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: Ni fcc EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_001 [3.518474787473679] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.07389915 0. 0. ] [ 0. 14.07389915 0. ] [ 0. 0. 14.07389915]] Unrelaxed Cell Vector: [14.073899149894716, 0.0, 14.073899149894716, 0.0, 0.0, 14.073899149894716] Unrelaxed Cell Energy: -1112.5055163718043 Energy of Unrelaxed Cell With Vacancy: -1112.5055163718043 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:19:42 -1106.354948 0.733233 FIRE: 1 11:19:42 -1106.419483 0.649160 FIRE: 2 11:19:42 -1106.519495 0.488328 FIRE: 3 11:19:42 -1106.609786 0.266910 FIRE: 4 11:19:42 -1106.650907 0.098335 FIRE: 5 11:19:42 -1106.636680 0.212238 FIRE: 6 11:19:42 -1106.638845 0.204260 FIRE: 7 11:19:42 -1106.642868 0.188606 FIRE: 8 11:19:42 -1106.648182 0.165869 FIRE: 9 11:19:42 -1106.654046 0.136920 FIRE: 10 11:19:42 -1106.659654 0.102890 FIRE: 11 11:19:42 -1106.664265 0.065166 FIRE: 12 11:19:42 -1106.667323 0.033161 FIRE: 13 11:19:42 -1106.668631 0.017472 FIRE: 14 11:19:42 -1106.668048 0.057229 FIRE: 15 11:19:42 -1106.668110 0.056489 FIRE: 16 11:19:42 -1106.668231 0.055018 FIRE: 17 11:19:42 -1106.668403 0.052838 FIRE: 18 11:19:42 -1106.668620 0.049980 FIRE: 19 11:19:42 -1106.668868 0.046486 FIRE: 20 11:19:42 -1106.669137 0.042407 FIRE: 21 11:19:42 -1106.669413 0.037804 FIRE: 22 11:19:42 -1106.669712 0.032195 FIRE: 23 11:19:42 -1106.670014 0.025497 FIRE: 24 11:19:42 -1106.670294 0.017703 FIRE: 25 11:19:42 -1106.670524 0.008965 FIRE: 26 11:19:42 -1106.670680 0.009701 FIRE: 27 11:19:42 -1106.670764 0.011902 FIRE: 28 11:19:43 -1106.670804 0.016220 FIRE: 29 11:19:43 -1106.670813 0.015974 FIRE: 30 11:19:43 -1106.670831 0.015486 FIRE: 31 11:19:43 -1106.670856 0.014762 FIRE: 32 11:19:43 -1106.670889 0.013813 FIRE: 33 11:19:43 -1106.670926 0.012655 FIRE: 34 11:19:43 -1106.670967 0.011304 FIRE: 35 11:19:43 -1106.671009 0.009784 FIRE: 36 11:19:43 -1106.671055 0.007935 FIRE: 37 11:19:43 -1106.671102 0.006354 FIRE: 38 11:19:43 -1106.671147 0.005052 FIRE: 39 11:19:43 -1106.671186 0.004913 FIRE: 40 11:19:43 -1106.671216 0.004629 FIRE: 41 11:19:43 -1106.671235 0.005321 FIRE: 42 11:19:43 -1106.671247 0.007528 FIRE: 43 11:19:43 -1106.671260 0.008889 FIRE: 44 11:19:43 -1106.671278 0.009142 FIRE: 45 11:19:43 -1106.671300 0.008068 FIRE: 46 11:19:43 -1106.671321 0.005553 FIRE: 47 11:19:43 -1106.671326 0.002133 FIRE: 48 11:19:43 -1106.671327 0.002084 FIRE: 49 11:19:43 -1106.671328 0.001987 FIRE: 50 11:19:43 -1106.671330 0.001847 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482842 Iterations: 266 Function evaluations: 522 Current VFE: 1.482842037376713 Energy of Supercell: -1112.5055163718043 Unrelaxed Cell Volume: 2787.6824692505006 Current Relaxed Cell Volume: 2782.53953114609 Current Relaxation Volume: 5.142938104410405 Current Cell: [[1.40652373e+01 0.00000000e+00 0.00000000e+00] [4.44199908e-06 1.40652398e+01 0.00000000e+00] [7.29598134e-05 7.86896955e-05 1.40652397e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:19:50 -1106.676950 0.009162 FIRE: 1 11:19:50 -1106.676973 0.007966 FIRE: 2 11:19:50 -1106.677010 0.005750 FIRE: 3 11:19:50 -1106.677050 0.002970 FIRE: 4 11:19:50 -1106.677081 0.002048 FIRE: 5 11:19:50 -1106.677098 0.002809 FIRE: 6 11:19:50 -1106.677104 0.004318 FIRE: 7 11:19:50 -1106.677105 0.004170 FIRE: 8 11:19:50 -1106.677107 0.003879 FIRE: 9 11:19:50 -1106.677109 0.003456 FIRE: 10 11:19:50 -1106.677112 0.002919 FIRE: 11 11:19:50 -1106.677115 0.002289 FIRE: 12 11:19:50 -1106.677117 0.001595 FIRE: 13 11:19:50 -1106.677119 0.000872 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482669 Iterations: 160 Function evaluations: 354 Current VFE: 1.4826690475285886 Energy of Supercell: -1112.5055163718043 Unrelaxed Cell Volume: 2787.6824692505006 Current Relaxed Cell Volume: 2782.4133927567673 Current Relaxation Volume: 5.269076493733337 Current Cell: [[1.40650260e+01 0.00000000e+00 0.00000000e+00] [4.53534984e-06 1.40650262e+01 0.00000000e+00] [7.36698411e-05 7.78547717e-05 1.40650270e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:19:54 -1106.677123 0.000707 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.482669 Iterations: 194 Function evaluations: 403 Step Time Energy fmax FIRE: 0 11:19:59 -1106.677123 0.000707 FIRE: 1 11:19:59 -1106.677123 0.000673 FIRE: 2 11:19:59 -1106.677124 0.000605 FIRE: 3 11:19:59 -1106.677125 0.000509 FIRE: 4 11:19:59 -1106.677127 0.000401 FIRE: 5 11:19:59 -1106.677128 0.000313 FIRE: 6 11:19:59 -1106.677128 0.000234 FIRE: 7 11:19:59 -1106.677129 0.000326 FIRE: 8 11:19:59 -1106.677129 0.000326 FIRE: 9 11:19:59 -1106.677129 0.000316 FIRE: 10 11:19:59 -1106.677129 0.000295 FIRE: 11 11:19:59 -1106.677129 0.000266 FIRE: 12 11:19:59 -1106.677129 0.000228 FIRE: 13 11:19:59 -1106.677129 0.000183 FIRE: 14 11:19:59 -1106.677129 0.000133 FIRE: 15 11:19:59 -1106.677129 0.000080 FIRE: 16 11:19:59 -1106.677129 0.000049 FIRE: 17 11:19:59 -1106.677129 0.000040 FIRE: 18 11:19:59 -1106.677129 0.000091 FIRE: 19 11:19:59 -1106.677129 0.000089 FIRE: 20 11:19:59 -1106.677129 0.000087 Optimization terminated successfully. Current function value: 1.482663 Iterations: 233 Function evaluations: 520 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.4826628358939615 Vacancy Formation Energy (unrelaxed): 1.8048436000119636 Unrelaxed Cell Volume: 2787.6824692505006 Relaxed Cell Volume: 2782.4133927567673 Relaxation Volume: 5.269076493733337 Relaxed Cell Vector: [14.06501130039856, 7.852821245550753e-06, 14.065012054086841, 1.2146416109970456e-06, -6.858694764428522e-07, 14.065011614435637] Unrelaxed Cell Vector: [14.073899149894716, 0.0, 14.073899149894716, 0.0, 0.0, 14.073899149894716] Relaxed Cell: [[ 1.40650113e+01 0.00000000e+00 0.00000000e+00] [ 7.85282125e-06 1.40650121e+01 0.00000000e+00] [ 1.21464161e-06 -6.85869476e-07 1.40650116e+01]] Unrelaxed Cell: [[14.07389915 0. 0. ] [ 0. 14.07389915 0. ] [ 0. 0. 14.07389915]] Supercell Size: 5 Unrelaxed Cell: [[17.59237394 0. 0. ] [ 0. 17.59237394 0. ] [ 0. 0. 17.59237394]] Unrelaxed Cell Vector: [17.592373937368396, 0.0, 17.592373937368396, 0.0, 0.0, 17.592373937368396] Unrelaxed Cell Energy: -2172.86233666347 Energy of Unrelaxed Cell With Vacancy: -2172.86233666347 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:05 -2166.711768 0.733233 FIRE: 1 11:20:05 -2166.776304 0.649160 FIRE: 2 11:20:05 -2166.876315 0.488327 FIRE: 3 11:20:05 -2166.966604 0.266907 FIRE: 4 11:20:05 -2167.007723 0.098313 FIRE: 5 11:20:05 -2166.993505 0.212266 FIRE: 6 11:20:05 -2166.995673 0.204289 FIRE: 7 11:20:05 -2166.999702 0.188637 FIRE: 8 11:20:05 -2167.005028 0.165902 FIRE: 9 11:20:05 -2167.010907 0.136958 FIRE: 10 11:20:05 -2167.016537 0.102935 FIRE: 11 11:20:05 -2167.021176 0.065226 FIRE: 12 11:20:05 -2167.024271 0.033029 FIRE: 13 11:20:05 -2167.025638 0.017305 FIRE: 14 11:20:05 -2167.025143 0.057083 FIRE: 15 11:20:05 -2167.025208 0.056345 FIRE: 16 11:20:05 -2167.025333 0.054878 FIRE: 17 11:20:05 -2167.025513 0.052705 FIRE: 18 11:20:05 -2167.025739 0.049856 FIRE: 19 11:20:05 -2167.026000 0.046374 FIRE: 20 11:20:05 -2167.026284 0.042312 FIRE: 21 11:20:05 -2167.026578 0.037733 FIRE: 22 11:20:05 -2167.026900 0.032160 FIRE: 23 11:20:05 -2167.027232 0.025521 FIRE: 24 11:20:05 -2167.027553 0.017821 FIRE: 25 11:20:05 -2167.027836 0.009230 FIRE: 26 11:20:05 -2167.028063 0.010228 FIRE: 27 11:20:05 -2167.028235 0.012567 FIRE: 28 11:20:05 -2167.028384 0.015649 FIRE: 29 11:20:05 -2167.028554 0.020670 FIRE: 30 11:20:05 -2167.028784 0.022650 FIRE: 31 11:20:05 -2167.029074 0.020920 FIRE: 32 11:20:05 -2167.029364 0.015113 FIRE: 33 11:20:05 -2167.029539 0.005538 FIRE: 34 11:20:05 -2167.029508 0.008403 FIRE: 35 11:20:05 -2167.029516 0.008090 FIRE: 36 11:20:05 -2167.029532 0.007478 FIRE: 37 11:20:05 -2167.029553 0.006596 FIRE: 38 11:20:05 -2167.029574 0.005484 FIRE: 39 11:20:05 -2167.029594 0.004196 FIRE: 40 11:20:05 -2167.029609 0.002800 FIRE: 41 11:20:05 -2167.029617 0.001642 FIRE: 42 11:20:05 -2167.029621 0.002622 FIRE: 43 11:20:05 -2167.029621 0.003500 FIRE: 44 11:20:05 -2167.029622 0.003447 FIRE: 45 11:20:05 -2167.029623 0.003342 FIRE: 46 11:20:05 -2167.029624 0.003187 FIRE: 47 11:20:05 -2167.029626 0.002984 FIRE: 48 11:20:05 -2167.029628 0.002738 FIRE: 49 11:20:06 -2167.029630 0.002452 FIRE: 50 11:20:06 -2167.029632 0.002131 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484069 Iterations: 275 Function evaluations: 537 Current VFE: 1.484069026769248 Energy of Supercell: -2172.86233666347 Unrelaxed Cell Volume: 5444.692322754878 Current Relaxed Cell Volume: 5439.410093832225 Current Relaxation Volume: 5.2822289226523935 Current Cell: [[1.75866836e+01 0.00000000e+00 0.00000000e+00] [8.29982024e-06 1.75866818e+01 0.00000000e+00] [3.78582009e-05 5.82925425e-05 1.75866834e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:12 -2167.032543 0.005478 FIRE: 1 11:20:12 -2167.032551 0.004689 FIRE: 2 11:20:12 -2167.032564 0.003407 FIRE: 3 11:20:13 -2167.032577 0.002128 FIRE: 4 11:20:13 -2167.032588 0.001263 FIRE: 5 11:20:13 -2167.032593 0.002210 FIRE: 6 11:20:13 -2167.032596 0.003038 FIRE: 7 11:20:13 -2167.032596 0.002932 FIRE: 8 11:20:13 -2167.032597 0.002725 FIRE: 9 11:20:13 -2167.032598 0.002425 FIRE: 10 11:20:13 -2167.032599 0.002044 FIRE: 11 11:20:13 -2167.032600 0.001598 FIRE: 12 11:20:13 -2167.032601 0.001107 FIRE: 13 11:20:13 -2167.032601 0.000598 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484010 Iterations: 160 Function evaluations: 355 Current VFE: 1.4840100680962678 Energy of Supercell: -2172.86233666347 Unrelaxed Cell Volume: 5444.692322754878 Current Relaxed Cell Volume: 5439.335965710177 Current Relaxation Volume: 5.356357044700417 Current Cell: [[1.75866038e+01 0.00000000e+00 0.00000000e+00] [8.47596905e-06 1.75866027e+01 0.00000000e+00] [3.79908227e-05 5.84227780e-05 1.75866027e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:18 -2167.032602 0.000519 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484010 Iterations: 197 Function evaluations: 416 Step Time Energy fmax FIRE: 0 11:20:24 -2167.032602 0.000519 FIRE: 1 11:20:24 -2167.032602 0.000468 FIRE: 2 11:20:24 -2167.032603 0.000405 FIRE: 3 11:20:24 -2167.032603 0.000354 FIRE: 4 11:20:24 -2167.032604 0.000296 FIRE: 5 11:20:24 -2167.032604 0.000237 FIRE: 6 11:20:24 -2167.032605 0.000243 FIRE: 7 11:20:24 -2167.032605 0.000255 FIRE: 8 11:20:24 -2167.032606 0.000218 FIRE: 9 11:20:24 -2167.032606 0.000123 FIRE: 10 11:20:24 -2167.032606 0.000101 FIRE: 11 11:20:24 -2167.032606 0.000097 FIRE: 12 11:20:24 -2167.032606 0.000087 FIRE: 13 11:20:24 -2167.032606 0.000074 FIRE: 14 11:20:24 -2167.032606 0.000057 FIRE: 15 11:20:24 -2167.032606 0.000053 FIRE: 16 11:20:24 -2167.032606 0.000055 FIRE: 17 11:20:24 -2167.032606 0.000055 FIRE: 18 11:20:24 -2167.032606 0.000053 FIRE: 19 11:20:24 -2167.032606 0.000049 FIRE: 20 11:20:24 -2167.032606 0.000047 Optimization terminated successfully. Current function value: 1.484006 Iterations: 300 Function evaluations: 605 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.4840059810330786 Vacancy Formation Energy (unrelaxed): 1.8048436000017318 Unrelaxed Cell Volume: 5444.692322754878 Relaxed Cell Volume: 5439.335965710177 Relaxation Volume: 5.356357044700417 Relaxed Cell Vector: [17.586596151499716, 1.3569191248621491e-05, 17.586596581540924, -5.752521635179442e-07, 1.0723380886741107e-06, 17.586594946796758] Unrelaxed Cell Vector: [17.592373937368396, 0.0, 17.592373937368396, 0.0, 0.0, 17.592373937368396] Relaxed Cell: [[ 1.75865962e+01 0.00000000e+00 0.00000000e+00] [ 1.35691912e-05 1.75865966e+01 0.00000000e+00] [-5.75252164e-07 1.07233809e-06 1.75865949e+01]] Unrelaxed Cell: [[17.59237394 0. 0. ] [ 0. 17.59237394 0. ] [ 0. 0. 17.59237394]] Supercell Size: 6 Unrelaxed Cell: [[21.11084872 0. 0. ] [ 0. 21.11084872 0. ] [ 0. 0. 21.11084872]] Unrelaxed Cell Vector: [21.110848724842075, 0.0, 21.110848724842075, 0.0, 0.0, 21.110848724842075] Unrelaxed Cell Energy: -3754.706117751369 Energy of Unrelaxed Cell With Vacancy: -3754.706117751369 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:34 -3748.555549 0.733233 FIRE: 1 11:20:34 -3748.620085 0.649160 FIRE: 2 11:20:34 -3748.720096 0.488327 FIRE: 3 11:20:34 -3748.810385 0.266907 FIRE: 4 11:20:34 -3748.851504 0.098313 FIRE: 5 11:20:34 -3748.837285 0.212266 FIRE: 6 11:20:34 -3748.839453 0.204289 FIRE: 7 11:20:34 -3748.843482 0.188636 FIRE: 8 11:20:34 -3748.848807 0.165902 FIRE: 9 11:20:34 -3748.854686 0.136957 FIRE: 10 11:20:34 -3748.860316 0.102935 FIRE: 11 11:20:34 -3748.864955 0.065226 FIRE: 12 11:20:34 -3748.868051 0.033040 FIRE: 13 11:20:34 -3748.869421 0.017297 FIRE: 14 11:20:34 -3748.868935 0.057078 FIRE: 15 11:20:34 -3748.868999 0.056339 FIRE: 16 11:20:34 -3748.869125 0.054873 FIRE: 17 11:20:34 -3748.869307 0.052699 FIRE: 18 11:20:34 -3748.869534 0.049850 FIRE: 19 11:20:34 -3748.869798 0.046368 FIRE: 20 11:20:34 -3748.870084 0.042306 FIRE: 21 11:20:34 -3748.870381 0.037729 FIRE: 22 11:20:34 -3748.870707 0.032159 FIRE: 23 11:20:34 -3748.871045 0.025525 FIRE: 24 11:20:34 -3748.871373 0.017835 FIRE: 25 11:20:34 -3748.871666 0.009261 FIRE: 26 11:20:34 -3748.871906 0.010227 FIRE: 27 11:20:34 -3748.872096 0.012591 FIRE: 28 11:20:34 -3748.872268 0.015598 FIRE: 29 11:20:34 -3748.872469 0.020642 FIRE: 30 11:20:34 -3748.872739 0.022648 FIRE: 31 11:20:34 -3748.873083 0.020937 FIRE: 32 11:20:34 -3748.873444 0.015143 FIRE: 33 11:20:34 -3748.873710 0.005624 FIRE: 34 11:20:34 -3748.873791 0.008117 FIRE: 35 11:20:34 -3748.873802 0.007803 FIRE: 36 11:20:34 -3748.873821 0.007190 FIRE: 37 11:20:34 -3748.873846 0.006308 FIRE: 38 11:20:34 -3748.873874 0.005199 FIRE: 39 11:20:34 -3748.873901 0.003921 FIRE: 40 11:20:34 -3748.873925 0.002550 FIRE: 41 11:20:34 -3748.873943 0.001539 FIRE: 42 11:20:34 -3748.873959 0.002460 FIRE: 43 11:20:34 -3748.873973 0.003323 FIRE: 44 11:20:34 -3748.873988 0.003716 FIRE: 45 11:20:34 -3748.874005 0.003484 FIRE: 46 11:20:34 -3748.874025 0.002544 FIRE: 47 11:20:34 -3748.874041 0.001815 FIRE: 48 11:20:34 -3748.874047 0.001312 FIRE: 49 11:20:34 -3748.874048 0.001275 FIRE: 50 11:20:34 -3748.874049 0.001204 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484627 Iterations: 353 Function evaluations: 643 Current VFE: 1.4846267629350223 Energy of Supercell: -3754.706117751369 Unrelaxed Cell Volume: 9408.428333720436 Current Relaxed Cell Volume: 9403.043676411984 Current Relaxation Volume: 5.384657308452006 Current Cell: [[ 2.11068212e+01 0.00000000e+00 0.00000000e+00] [-5.40541390e-06 2.11068195e+01 0.00000000e+00] [-2.43783579e-05 2.13487108e-05 2.11068210e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:49 -3748.875766 0.004009 FIRE: 1 11:20:49 -3748.875769 0.003583 FIRE: 2 11:20:49 -3748.875774 0.002779 FIRE: 3 11:20:49 -3748.875777 0.001694 FIRE: 4 11:20:49 -3748.875780 0.000607 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484614 Iterations: 160 Function evaluations: 358 Current VFE: 1.4846135376774328 Energy of Supercell: -3754.706117751369 Unrelaxed Cell Volume: 9408.428333720436 Current Relaxed Cell Volume: 9403.020784936463 Current Relaxation Volume: 5.407548783972743 Current Cell: [[ 2.11068020e+01 0.00000000e+00 0.00000000e+00] [-5.55714584e-06 2.11068033e+01 0.00000000e+00] [-2.38065980e-05 2.17308096e-05 2.11068050e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 11:20:57 -3748.875780 0.000600 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.484614 Iterations: 177 Function evaluations: 378 Step Time Energy fmax FIRE: 0 11:21:06 -3748.875780 0.000601 FIRE: 1 11:21:06 -3748.875780 0.000524 FIRE: 2 11:21:06 -3748.875781 0.000435 FIRE: 3 11:21:06 -3748.875781 0.000381 FIRE: 4 11:21:06 -3748.875782 0.000302 FIRE: 5 11:21:06 -3748.875782 0.000319 FIRE: 6 11:21:06 -3748.875783 0.000339 FIRE: 7 11:21:06 -3748.875783 0.000286 FIRE: 8 11:21:06 -3748.875784 0.000208 FIRE: 9 11:21:06 -3748.875784 0.000325 FIRE: 10 11:21:06 -3748.875784 0.000380 FIRE: 11 11:21:06 -3748.875784 0.000331 FIRE: 12 11:21:06 -3748.875784 0.000156 FIRE: 13 11:21:06 -3748.875784 0.000148 FIRE: 14 11:21:06 -3748.875784 0.000132 FIRE: 15 11:21:06 -3748.875784 0.000111 FIRE: 16 11:21:06 -3748.875784 0.000086 FIRE: 17 11:21:06 -3748.875784 0.000068 FIRE: 18 11:21:06 -3748.875784 0.000059 FIRE: 19 11:21:06 -3748.875784 0.000050 FIRE: 20 11:21:06 -3748.875784 0.000035 Optimization terminated successfully. Current function value: 1.484609 Iterations: 301 Function evaluations: 608 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.4846086829134038 Vacancy Formation Energy (unrelaxed): 1.8048435999894537 Unrelaxed Cell Volume: 9408.428333720436 Relaxed Cell Volume: 9403.020784936463 Relaxation Volume: 5.407548783972743 Relaxed Cell Vector: [21.106808260960964, -1.1677311576510654e-05, 21.106809455137913, -1.0115155490857739e-06, 7.4821591509704825e-06, 21.10680941363629] Unrelaxed Cell Vector: [21.110848724842075, 0.0, 21.110848724842075, 0.0, 0.0, 21.110848724842075] Relaxed Cell: [[ 2.11068083e+01 0.00000000e+00 0.00000000e+00] [-1.16773116e-05 2.11068095e+01 0.00000000e+00] [-1.01151555e-06 7.48215915e-06 2.11068094e+01]] Unrelaxed Cell: [[21.11084872 0. 0. ] [ 0. 21.11084872 0. ] [ 0. 0. 21.11084872]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8048436000119636, 1.8048436000017318, 1.8048435999894537] Formation Energy By Size: [1.4826628358939615, 1.4840059810330786, 1.4846086829134038] Relaxation Volume By Size: [5.269076493733337, 5.356357044700417, 5.407548783972743] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.8048436 1.8048436] Fitting Results: (array([1.80484360e+00, 1.34185763e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.48266284 1.48400598] Fitting Results: (array([ 1.48541518, -0.17615018]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [5.26907649 5.35635704] Fitting Results: (array([ 5.44793008, -11.44662964]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8048436 1.8048436] Fitting Results: (array([1.80484360e+00, 3.64295958e-09]), 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: [1.48400598 1.48460868] Fitting Results: (array([ 1.48543657, -0.17882363]), 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: [5.35635704 5.40754878] Fitting Results: (array([ 5.47786711, -15.18875781]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8048436 1.8048436 1.8048436] Fitting Results: (array([1.80484360e+00, 1.92704654e-09]), array([1.83670885e-23]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.48266284 1.48400598 1.48460868] Fitting Results: (array([ 1.48542459, -0.17683004]), array([2.47923175e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [5.26907649 5.35635704 5.40754878] Fitting Results: (array([ 5.46109672, -12.3982451 ]), array([4.85746244e-05]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.8048436 1.8048436 1.8048436] Fitting Results: (array([ 1.80484360e+00, 1.36229517e-08, -4.06040739e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.48266284 1.48400598 1.48460868] Fitting Results: (array([ 1.48545385, -0.19041856, 0.04717458]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [5.26907649 5.35635704 5.40754878] Fitting Results: (array([ 5.50205464, -31.41859072, 66.03195807]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.8048436 1.8048436 1.8048436] Fitting Results: (array([ 1.80484360e+00, 8.10020858e-09, -7.84879261e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.48266284 1.48400598 1.48460868] Fitting Results: (array([ 1.48544882, -0.18400213, 0.09118875]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [5.26907649 5.35635704 5.40754878] Fitting Results: (array([ 5.49501048, -22.43728642, 127.64018352]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.8048436 1.8048436 1.8048436] Fitting Results: (array([ 1.80484360e+00, 6.28608362e-09, -2.09278315e-07]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.48266284 1.48400598 1.48460868] Fitting Results: (array([ 1.48544558, -0.18189445, 0.24314348]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [5.26907649 5.35635704 5.40754878] Fitting Results: (array([ 5.49047217, -19.4870844 , 340.33670945]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] 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: [[1.8048435999909955, 1.8048435999725885], [1.8048435999829], [1.8048435999577157], [1.8048435999620476], [1.8048435999648362]] Formation Energy Fits By Size: [[1.485415182490512, 1.4854365701116528], [1.4854245890018742], [1.4854538501764154], [1.485448817684758], [1.485445575425817]] Relaxation Volume Fits By Size: [[5.447930081780629, 5.477867107149017], [5.461096715293825], [5.502054637579102], [5.495010477340768], [5.490472170462017]] [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" 1.8048435999725885 "source-unit" "eV" "source-std-uncert-value" 4.854764029028091e-06 } "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" [ "fcc" ] } "host-a" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474787473679 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.345724673327047 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518474787473679 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "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" 1.4854365701116528 "source-unit" "eV" "source-std-uncert-value" 1.7949077190168754e-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" [ "fcc" ] } "host-a" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474787473679 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" 4.345724673327047 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.518474787473679 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ni" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.477867107149017 "source-unit" "angstrom^3" "source-std-uncert-value" 0.025327369599143088 } "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" [ "fcc" ] } "host-a" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-b" { "source-value" 3.518474787473679 "source-unit" "angstrom" } "host-c" { "source-value" 3.518474787473679 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ni" ] } } ]