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 Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Ni__MO_322509103239_001 [3.5618363320800004] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.24734533 0. 0. ] [ 0. 14.24734533 0. ] [ 0. 0. 14.24734533]] Unrelaxed Cell Vector: [14.247345328320002, 0.0, 14.247345328320002, 0.0, 0.0, 14.247345328320002] Unrelaxed Cell Energy: -1008.60796032 Energy of Unrelaxed Cell With Vacancy: -1008.60796032 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:05 -1000.728211 0.7779 FIRE: 1 22:25:05 -1000.801361 0.6488 FIRE: 2 22:25:05 -1000.899503 0.4142 FIRE: 3 22:25:05 -1000.963256 0.1380 FIRE: 4 22:25:06 -1000.969777 0.1669 FIRE: 5 22:25:06 -1000.973033 0.1592 FIRE: 6 22:25:06 -1000.978848 0.1443 FIRE: 7 22:25:06 -1000.985995 0.1229 FIRE: 8 22:25:06 -1000.993016 0.0963 FIRE: 9 22:25:06 -1000.998594 0.0663 FIRE: 10 22:25:06 -1001.001940 0.0349 FIRE: 11 22:25:06 -1001.003167 0.0661 FIRE: 12 22:25:06 -1001.003199 0.0974 FIRE: 13 22:25:06 -1001.003373 0.0960 FIRE: 14 22:25:06 -1001.003708 0.0930 FIRE: 15 22:25:06 -1001.004184 0.0887 FIRE: 16 22:25:06 -1001.004769 0.0831 FIRE: 17 22:25:06 -1001.005427 0.0762 FIRE: 18 22:25:06 -1001.006118 0.0682 FIRE: 19 22:25:06 -1001.006802 0.0594 FIRE: 20 22:25:06 -1001.007506 0.0488 FIRE: 21 22:25:06 -1001.008174 0.0363 FIRE: 22 22:25:06 -1001.008747 0.0224 FIRE: 23 22:25:06 -1001.009183 0.0229 FIRE: 24 22:25:06 -1001.009496 0.0274 FIRE: 25 22:25:06 -1001.009763 0.0313 FIRE: 26 22:25:06 -1001.010094 0.0321 FIRE: 27 22:25:06 -1001.010563 0.0298 FIRE: 28 22:25:06 -1001.011146 0.0276 FIRE: 29 22:25:06 -1001.011664 0.0191 FIRE: 30 22:25:06 -1001.011835 0.0068 FIRE: 31 22:25:06 -1001.011842 0.0067 FIRE: 32 22:25:06 -1001.011857 0.0064 FIRE: 33 22:25:06 -1001.011876 0.0059 FIRE: 34 22:25:06 -1001.011899 0.0054 FIRE: 35 22:25:06 -1001.011923 0.0047 FIRE: 36 22:25:06 -1001.011945 0.0040 FIRE: 37 22:25:06 -1001.011966 0.0036 FIRE: 38 22:25:06 -1001.011985 0.0033 FIRE: 39 22:25:06 -1001.012001 0.0034 FIRE: 40 22:25:06 -1001.012016 0.0034 FIRE: 41 22:25:06 -1001.012030 0.0032 FIRE: 42 22:25:06 -1001.012042 0.0026 FIRE: 43 22:25:06 -1001.012052 0.0026 FIRE: 44 22:25:06 -1001.012054 0.0035 FIRE: 45 22:25:06 -1001.012054 0.0034 FIRE: 46 22:25:06 -1001.012055 0.0033 FIRE: 47 22:25:06 -1001.012056 0.0031 FIRE: 48 22:25:06 -1001.012057 0.0028 FIRE: 49 22:25:06 -1001.012059 0.0025 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655465 Iterations: 449 Function evaluations: 779 Current VFE: 3.65546485565 Energy of Supercell: -1008.60796032 Unrelaxed Cell Volume: 2892.02373345 Current Relaxed Cell Volume: 2890.32818758 Current Relaxation Volume: 1.69554587142 Current Cell: [[ 1.42445602e+01 0.00000000e+00 0.00000000e+00] [-1.47352802e-07 1.42445609e+01 0.00000000e+00] [ 9.64899342e-07 -1.81327824e-07 1.42445603e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:29 -1001.012621 0.0031 FIRE: 1 22:25:29 -1001.012622 0.0027 FIRE: 2 22:25:29 -1001.012625 0.0019 FIRE: 3 22:25:29 -1001.012627 0.0010 FIRE: 4 22:25:29 -1001.012629 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655457 Iterations: 160 Function evaluations: 351 Current VFE: 3.65545657642 Energy of Supercell: -1008.60796032 Unrelaxed Cell Volume: 2892.02373345 Current Relaxed Cell Volume: 2890.32326051 Current Relaxation Volume: 1.7004729361 Current Cell: [[ 1.42445515e+01 0.00000000e+00 0.00000000e+00] [-1.41911937e-07 1.42445528e+01 0.00000000e+00] [ 9.92116937e-07 -1.86475756e-07 1.42445528e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:39 -1001.012629 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.655457 Iterations: 125 Function evaluations: 294 Step Time Energy fmax FIRE: 0 22:25:48 -1001.012629 0.0008 FIRE: 1 22:25:48 -1001.012629 0.0007 FIRE: 2 22:25:48 -1001.012629 0.0006 FIRE: 3 22:25:48 -1001.012630 0.0004 FIRE: 4 22:25:48 -1001.012630 0.0004 FIRE: 5 22:25:48 -1001.012630 0.0004 FIRE: 6 22:25:48 -1001.012631 0.0003 FIRE: 7 22:25:48 -1001.012631 0.0002 FIRE: 8 22:25:48 -1001.012631 0.0002 FIRE: 9 22:25:48 -1001.012631 0.0002 FIRE: 10 22:25:48 -1001.012631 0.0002 FIRE: 11 22:25:48 -1001.012631 0.0001 FIRE: 12 22:25:48 -1001.012631 0.0001 FIRE: 13 22:25:48 -1001.012631 0.0001 FIRE: 14 22:25:48 -1001.012631 0.0001 FIRE: 15 22:25:48 -1001.012631 0.0001 FIRE: 16 22:25:48 -1001.012631 0.0001 FIRE: 17 22:25:48 -1001.012631 0.0000 FIRE: 18 22:25:48 -1001.012631 0.0000 FIRE: 19 22:25:48 -1001.012631 0.0000 Optimization terminated successfully. Current function value: 3.655455 Iterations: 171 Function evaluations: 404 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.65545461131 Vacancy Formation Energy (unrelaxed): 3.939874845 Unrelaxed Cell Volume: 2892.02373345 Relaxed Cell Volume: 2890.32326051 Relaxation Volume: 1.7004729361 Relaxed Cell Vector: [14.244549700266884, -1.4423465483483706e-07, 14.24454994144868, 9.68975188474618e-07, -1.919685486598409e-07, 14.244550265915553] Unrelaxed Cell Vector: [14.247345328320002, 0.0, 14.247345328320002, 0.0, 0.0, 14.247345328320002] Relaxed Cell: [[ 1.42445497e+01 0.00000000e+00 0.00000000e+00] [-1.44234655e-07 1.42445499e+01 0.00000000e+00] [ 9.68975188e-07 -1.91968549e-07 1.42445503e+01]] Unrelaxed Cell: [[14.24734533 0. 0. ] [ 0. 14.24734533 0. ] [ 0. 0. 14.24734533]] Supercell Size: 5 Unrelaxed Cell: [[17.80918166 0. 0. ] [ 0. 17.80918166 0. ] [ 0. 0. 17.80918166]] Unrelaxed Cell Vector: [17.8091816604, 0.0, 17.8091816604, 0.0, 0.0, 17.8091816604] Unrelaxed Cell Energy: -1969.9374225 Energy of Unrelaxed Cell With Vacancy: -1969.9374225 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:01 -1962.057673 0.7779 FIRE: 1 22:26:01 -1962.130823 0.6488 FIRE: 2 22:26:01 -1962.228958 0.4142 FIRE: 3 22:26:01 -1962.292690 0.1381 FIRE: 4 22:26:01 -1962.299210 0.1671 FIRE: 5 22:26:01 -1962.302479 0.1594 FIRE: 6 22:26:01 -1962.308319 0.1445 FIRE: 7 22:26:01 -1962.315502 0.1231 FIRE: 8 22:26:01 -1962.322569 0.0966 FIRE: 9 22:26:01 -1962.328193 0.0665 FIRE: 10 22:26:01 -1962.331569 0.0351 FIRE: 11 22:26:01 -1962.332791 0.0663 FIRE: 12 22:26:01 -1962.332767 0.0976 FIRE: 13 22:26:01 -1962.332938 0.0961 FIRE: 14 22:26:01 -1962.333268 0.0932 FIRE: 15 22:26:01 -1962.333736 0.0889 FIRE: 16 22:26:01 -1962.334314 0.0832 FIRE: 17 22:26:01 -1962.334965 0.0763 FIRE: 18 22:26:01 -1962.335650 0.0684 FIRE: 19 22:26:01 -1962.336331 0.0595 FIRE: 20 22:26:01 -1962.337037 0.0489 FIRE: 21 22:26:01 -1962.337718 0.0365 FIRE: 22 22:26:01 -1962.338318 0.0225 FIRE: 23 22:26:01 -1962.338799 0.0221 FIRE: 24 22:26:01 -1962.339177 0.0268 FIRE: 25 22:26:01 -1962.339527 0.0306 FIRE: 26 22:26:01 -1962.339957 0.0316 FIRE: 27 22:26:01 -1962.340542 0.0302 FIRE: 28 22:26:01 -1962.341262 0.0280 FIRE: 29 22:26:01 -1962.341948 0.0193 FIRE: 30 22:26:01 -1962.342331 0.0082 FIRE: 31 22:26:02 -1962.342294 0.0153 FIRE: 32 22:26:02 -1962.342323 0.0146 FIRE: 33 22:26:02 -1962.342375 0.0133 FIRE: 34 22:26:02 -1962.342443 0.0113 FIRE: 35 22:26:02 -1962.342514 0.0092 FIRE: 36 22:26:02 -1962.342580 0.0069 FIRE: 37 22:26:02 -1962.342631 0.0043 FIRE: 38 22:26:02 -1962.342664 0.0039 FIRE: 39 22:26:02 -1962.342685 0.0059 FIRE: 40 22:26:02 -1962.342700 0.0074 FIRE: 41 22:26:02 -1962.342718 0.0078 FIRE: 42 22:26:02 -1962.342747 0.0070 FIRE: 43 22:26:02 -1962.342786 0.0058 FIRE: 44 22:26:02 -1962.342818 0.0036 FIRE: 45 22:26:02 -1962.342823 0.0035 FIRE: 46 22:26:02 -1962.342824 0.0034 FIRE: 47 22:26:02 -1962.342826 0.0032 FIRE: 48 22:26:02 -1962.342829 0.0030 FIRE: 49 22:26:02 -1962.342833 0.0027 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654423 Iterations: 376 Function evaluations: 675 Current VFE: 3.65442257203 Energy of Supercell: -1969.9374225 Unrelaxed Cell Volume: 5648.48385439 Current Relaxed Cell Volume: 5646.78742213 Current Relaxation Volume: 1.69643225919 Current Cell: [[ 1.78073986e+01 0.00000000e+00 0.00000000e+00] [-3.20406496e-07 1.78073983e+01 0.00000000e+00] [ 1.98977019e-07 1.84228529e-07 1.78073989e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:26:43 -1962.343125 0.0028 FIRE: 1 22:26:43 -1962.343128 0.0025 FIRE: 2 22:26:43 -1962.343134 0.0019 FIRE: 3 22:26:44 -1962.343140 0.0015 FIRE: 4 22:26:44 -1962.343147 0.0012 FIRE: 5 22:26:44 -1962.343151 0.0007 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654396 Iterations: 145 Function evaluations: 331 Current VFE: 3.6543962675 Energy of Supercell: -1969.9374225 Unrelaxed Cell Volume: 5648.48385439 Current Relaxed Cell Volume: 5646.78094141 Current Relaxation Volume: 1.70291298104 Current Cell: [[ 1.78073918e+01 0.00000000e+00 0.00000000e+00] [-3.31319196e-07 1.78073915e+01 0.00000000e+00] [ 2.02966940e-07 1.86450801e-07 1.78073919e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:04 -1962.343151 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654396 Iterations: 96 Function evaluations: 257 Step Time Energy fmax FIRE: 0 22:27:20 -1962.343151 0.0007 FIRE: 1 22:27:20 -1962.343152 0.0007 FIRE: 2 22:27:20 -1962.343153 0.0005 FIRE: 3 22:27:20 -1962.343154 0.0005 FIRE: 4 22:27:20 -1962.343156 0.0005 FIRE: 5 22:27:20 -1962.343157 0.0005 FIRE: 6 22:27:20 -1962.343159 0.0004 FIRE: 7 22:27:20 -1962.343160 0.0002 FIRE: 8 22:27:20 -1962.343161 0.0003 FIRE: 9 22:27:20 -1962.343162 0.0002 FIRE: 10 22:27:20 -1962.343162 0.0002 FIRE: 11 22:27:20 -1962.343162 0.0001 FIRE: 12 22:27:20 -1962.343162 0.0001 FIRE: 13 22:27:20 -1962.343162 0.0001 FIRE: 14 22:27:20 -1962.343162 0.0001 FIRE: 15 22:27:21 -1962.343162 0.0001 FIRE: 16 22:27:21 -1962.343162 0.0001 FIRE: 17 22:27:21 -1962.343162 0.0001 FIRE: 18 22:27:21 -1962.343162 0.0000 FIRE: 19 22:27:21 -1962.343162 0.0000 Optimization terminated successfully. Current function value: 3.654386 Iterations: 185 Function evaluations: 430 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.65438576405 Vacancy Formation Energy (unrelaxed): 3.939874845 Unrelaxed Cell Volume: 5648.48385439 Relaxed Cell Volume: 5646.78094141 Relaxation Volume: 1.70291298104 Relaxed Cell Vector: [17.80738939384935, -3.2412259719687874e-07, 17.807388560923897, 2.079571557984842e-07, 1.914938065526709e-07, 17.807389041612453] Unrelaxed Cell Vector: [17.8091816604, 0.0, 17.8091816604, 0.0, 0.0, 17.8091816604] Relaxed Cell: [[ 1.78073894e+01 0.00000000e+00 0.00000000e+00] [-3.24122597e-07 1.78073886e+01 0.00000000e+00] [ 2.07957156e-07 1.91493807e-07 1.78073890e+01]] Unrelaxed Cell: [[17.80918166 0. 0. ] [ 0. 17.80918166 0. ] [ 0. 0. 17.80918166]] Supercell Size: 6 Unrelaxed Cell: [[21.37101799 0. 0. ] [ 0. 21.37101799 0. ] [ 0. 0. 21.37101799]] Unrelaxed Cell Vector: [21.371017992480002, 0.0, 21.371017992480002, 0.0, 0.0, 21.371017992480002] Unrelaxed Cell Energy: -3404.05186608 Energy of Unrelaxed Cell With Vacancy: -3404.05186608 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:27:46 -3396.172116 0.7779 FIRE: 1 22:27:46 -3396.245266 0.6488 FIRE: 2 22:27:46 -3396.343401 0.4142 FIRE: 3 22:27:46 -3396.407134 0.1381 FIRE: 4 22:27:46 -3396.413651 0.1671 FIRE: 5 22:27:47 -3396.416919 0.1594 FIRE: 6 22:27:47 -3396.422757 0.1445 FIRE: 7 22:27:47 -3396.429938 0.1231 FIRE: 8 22:27:47 -3396.437001 0.0966 FIRE: 9 22:27:47 -3396.442622 0.0665 FIRE: 10 22:27:47 -3396.445998 0.0351 FIRE: 11 22:27:47 -3396.447225 0.0663 FIRE: 12 22:27:47 -3396.447215 0.0976 FIRE: 13 22:27:47 -3396.447386 0.0962 FIRE: 14 22:27:47 -3396.447718 0.0932 FIRE: 15 22:27:47 -3396.448188 0.0889 FIRE: 16 22:27:47 -3396.448768 0.0832 FIRE: 17 22:27:47 -3396.449421 0.0764 FIRE: 18 22:27:47 -3396.450109 0.0684 FIRE: 19 22:27:47 -3396.450792 0.0595 FIRE: 20 22:27:47 -3396.451501 0.0489 FIRE: 21 22:27:47 -3396.452182 0.0365 FIRE: 22 22:27:47 -3396.452780 0.0226 FIRE: 23 22:27:47 -3396.453258 0.0222 FIRE: 24 22:27:47 -3396.453629 0.0269 FIRE: 25 22:27:47 -3396.453971 0.0307 FIRE: 26 22:27:47 -3396.454392 0.0316 FIRE: 27 22:27:47 -3396.454974 0.0302 FIRE: 28 22:27:47 -3396.455697 0.0280 FIRE: 29 22:27:48 -3396.456399 0.0194 FIRE: 30 22:27:48 -3396.456812 0.0072 FIRE: 31 22:27:48 -3396.456818 0.0155 FIRE: 32 22:27:48 -3396.456848 0.0148 FIRE: 33 22:27:48 -3396.456904 0.0135 FIRE: 34 22:27:48 -3396.456977 0.0115 FIRE: 35 22:27:48 -3396.457057 0.0094 FIRE: 36 22:27:48 -3396.457132 0.0071 FIRE: 37 22:27:48 -3396.457196 0.0045 FIRE: 38 22:27:48 -3396.457244 0.0041 FIRE: 39 22:27:48 -3396.457283 0.0060 FIRE: 40 22:27:48 -3396.457318 0.0075 FIRE: 41 22:27:48 -3396.457360 0.0079 FIRE: 42 22:27:48 -3396.457414 0.0069 FIRE: 43 22:27:48 -3396.457480 0.0057 FIRE: 44 22:27:48 -3396.457539 0.0036 FIRE: 45 22:27:48 -3396.457569 0.0041 FIRE: 46 22:27:48 -3396.457571 0.0077 FIRE: 47 22:27:48 -3396.457575 0.0074 FIRE: 48 22:27:49 -3396.457583 0.0068 FIRE: 49 22:27:49 -3396.457593 0.0059 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654222 Iterations: 304 Function evaluations: 569 Current VFE: 3.65422168713 Energy of Supercell: -3404.05186608 Unrelaxed Cell Volume: 9760.58010039 Current Relaxed Cell Volume: 9758.8872075 Current Relaxation Volume: 1.69289288381 Current Cell: [[ 2.13697821e+01 0.00000000e+00 0.00000000e+00] [-7.41623605e-07 2.13697820e+01 0.00000000e+00] [-1.60986663e-07 -5.12881540e-07 2.13697830e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:28:41 -3396.457770 0.0051 FIRE: 1 22:28:41 -3396.457777 0.0043 FIRE: 2 22:28:42 -3396.457789 0.0028 FIRE: 3 22:28:42 -3396.457801 0.0022 FIRE: 4 22:28:42 -3396.457811 0.0022 FIRE: 5 22:28:42 -3396.457821 0.0020 FIRE: 6 22:28:42 -3396.457831 0.0013 FIRE: 7 22:28:42 -3396.457838 0.0007 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654154 Iterations: 135 Function evaluations: 317 Current VFE: 3.65415361809 Energy of Supercell: -3404.05186608 Unrelaxed Cell Volume: 9760.58010039 Current Relaxed Cell Volume: 9758.87512306 Current Relaxation Volume: 1.70497732849 Current Cell: [[ 2.13697739e+01 0.00000000e+00 0.00000000e+00] [-7.24384509e-07 2.13697732e+01 0.00000000e+00] [-1.65004078e-07 -5.32150947e-07 2.13697736e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:29:12 -3396.457838 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.654154 Iterations: 121 Function evaluations: 304 Step Time Energy fmax FIRE: 0 22:29:41 -3396.457838 0.0007 FIRE: 1 22:29:41 -3396.457839 0.0007 FIRE: 2 22:29:41 -3396.457840 0.0007 FIRE: 3 22:29:41 -3396.457843 0.0007 FIRE: 4 22:29:41 -3396.457845 0.0006 FIRE: 5 22:29:41 -3396.457848 0.0005 FIRE: 6 22:29:41 -3396.457850 0.0005 FIRE: 7 22:29:41 -3396.457853 0.0005 FIRE: 8 22:29:41 -3396.457855 0.0005 FIRE: 9 22:29:41 -3396.457857 0.0005 FIRE: 10 22:29:41 -3396.457859 0.0003 FIRE: 11 22:29:41 -3396.457860 0.0001 FIRE: 12 22:29:42 -3396.457860 0.0003 FIRE: 13 22:29:42 -3396.457860 0.0003 FIRE: 14 22:29:42 -3396.457860 0.0002 FIRE: 15 22:29:42 -3396.457860 0.0002 FIRE: 16 22:29:42 -3396.457860 0.0001 FIRE: 17 22:29:42 -3396.457860 0.0001 FIRE: 18 22:29:42 -3396.457860 0.0001 FIRE: 19 22:29:42 -3396.457860 0.0001 Optimization terminated successfully. Current function value: 3.654131 Iterations: 177 Function evaluations: 422 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.65413108548 Vacancy Formation Energy (unrelaxed): 3.939874845 Unrelaxed Cell Volume: 9760.58010039 Relaxed Cell Volume: 9758.87512306 Relaxation Volume: 1.70497732849 Relaxed Cell Vector: [21.36977281217233, -7.313275810693353e-07, 21.369771856765773, -1.699755013370232e-07, -5.500571897906948e-07, 21.369772683409458] Unrelaxed Cell Vector: [21.371017992480002, 0.0, 21.371017992480002, 0.0, 0.0, 21.371017992480002] Relaxed Cell: [[ 2.13697728e+01 0.00000000e+00 0.00000000e+00] [-7.31327581e-07 2.13697719e+01 0.00000000e+00] [-1.69975501e-07 -5.50057190e-07 2.13697727e+01]] Unrelaxed Cell: [[21.37101799 0. 0. ] [ 0. 21.37101799 0. ] [ 0. 0. 21.37101799]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.939874845002123, 3.939874845000759, 3.9398748449962113] Formation Energy By Size: [3.655454611306709, 3.654385764053359, 3.654131085484096] Relaxation Volume By Size: [1.7004729361042337, 1.7029129810380255, 1.7049773284870753] [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: [3.93987485 3.93987485] Fitting Results: (array([3.93987484e+00, 1.78897846e-10]), 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: [3.65545461 3.65438576] Fitting Results: (array([3.65326435, 0.14017669]), 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: [1.70047294 1.70291298] Fitting Results: (array([ 1.70547303, -0.32000589]), 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: [3.93987485 3.93987484] Fitting Results: (array([3.93987484e+00, 1.34929260e-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: [3.65438576 3.65413109] Fitting Results: (array([3.65378125, 0.07556397]), 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: [1.70291298 1.70497733] Fitting Results: (array([ 1.70781297, -0.61249869]), 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: [3.93987485 3.93987485 3.93987484] Fitting Results: (array([3.93987484e+00, 4.76481193e-10]), array([4.75160406e-24]), 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: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([3.65349169, 0.12374581]), array([1.44813201e-08]), 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: [1.70047294 1.70291298 1.70497733] Fitting Results: (array([ 1.70650216, -0.39438621]), array([2.96758042e-07]), 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: [3.93987485 3.93987485 3.93987484] Fitting Results: (array([ 3.93987484e+00, 6.42534192e-09, -2.06523546e-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: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([ 3.65419888, -0.20466524, 1.14012778]), 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: [1.70047294 1.70291298 1.70497733] Fitting Results: (array([ 1.70970352, -1.8810574 , 5.16120012]), 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: [3.93987485 3.93987485 3.93987484] Fitting Results: (array([ 3.93987484e+00, 3.61632210e-09, -3.99211292e-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: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([ 3.65407725, -0.04959132, 2.20387405]), 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: [1.70047294 1.70291298 1.70497733] Fitting Results: (array([ 1.70915293, -1.17905931, 9.97663176]), 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: [3.93987485 3.93987485 3.93987484] Fitting Results: (array([ 3.93987484e+00, 2.69360796e-09, -1.06444737e-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: [3.65545461 3.65438576 3.65413109] Fitting Results: (array([3.65399890e+00, 1.34776296e-03, 5.87635666e+00]), 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: [1.70047294 1.70291298 1.70497733] Fitting Results: (array([ 1.70879821, -0.94846516, 26.60145051]), 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: [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([3.9398748449993244, 3.9398748449899648]) list([3.9398748449952095]) list([3.9398748449824015]) list([3.939874844984605]) list([3.9398748449860213])] Formation Energy Fits By Size: [list([3.653264350541645, 3.6537812522845594]) list([3.6534916896218497]) list([3.6541988815073085]) list([3.6540772549041396]) list([3.6539988951236775])] Relaxation Volume Fits By Size: [list([1.705473028181675, 1.7078129705874188]) list([1.706502160626175]) list([1.7097035200808004]) list([1.7091529333390754]) list([1.7087982094950993])] [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" 3.9398748449899648 "source-unit" "eV" "source-std-uncert-value" 2.253261072837758e-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" 3.5618363320800004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5618363320800004 "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" 3.9398748450005154 "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" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5618363320800004 "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" 3.6537812522845594 "source-unit" "eV" "source-std-uncert-value" 0.0004182366390457402 } "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" 3.5618363320800004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5618363320800004 "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" 3.9398748450005154 "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" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5618363320800004 "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" 1.7078129705874188 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0024234070653629683 } "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" 3.5618363320800004 "source-unit" "angstrom" } "host-b" { "source-value" 3.5618363320800004 "source-unit" "angstrom" } "host-c" { "source-value" 3.5618363320800004 "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" ] } } ]