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: Na bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 [4.373279646039009] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[21.86639823 0. 0. ] [ 0. 21.86639823 0. ] [ 0. 0. 21.86639823]] Unrelaxed Cell Vector: [21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045] Unrelaxed Cell Energy: -283.2009191521612 Energy of Unrelaxed Cell With Vacancy: -283.2009191521612 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:08:32 -280.935312 0.108524 FIRE: 1 19:08:32 -280.936947 0.107501 FIRE: 2 19:08:32 -280.940148 0.105475 FIRE: 3 19:08:33 -280.944783 0.102487 FIRE: 4 19:08:33 -280.950662 0.098593 FIRE: 5 19:08:34 -280.957553 0.093870 FIRE: 6 19:08:34 -280.965198 0.088406 FIRE: 7 19:08:34 -280.973327 0.082305 FIRE: 8 19:08:35 -280.982561 0.074948 FIRE: 9 19:08:36 -280.992672 0.066251 FIRE: 10 19:08:36 -281.003282 0.056192 FIRE: 11 19:08:37 -281.013859 0.044848 FIRE: 12 19:08:37 -281.023738 0.032440 FIRE: 13 19:08:37 -281.032163 0.028120 FIRE: 14 19:08:38 -281.038337 0.022545 FIRE: 15 19:08:39 -281.041564 0.020191 FIRE: 16 19:08:39 -281.041584 0.022059 FIRE: 17 19:08:40 -281.041764 0.021749 FIRE: 18 19:08:40 -281.042111 0.021130 FIRE: 19 19:08:41 -281.042603 0.020206 FIRE: 20 19:08:41 -281.043206 0.018982 FIRE: 21 19:08:42 -281.043880 0.017465 FIRE: 22 19:08:42 -281.044583 0.015665 FIRE: 23 19:08:43 -281.045275 0.013594 FIRE: 24 19:08:44 -281.045979 0.011017 FIRE: 25 19:08:45 -281.046633 0.007878 FIRE: 26 19:08:45 -281.047161 0.004720 FIRE: 27 19:08:46 -281.047482 0.004177 FIRE: 28 19:08:47 -281.047546 0.004011 FIRE: 29 19:08:47 -281.047552 0.003953 FIRE: 30 19:08:47 -281.047564 0.003838 FIRE: 31 19:08:48 -281.047581 0.003667 FIRE: 32 19:08:49 -281.047602 0.003443 FIRE: 33 19:08:50 -281.047626 0.003169 FIRE: 34 19:08:50 -281.047652 0.002847 FIRE: 35 19:08:50 -281.047679 0.002483 FIRE: 36 19:08:51 -281.047708 0.002038 FIRE: 37 19:08:51 -281.047737 0.001783 FIRE: 38 19:08:51 -281.047764 0.001551 FIRE: 39 19:08:52 -281.047785 0.001262 FIRE: 40 19:08:52 -281.047799 0.000908 Relaxation Completed. Steps: 40 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019903 Iterations: 344 Function evaluations: 636 Current VFE: 1.019903026937527 Energy of Supercell: -283.2009191521612 Unrelaxed Cell Volume: 10455.185908098445 Current Relaxed Cell Volume: 10446.433625923057 Current Relaxation Volume: 8.752282175388245 Current Cell: [[2.18602946e+01 0.00000000e+00 0.00000000e+00] [3.81641241e-05 2.18602945e+01 0.00000000e+00] [2.11086359e-05 7.96480079e-05 2.18602957e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:14:55 -281.048212 0.001627 FIRE: 1 19:14:56 -281.048213 0.001612 FIRE: 2 19:14:56 -281.048214 0.001581 FIRE: 3 19:14:57 -281.048216 0.001535 FIRE: 4 19:14:57 -281.048218 0.001475 FIRE: 5 19:14:58 -281.048220 0.001403 FIRE: 6 19:14:59 -281.048223 0.001320 FIRE: 7 19:15:00 -281.048226 0.001229 FIRE: 8 19:15:00 -281.048230 0.001120 FIRE: 9 19:15:01 -281.048234 0.000994 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019882 Iterations: 290 Function evaluations: 552 Current VFE: 1.0198817345157636 Energy of Supercell: -283.2009191521612 Unrelaxed Cell Volume: 10455.185908098445 Current Relaxed Cell Volume: 10446.385214183572 Current Relaxation Volume: 8.800693914872681 Current Cell: [[2.18602616e+01 0.00000000e+00 0.00000000e+00] [1.33185153e-05 2.18602610e+01 0.00000000e+00] [3.43825667e-05 1.34679063e-06 2.18602608e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:20:17 -281.048234 0.000998 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019882 Iterations: 213 Function evaluations: 432 Step Time Energy fmax FIRE: 0 19:23:50 -281.048234 0.000998 FIRE: 1 19:23:50 -281.048234 0.000993 FIRE: 2 19:23:50 -281.048235 0.000983 FIRE: 3 19:23:51 -281.048235 0.000969 FIRE: 4 19:23:51 -281.048236 0.000950 FIRE: 5 19:23:52 -281.048238 0.000926 FIRE: 6 19:23:52 -281.048239 0.000898 FIRE: 7 19:23:52 -281.048241 0.000866 FIRE: 8 19:23:52 -281.048243 0.000825 FIRE: 9 19:23:53 -281.048245 0.000775 FIRE: 10 19:23:53 -281.048248 0.000714 FIRE: 11 19:23:54 -281.048251 0.000641 FIRE: 12 19:23:54 -281.048255 0.000554 FIRE: 13 19:23:54 -281.048258 0.000453 FIRE: 14 19:23:55 -281.048261 0.000338 FIRE: 15 19:23:55 -281.048264 0.000211 FIRE: 16 19:23:56 -281.048266 0.000102 FIRE: 17 19:23:56 -281.048267 0.000052 FIRE: 18 19:23:56 -281.048267 0.000051 FIRE: 19 19:23:57 -281.048267 0.000049 FIRE: 20 19:23:57 -281.048267 0.000047 Optimization terminated successfully. Current function value: 1.019848 Iterations: 223 Function evaluations: 502 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.0198482662754031 Vacancy Formation Energy (unrelaxed): 1.132803676608944 Unrelaxed Cell Volume: 10455.185908098445 Relaxed Cell Volume: 10446.385214183572 Relaxation Volume: 8.800693914872681 Relaxed Cell Vector: [21.86015347686336, 1.3453592676254026e-05, 21.86015380679779, 3.4111939180737886e-05, 1.3782498365344457e-06, 21.86015332972937] Unrelaxed Cell Vector: [21.866398230195045, 0.0, 21.866398230195045, 0.0, 0.0, 21.866398230195045] Relaxed Cell: [[2.18601535e+01 0.00000000e+00 0.00000000e+00] [1.34535927e-05 2.18601538e+01 0.00000000e+00] [3.41119392e-05 1.37824984e-06 2.18601533e+01]] Unrelaxed Cell: [[21.86639823 0. 0. ] [ 0. 21.86639823 0. ] [ 0. 0. 21.86639823]] Supercell Size: 6 Unrelaxed Cell: [[26.23967788 0. 0. ] [ 0. 26.23967788 0. ] [ 0. 0. 26.23967788]] Unrelaxed Cell Vector: [26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055] Unrelaxed Cell Energy: -489.37118829495796 Energy of Unrelaxed Cell With Vacancy: -489.37118829495796 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:28:06 -487.105581 0.108524 FIRE: 1 19:28:06 -487.107216 0.107501 FIRE: 2 19:28:07 -487.110418 0.105475 FIRE: 3 19:28:07 -487.115052 0.102487 FIRE: 4 19:28:08 -487.120931 0.098593 FIRE: 5 19:28:08 -487.127822 0.093870 FIRE: 6 19:28:09 -487.135468 0.088406 FIRE: 7 19:28:09 -487.143596 0.082305 FIRE: 8 19:28:10 -487.152830 0.074948 FIRE: 9 19:28:10 -487.162941 0.066251 FIRE: 10 19:28:11 -487.173552 0.056192 FIRE: 11 19:28:11 -487.184130 0.044848 FIRE: 12 19:28:12 -487.194010 0.032440 FIRE: 13 19:28:13 -487.202436 0.028122 FIRE: 14 19:28:13 -487.208607 0.022549 FIRE: 15 19:28:14 -487.211822 0.020152 FIRE: 16 19:28:14 -487.211826 0.022022 FIRE: 17 19:28:15 -487.212007 0.021715 FIRE: 18 19:28:15 -487.212357 0.021103 FIRE: 19 19:28:15 -487.212852 0.020189 FIRE: 20 19:28:16 -487.213460 0.018978 FIRE: 21 19:28:16 -487.214142 0.017477 FIRE: 22 19:28:17 -487.214857 0.015695 FIRE: 23 19:28:17 -487.215564 0.013645 FIRE: 24 19:28:18 -487.216293 0.011095 FIRE: 25 19:28:18 -487.216985 0.007991 FIRE: 26 19:28:19 -487.217571 0.004796 FIRE: 27 19:28:20 -487.217977 0.004589 FIRE: 28 19:28:20 -487.218158 0.003772 FIRE: 29 19:28:20 -487.218120 0.007102 FIRE: 30 19:28:21 -487.218132 0.006983 FIRE: 31 19:28:22 -487.218157 0.006747 FIRE: 32 19:28:22 -487.218192 0.006400 FIRE: 33 19:28:22 -487.218236 0.005948 FIRE: 34 19:28:23 -487.218285 0.005402 FIRE: 35 19:28:23 -487.218339 0.004773 FIRE: 36 19:28:24 -487.218392 0.004077 FIRE: 37 19:28:24 -487.218449 0.003505 FIRE: 38 19:28:25 -487.218505 0.002982 FIRE: 39 19:28:25 -487.218555 0.002354 FIRE: 40 19:28:26 -487.218591 0.001621 FIRE: 41 19:28:26 -487.218611 0.001157 FIRE: 42 19:28:27 -487.218615 0.001768 FIRE: 43 19:28:28 -487.218616 0.001741 FIRE: 44 19:28:28 -487.218619 0.001687 FIRE: 45 19:28:29 -487.218621 0.001608 FIRE: 46 19:28:29 -487.218625 0.001504 FIRE: 47 19:28:30 -487.218630 0.001378 FIRE: 48 19:28:30 -487.218634 0.001232 FIRE: 49 19:28:31 -487.218639 0.001086 FIRE: 50 19:28:31 -487.218645 0.001020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019494 Iterations: 342 Function evaluations: 639 Current VFE: 1.0194944577806382 Energy of Supercell: -489.37118829495796 Unrelaxed Cell Volume: 18066.56124919413 Current Relaxed Cell Volume: 18057.721759064607 Current Relaxation Volume: 8.839490129521437 Current Cell: [[ 2.62353965e+01 0.00000000e+00 0.00000000e+00] [-2.31464309e-06 2.62353984e+01 0.00000000e+00] [ 1.70071388e-06 6.27893242e-07 2.62353983e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:34:31 -487.218890 0.001069 FIRE: 1 19:34:31 -487.218891 0.001063 FIRE: 2 19:34:32 -487.218892 0.001053 FIRE: 3 19:34:32 -487.218893 0.001037 FIRE: 4 19:34:33 -487.218896 0.001016 FIRE: 5 19:34:33 -487.218898 0.000990 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019487 Iterations: 149 Function evaluations: 325 Current VFE: 1.0194865326019453 Energy of Supercell: -489.37118829495796 Unrelaxed Cell Volume: 18066.56124919413 Current Relaxed Cell Volume: 18057.71344998202 Current Relaxation Volume: 8.84779921210793 Current Cell: [[ 2.62353931e+01 0.00000000e+00 0.00000000e+00] [-2.35863211e-06 2.62353942e+01 0.00000000e+00] [ 1.67086471e-06 6.43767969e-07 2.62353938e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 19:37:32 -487.218898 0.000990 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019487 Iterations: 116 Function evaluations: 285 Step Time Energy fmax FIRE: 0 19:40:01 -487.218898 0.000990 FIRE: 1 19:40:02 -487.218899 0.000986 FIRE: 2 19:40:02 -487.218899 0.000976 FIRE: 3 19:40:03 -487.218901 0.000961 FIRE: 4 19:40:03 -487.218902 0.000941 FIRE: 5 19:40:04 -487.218904 0.000917 FIRE: 6 19:40:04 -487.218907 0.000888 FIRE: 7 19:40:04 -487.218909 0.000854 FIRE: 8 19:40:05 -487.218912 0.000812 FIRE: 9 19:40:05 -487.218915 0.000760 FIRE: 10 19:40:06 -487.218919 0.000696 FIRE: 11 19:40:06 -487.218923 0.000619 FIRE: 12 19:40:07 -487.218927 0.000549 FIRE: 13 19:40:07 -487.218932 0.000520 FIRE: 14 19:40:08 -487.218936 0.000476 FIRE: 15 19:40:08 -487.218941 0.000409 FIRE: 16 19:40:09 -487.218945 0.000311 FIRE: 17 19:40:09 -487.218948 0.000171 FIRE: 18 19:40:10 -487.218949 0.000135 FIRE: 19 19:40:10 -487.218949 0.000131 FIRE: 20 19:40:11 -487.218949 0.000124 Optimization terminated successfully. Current function value: 1.019436 Iterations: 200 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.0194356839568286 Vacancy Formation Energy (unrelaxed): 1.1328036766088303 Unrelaxed Cell Volume: 18066.56124919413 Relaxed Cell Volume: 18057.71344998202 Relaxation Volume: 8.84779921210793 Relaxed Cell Vector: [26.23531462265044, -2.425294099061626e-06, 26.23531434280342, 1.6526504676353948e-06, 6.511887330197559e-07, 26.235313748101916] Unrelaxed Cell Vector: [26.239677876234055, 0.0, 26.239677876234055, 0.0, 0.0, 26.239677876234055] Relaxed Cell: [[ 2.62353146e+01 0.00000000e+00 0.00000000e+00] [-2.42529410e-06 2.62353143e+01 0.00000000e+00] [ 1.65265047e-06 6.51188733e-07 2.62353137e+01]] Unrelaxed Cell: [[26.23967788 0. 0. ] [ 0. 26.23967788 0. ] [ 0. 0. 26.23967788]] Supercell Size: 7 Unrelaxed Cell: [[30.61295752 0. 0. ] [ 0. 30.61295752 0. ] [ 0. 0. 30.61295752]] Unrelaxed Cell Vector: [30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064] Unrelaxed Cell Energy: -777.103322153613 Energy of Unrelaxed Cell With Vacancy: -777.103322153613 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 19:44:32 -774.837715 0.108524 FIRE: 1 19:44:32 -774.839350 0.107501 FIRE: 2 19:44:33 -774.842551 0.105475 FIRE: 3 19:44:34 -774.847186 0.102487 FIRE: 4 19:44:34 -774.853065 0.098593 FIRE: 5 19:44:35 -774.859956 0.093870 FIRE: 6 19:44:35 -774.867601 0.088406 FIRE: 7 19:44:36 -774.875730 0.082305 FIRE: 8 19:44:36 -774.884964 0.074948 FIRE: 9 19:44:37 -774.895075 0.066251 FIRE: 10 19:44:37 -774.905686 0.056192 FIRE: 11 19:44:38 -774.916263 0.044848 FIRE: 12 19:44:39 -774.926144 0.032440 FIRE: 13 19:44:40 -774.934570 0.028122 FIRE: 14 19:44:41 -774.940741 0.022549 FIRE: 15 19:44:41 -774.943956 0.020151 FIRE: 16 19:44:42 -774.943958 0.022018 FIRE: 17 19:44:43 -774.944139 0.021711 FIRE: 18 19:44:43 -774.944488 0.021099 FIRE: 19 19:44:44 -774.944983 0.020186 FIRE: 20 19:44:44 -774.945590 0.018975 FIRE: 21 19:44:45 -774.946272 0.017474 FIRE: 22 19:44:45 -774.946986 0.015693 FIRE: 23 19:44:46 -774.947693 0.013644 FIRE: 24 19:44:46 -774.948421 0.011095 FIRE: 25 19:44:47 -774.949114 0.007993 FIRE: 26 19:44:48 -774.949701 0.004724 FIRE: 27 19:44:48 -774.950114 0.004514 FIRE: 28 19:44:49 -774.950307 0.003751 FIRE: 29 19:44:49 -774.950295 0.007092 FIRE: 30 19:44:50 -774.950308 0.006973 FIRE: 31 19:44:50 -774.950335 0.006738 FIRE: 32 19:44:51 -774.950373 0.006391 FIRE: 33 19:44:51 -774.950420 0.005940 FIRE: 34 19:44:52 -774.950475 0.005394 FIRE: 35 19:44:52 -774.950533 0.004766 FIRE: 36 19:44:53 -774.950593 0.004071 FIRE: 37 19:44:53 -774.950657 0.003504 FIRE: 38 19:44:54 -774.950722 0.002987 FIRE: 39 19:44:54 -774.950782 0.002371 FIRE: 40 19:44:55 -774.950831 0.001655 FIRE: 41 19:44:55 -774.950866 0.001221 FIRE: 42 19:44:55 -774.950886 0.001765 FIRE: 43 19:44:56 -774.950898 0.002324 FIRE: 44 19:44:56 -774.950911 0.002535 FIRE: 45 19:44:57 -774.950930 0.002381 FIRE: 46 19:44:58 -774.950959 0.001882 FIRE: 47 19:44:59 -774.950987 0.001445 FIRE: 48 19:44:59 -774.951002 0.000884 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019353 Iterations: 439 Function evaluations: 792 Current VFE: 1.0193529606227685 Energy of Supercell: -777.103322153613 Unrelaxed Cell Volume: 28689.03013182216 Current Relaxed Cell Volume: 28679.94563808175 Current Relaxation Volume: 9.084493740410835 Current Cell: [[3.06097260e+01 0.00000000e+00 0.00000000e+00] [1.65840773e-07 3.06097261e+01 0.00000000e+00] [1.15872914e-07 4.43405104e-07 3.06097257e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 19:53:21 -774.951166 0.000613 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.019353 Iterations: 106 Function evaluations: 275 Step Time Energy fmax FIRE: 0 19:55:47 -774.951166 0.000613 FIRE: 1 19:55:47 -774.951166 0.000610 FIRE: 2 19:55:48 -774.951167 0.000602 FIRE: 3 19:55:48 -774.951169 0.000591 FIRE: 4 19:55:49 -774.951171 0.000576 FIRE: 5 19:55:49 -774.951174 0.000557 FIRE: 6 19:55:49 -774.951177 0.000534 FIRE: 7 19:55:50 -774.951180 0.000507 FIRE: 8 19:55:50 -774.951183 0.000472 FIRE: 9 19:55:50 -774.951186 0.000428 FIRE: 10 19:55:51 -774.951190 0.000372 FIRE: 11 19:55:51 -774.951192 0.000332 FIRE: 12 19:55:52 -774.951194 0.000305 FIRE: 13 19:55:52 -774.951195 0.000245 FIRE: 14 19:55:53 -774.951196 0.000240 FIRE: 15 19:55:53 -774.951196 0.000237 FIRE: 16 19:55:54 -774.951196 0.000232 FIRE: 17 19:55:54 -774.951196 0.000224 FIRE: 18 19:55:55 -774.951196 0.000214 FIRE: 19 19:55:55 -774.951196 0.000201 FIRE: 20 19:55:56 -774.951197 0.000186 Optimization terminated successfully. Current function value: 1.019322 Iterations: 186 Function evaluations: 446 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.01932194693768 Vacancy Formation Energy (unrelaxed): 1.1328036766090008 Unrelaxed Cell Volume: 28689.03013182216 Relaxed Cell Volume: 28679.94563808175 Relaxation Volume: 9.084493740410835 Relaxed Cell Vector: [30.609743347173364, 1.6917815255669663e-07, 30.60974426338398, 1.1771295801672073e-07, 4.408773044985821e-07, 30.609744256222704] Unrelaxed Cell Vector: [30.612957522273064, 0.0, 30.612957522273064, 0.0, 0.0, 30.612957522273064] Relaxed Cell: [[3.06097433e+01 0.00000000e+00 0.00000000e+00] [1.69178153e-07 3.06097443e+01 0.00000000e+00] [1.17712958e-07 4.40877304e-07 3.06097443e+01]] Unrelaxed Cell: [[30.61295752 0. 0. ] [ 0. 30.61295752 0. ] [ 0. 0. 30.61295752]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.132803676608944, 1.1328036766088303, 1.1328036766090008] Formation Energy By Size: [1.0198482662754031, 1.0194356839568286, 1.01932194693768] Relaxation Volume By Size: [8.800693914872681, 8.84779921210793, 9.084493740410835] [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: [1.13280368 1.13280368] Fitting Results: (array([1.13280368e+00, 3.36344857e-11]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.01984827 1.01943568] Fitting Results: (array([1.01886895, 0.12241453]), 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: [8.80069391 8.84779921] Fitting Results: (array([ 8.91250429, -13.97629698]), 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: [1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -9.94716224e-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: [1.01943568 1.01932195] Fitting Results: (array([1.0191285 , 0.06635077]), 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: [8.84779921 9.08449374] Fitting Results: (array([ 9.48706081, -138.08050561]), 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: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -4.92779393e-12]), array([1.47552664e-26]), 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: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([1.01898531, 0.10614124]), array([2.6130107e-09]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.17007658, -49.99928008]), array([0.01280412]), 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: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -8.14003833e-10, 3.44910237e-09]), 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: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01940062, -0.23433468, 1.45145358]), 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: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 10.08941846, -803.68570162, 3212.97567015]), 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: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -4.25427558e-10, 8.08558027e-09]), 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: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01932595, -0.07081375, 3.40257933]), 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: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.92413343, -441.71148908, 7532.03875141]), 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: [1.13280368 1.13280368 1.13280368] Fitting Results: (array([ 1.13280368e+00, -2.97177721e-10, 2.62019007e-08]), 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: [1.01984827 1.01943568 1.01932195] Fitting Results: (array([ 1.01927733, -0.01684357, 11.02630147]), 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: [8.80069391 8.84779921 9.08449374] Fitting Results: (array([ 9.81650836e+00, -3.22241684e+02, 2.44081098e+04]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.1328036766086746, 1.1328036766092906], [1.1328036766089509], [1.1328036766099374], [1.13280367660976], [1.132803676609645]] Formation Energy Fits By Size: [[1.0188689500027426, 1.0191285044484197], [1.0189853076304878], [1.019400617980177], [1.0193259508893597], [1.0192773315388306]] Relaxation Volume Fits By Size: [[8.91250429072778, 9.487060812170109], [9.170076584148022], [10.08941845561771], [9.924133427059168], [9.816508358868694]] [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" 1.1328036766092906 "source-unit" "eV" "source-std-uncert-value" 3.101368508851011e-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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1328036766086702 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 1.0191285044484197 "source-unit" "eV" "source-std-uncert-value" 0.00027387519571535194 } "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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1328036766086702 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.487060812170109 "source-unit" "angstrom^3" "source-std-uncert-value" 0.6044816632227428 } "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" [ "bcc" ] } "host-a" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-b" { "source-value" 4.373279646039009 "source-unit" "angstrom" } "host-c" { "source-value" 4.373279646039009 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } ]