.7553843 16.89682125 0. ] [ 0. 0. 33.55798309]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.3095219033300509, 0.3095219033324952, 0.3095219033325236] Formation Energy By Size: [-0.8803109187124107, -1.7505288860535018, -2.964971414163898] Relaxation Volume By Size: [147.5187205504826, 254.50675664384198, 403.8179766391713] [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: [0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, -7.25237784e-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: [-0.88031092 -1.75052889] Fitting Results: (array([ -2.94588324, 258.19653976]), 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: [147.51872055 254.50675664] Fitting Results: (array([ 401.46834468, -31743.70301671]), 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: [0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, -1.65786034e-11]), 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: [-1.75052889 -2.96497141] Fitting Results: (array([ -5.03047997, 708.46943325]), 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: [254.50675664 403.81797664] Fitting Results: (array([ 657.76461852, -87103.69816546]), 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: [0.3095219 0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, -5.19535212e-10]), array([4.1748516e-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: [-0.88031092 -1.75052889 -2.96497141] Fitting Results: (array([ -3.88040289, 388.8945476 ]), array([0.16854984]), 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: [147.51872055 254.50675664 403.81797664] Fitting Results: (array([ 516.3653419 , -47812.71624089]), array([2547.82050873]), 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: [0.3095219 0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, 3.78410871e-09, -1.83464938e-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: [-0.88031092 -1.75052889 -2.96497141] Fitting Results: (array([-7.21594428e+00, 3.12340750e+03, -1.16572666e+04]), 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: [147.51872055 254.50675664 403.81797664] Fitting Results: (array([ 9.26462325e+02, -3.84014664e+05, 1.43323357e+06]), 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: [0.3095219 0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, 1.71719059e-09, -4.30088853e-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: [-0.88031092 -1.75052889 -2.96497141] Fitting Results: (array([-6.61625980e+00, 1.81009848e+03, -2.73276218e+04]), 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: [147.51872055 254.50675664 403.81797664] Fitting Results: (array([ 8.52732526e+02, -2.22546404e+05, 3.35986695e+06]), 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: [0.3095219 0.3095219 0.3095219] Fitting Results: (array([ 3.09521903e-01, 1.03500304e-09, -1.39373366e-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: [-0.88031092 -1.75052889 -2.96497141] Fitting Results: (array([-6.22577626e+00, 1.37664006e+03, -8.85571115e+04]), 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: [147.51872055 254.50675664 403.81797664] Fitting Results: (array([ 8.04723491e+02, -1.69253708e+05, 1.08878890e+07]), 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: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([0.3095219033358528, 0.30952190333257196]) list([0.309521903334382]) list([0.30952190332913243]) list([0.3095219033300761]) list([0.30952190333069085])] Formation Energy Fits By Size: [list([-2.9458832367967576, -5.030479965910714]) list([-3.8804028886255053]) list([-7.2159442786914685]) list([-6.6162597967545125]) list([-6.225776255540269])] Relaxation Volume Fits By Size: [list([401.46834468417075, 657.7646185209912]) list([516.3653419047289]) list([926.4623249628188]) list([852.7325257879276]) list([804.7234911338464])] [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" 0.30952190333257196 "source-unit" "eV" "source-std-uncert-value" 4.740594400232125e-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" 2.7872526570400002 "source-unit" "angstrom" } "host-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-c" { "source-value" 4.79399758468 "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" 0.3095219033305356 "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" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79399758468 "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" -5.030479965910714 "source-unit" "eV" "source-std-uncert-value" 2.185464313294907 } "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" 2.7872526570400002 "source-unit" "angstrom" } "host-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-c" { "source-value" 4.79399758468 "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" 0.3095219033305356 "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" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.79399758468 "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" 657.7646185209912 "source-unit" "angstrom^3" "source-std-uncert-value" 268.69770656836613 } "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" 2.7872526570400002 "source-unit" "angstrom" } "host-b" { "source-value" 2.7872526570400002 "source-unit" "angstrom" } "host-c" { "source-value" 4.79399758468 "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" ] } } ]