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: Ba bcc Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ba__MO_676977998912_001 [5.02557604015] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[25.1278802 0. 0. ] [ 0. 25.1278802 0. ] [ 0. 0. 25.1278802]] Unrelaxed Cell Vector: [25.12788020075, 0.0, 25.12788020075, 0.0, 0.0, 25.12788020075] Unrelaxed Cell Energy: -442.144162312 Energy of Unrelaxed Cell With Vacancy: -442.144162312 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:21 -438.607009 0.3476 FIRE: 1 21:54:21 -438.617167 0.3426 FIRE: 2 21:54:21 -438.636812 0.3328 FIRE: 3 21:54:21 -438.664675 0.3183 FIRE: 4 21:54:21 -438.699015 0.2996 FIRE: 5 21:54:21 -438.737805 0.2772 FIRE: 6 21:54:21 -438.778945 0.2516 FIRE: 7 21:54:21 -438.820488 0.2235 FIRE: 8 21:54:21 -438.864977 0.1906 FIRE: 9 21:54:21 -438.910689 0.1533 FIRE: 10 21:54:21 -438.956055 0.1128 FIRE: 11 21:54:21 -439.000316 0.1240 FIRE: 12 21:54:21 -439.043786 0.1339 FIRE: 13 21:54:21 -439.087028 0.1290 FIRE: 14 21:54:21 -439.129064 0.1051 FIRE: 15 21:54:21 -439.166068 0.0620 FIRE: 16 21:54:21 -439.191895 0.0555 FIRE: 17 21:54:21 -439.206853 0.0529 FIRE: 18 21:54:21 -439.214589 0.0750 FIRE: 19 21:54:21 -439.217337 0.0717 FIRE: 20 21:54:21 -439.222497 0.0652 FIRE: 21 21:54:21 -439.229454 0.0561 FIRE: 22 21:54:21 -439.237417 0.0447 FIRE: 23 21:54:21 -439.245547 0.0355 FIRE: 24 21:54:21 -439.253089 0.0313 FIRE: 25 21:54:21 -439.259485 0.0259 FIRE: 26 21:54:21 -439.264855 0.0185 FIRE: 27 21:54:21 -439.268642 0.0143 FIRE: 28 21:54:21 -439.270519 0.0187 FIRE: 29 21:54:21 -439.270500 0.0178 FIRE: 30 21:54:21 -439.270636 0.0174 FIRE: 31 21:54:21 -439.270899 0.0167 FIRE: 32 21:54:21 -439.271273 0.0164 FIRE: 33 21:54:21 -439.271736 0.0160 FIRE: 34 21:54:21 -439.272261 0.0155 FIRE: 35 21:54:21 -439.272819 0.0149 FIRE: 36 21:54:21 -439.273382 0.0141 FIRE: 37 21:54:21 -439.273976 0.0130 FIRE: 38 21:54:21 -439.274567 0.0115 FIRE: 39 21:54:21 -439.275109 0.0096 FIRE: 40 21:54:21 -439.275563 0.0071 FIRE: 41 21:54:21 -439.275913 0.0047 FIRE: 42 21:54:21 -439.276174 0.0048 FIRE: 43 21:54:21 -439.276389 0.0050 FIRE: 44 21:54:21 -439.276601 0.0061 FIRE: 45 21:54:21 -439.276837 0.0081 FIRE: 46 21:54:21 -439.277089 0.0086 FIRE: 47 21:54:21 -439.277301 0.0069 FIRE: 48 21:54:21 -439.277385 0.0039 FIRE: 49 21:54:21 -439.277406 0.0038 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.096228 Iterations: 203 Function evaluations: 434 Current VFE: 1.0962280801 Energy of Supercell: -442.144162312 Unrelaxed Cell Volume: 15866.0039686 Current Relaxed Cell Volume: 15834.1543557 Current Relaxation Volume: 31.8496128972 Current Cell: [[ 2.51110583e+01 0.00000000e+00 0.00000000e+00] [ 1.19792551e-04 2.51110557e+01 0.00000000e+00] [ 4.36681336e-05 -3.38155747e-05 2.51110507e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:33 -439.279358 0.0035 FIRE: 1 21:54:33 -439.279364 0.0035 FIRE: 2 21:54:33 -439.279375 0.0034 FIRE: 3 21:54:33 -439.279392 0.0033 FIRE: 4 21:54:33 -439.279413 0.0031 FIRE: 5 21:54:33 -439.279437 0.0029 FIRE: 6 21:54:33 -439.279462 0.0026 FIRE: 7 21:54:33 -439.279488 0.0023 FIRE: 8 21:54:33 -439.279516 0.0020 FIRE: 9 21:54:33 -439.279543 0.0016 FIRE: 10 21:54:33 -439.279568 0.0015 FIRE: 11 21:54:33 -439.279587 0.0013 FIRE: 12 21:54:33 -439.279599 0.0011 FIRE: 13 21:54:33 -439.279604 0.0008 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095982 Iterations: 223 Function evaluations: 458 Current VFE: 1.09598155496 Energy of Supercell: -442.144162312 Unrelaxed Cell Volume: 15866.0039686 Current Relaxed Cell Volume: 15834.203653 Current Relaxation Volume: 31.8003155887 Current Cell: [[ 2.51110779e+01 0.00000000e+00 0.00000000e+00] [ 5.79190578e-06 2.51110826e+01 0.00000000e+00] [ 4.73506208e-05 -4.31654333e-05 2.51110824e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:54:48 -439.279604 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.095982 Iterations: 172 Function evaluations: 375 Step Time Energy fmax FIRE: 0 21:55:16 -439.279604 0.0008 FIRE: 1 21:55:16 -439.279605 0.0008 FIRE: 2 21:55:16 -439.279606 0.0008 FIRE: 3 21:55:16 -439.279607 0.0007 FIRE: 4 21:55:16 -439.279609 0.0007 FIRE: 5 21:55:16 -439.279612 0.0007 FIRE: 6 21:55:16 -439.279614 0.0007 FIRE: 7 21:55:16 -439.279617 0.0006 FIRE: 8 21:55:16 -439.279619 0.0006 FIRE: 9 21:55:16 -439.279622 0.0005 FIRE: 10 21:55:16 -439.279624 0.0005 FIRE: 11 21:55:16 -439.279626 0.0004 FIRE: 12 21:55:16 -439.279628 0.0004 FIRE: 13 21:55:16 -439.279630 0.0004 FIRE: 14 21:55:16 -439.279632 0.0004 FIRE: 15 21:55:16 -439.279635 0.0003 FIRE: 16 21:55:16 -439.279638 0.0003 FIRE: 17 21:55:16 -439.279640 0.0002 FIRE: 18 21:55:16 -439.279641 0.0003 FIRE: 19 21:55:16 -439.279641 0.0003 Optimization terminated successfully. Current function value: 1.095945 Iterations: 336 Function evaluations: 660 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 1.09594502422 Vacancy Formation Energy (unrelaxed): 1.76857664925 Unrelaxed Cell Volume: 15866.0039686 Relaxed Cell Volume: 15834.203653 Relaxation Volume: 31.8003155887 Relaxed Cell Vector: [25.111092519042167, 1.2993134390471962e-05, 25.111087911018373, -2.9564995167017984e-07, -6.751958639148707e-07, 25.111092451420337] Unrelaxed Cell Vector: [25.12788020075, 0.0, 25.12788020075, 0.0, 0.0, 25.12788020075] Relaxed Cell: [[ 2.51110925e+01 0.00000000e+00 0.00000000e+00] [ 1.29931344e-05 2.51110879e+01 0.00000000e+00] [-2.95649952e-07 -6.75195864e-07 2.51110925e+01]] Unrelaxed Cell: [[25.1278802 0. 0. ] [ 0. 25.1278802 0. ] [ 0. 0. 25.1278802]] Supercell Size: 6 Unrelaxed Cell: [[30.15345624 0. 0. ] [ 0. 30.15345624 0. ] [ 0. 0. 30.15345624]] Unrelaxed Cell Vector: [30.1534562409, 0.0, 30.1534562409, 0.0, 0.0, 30.1534562409] Unrelaxed Cell Energy: -764.025112475 Energy of Unrelaxed Cell With Vacancy: -764.025112475 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:56:13 -760.487959 0.3476 FIRE: 1 21:56:13 -760.498118 0.3426 FIRE: 2 21:56:13 -760.517766 0.3328 FIRE: 3 21:56:13 -760.545633 0.3183 FIRE: 4 21:56:13 -760.579980 0.2996 FIRE: 5 21:56:13 -760.618778 0.2772 FIRE: 6 21:56:13 -760.659931 0.2516 FIRE: 7 21:56:13 -760.701490 0.2236 FIRE: 8 21:56:13 -760.746003 0.1907 FIRE: 9 21:56:13 -760.791748 0.1534 FIRE: 10 21:56:13 -760.837157 0.1128 FIRE: 11 21:56:13 -760.881469 0.1241 FIRE: 12 21:56:13 -760.924987 0.1340 FIRE: 13 21:56:13 -760.968256 0.1291 FIRE: 14 21:56:14 -761.010282 0.1054 FIRE: 15 21:56:14 -761.047241 0.0622 FIRE: 16 21:56:14 -761.072998 0.0555 FIRE: 17 21:56:14 -761.087853 0.0530 FIRE: 18 21:56:14 -761.095307 0.0748 FIRE: 19 21:56:14 -761.098023 0.0715 FIRE: 20 21:56:14 -761.103129 0.0650 FIRE: 21 21:56:14 -761.110025 0.0559 FIRE: 22 21:56:14 -761.117947 0.0446 FIRE: 23 21:56:14 -761.126091 0.0357 FIRE: 24 21:56:14 -761.133750 0.0314 FIRE: 25 21:56:14 -761.140416 0.0261 FIRE: 26 21:56:14 -761.146332 0.0188 FIRE: 27 21:56:14 -761.151072 0.0143 FIRE: 28 21:56:15 -761.154412 0.0192 FIRE: 29 21:56:15 -761.156350 0.0190 FIRE: 30 21:56:15 -761.157168 0.0278 FIRE: 31 21:56:15 -761.157397 0.0274 FIRE: 32 21:56:15 -761.157842 0.0267 FIRE: 33 21:56:15 -761.158475 0.0256 FIRE: 34 21:56:15 -761.159260 0.0242 FIRE: 35 21:56:15 -761.160151 0.0224 FIRE: 36 21:56:15 -761.161098 0.0204 FIRE: 37 21:56:15 -761.162054 0.0181 FIRE: 38 21:56:15 -761.163067 0.0153 FIRE: 39 21:56:15 -761.164074 0.0120 FIRE: 40 21:56:15 -761.165003 0.0089 FIRE: 41 21:56:15 -761.165789 0.0078 FIRE: 42 21:56:15 -761.166416 0.0086 FIRE: 43 21:56:16 -761.166938 0.0089 FIRE: 44 21:56:16 -761.167470 0.0084 FIRE: 45 21:56:16 -761.168126 0.0088 FIRE: 46 21:56:16 -761.168941 0.0089 FIRE: 47 21:56:16 -761.169788 0.0069 FIRE: 48 21:56:16 -761.170381 0.0037 FIRE: 49 21:56:16 -761.170446 0.0043 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.084933 Iterations: 187 Function evaluations: 409 Current VFE: 1.08493301655 Energy of Supercell: -764.025112475 Unrelaxed Cell Volume: 27416.4548578 Current Relaxed Cell Volume: 27384.3248387 Current Relaxation Volume: 32.1300190607 Current Cell: [[ 3.01416707e+01 0.00000000e+00 0.00000000e+00] [ 6.57440361e-05 3.01416742e+01 0.00000000e+00] [ 9.30107126e-05 -3.18119108e-05 3.01416724e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:57:15 -761.171603 0.0041 FIRE: 1 21:57:15 -761.171610 0.0041 FIRE: 2 21:57:15 -761.171625 0.0040 FIRE: 3 21:57:15 -761.171647 0.0038 FIRE: 4 21:57:15 -761.171673 0.0036 FIRE: 5 21:57:15 -761.171703 0.0034 FIRE: 6 21:57:15 -761.171735 0.0031 FIRE: 7 21:57:15 -761.171768 0.0028 FIRE: 8 21:57:15 -761.171802 0.0024 FIRE: 9 21:57:15 -761.171836 0.0019 FIRE: 10 21:57:15 -761.171865 0.0014 FIRE: 11 21:57:15 -761.171885 0.0009 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.084651 Iterations: 218 Function evaluations: 447 Current VFE: 1.08465105359 Energy of Supercell: -764.025112475 Unrelaxed Cell Volume: 27416.4548578 Current Relaxed Cell Volume: 27384.2973711 Current Relaxation Volume: 32.157486662 Current Cell: [[ 3.01416574e+01 0.00000000e+00 0.00000000e+00] [ 1.05176253e-05 3.01416664e+01 0.00000000e+00] [ 6.99130585e-06 -5.76088914e-05 3.01416633e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:18 -761.171885 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.084651 Iterations: 172 Function evaluations: 371 Step Time Energy fmax FIRE: 0 21:59:06 -761.171885 0.0009 FIRE: 1 21:59:06 -761.171885 0.0009 FIRE: 2 21:59:06 -761.171886 0.0009 FIRE: 3 21:59:06 -761.171887 0.0009 FIRE: 4 21:59:06 -761.171889 0.0009 FIRE: 5 21:59:06 -761.171890 0.0008 FIRE: 6 21:59:07 -761.171892 0.0008 FIRE: 7 21:59:07 -761.171894 0.0007 FIRE: 8 21:59:07 -761.171897 0.0007 FIRE: 9 21:59:07 -761.171899 0.0007 FIRE: 10 21:59:07 -761.171902 0.0007 FIRE: 11 21:59:07 -761.171905 0.0006 FIRE: 12 21:59:07 -761.171909 0.0006 FIRE: 13 21:59:07 -761.171912 0.0005 FIRE: 14 21:59:07 -761.171914 0.0004 FIRE: 15 21:59:07 -761.171917 0.0003 FIRE: 16 21:59:07 -761.171919 0.0003 FIRE: 17 21:59:07 -761.171920 0.0003 FIRE: 18 21:59:07 -761.171921 0.0003 FIRE: 19 21:59:07 -761.171922 0.0003 Optimization terminated successfully. Current function value: 1.084614 Iterations: 251 Function evaluations: 543 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 1.08461373786 Vacancy Formation Energy (unrelaxed): 1.76857664924 Unrelaxed Cell Volume: 27416.4548578 Relaxed Cell Volume: 27384.2973711 Relaxation Volume: 32.157486662 Relaxed Cell Vector: [30.141674440250455, 1.3330286201364667e-05, 30.141681979971246, 7.130442526284227e-06, 9.156568214963297e-07, 30.1416754243011] Unrelaxed Cell Vector: [30.1534562409, 0.0, 30.1534562409, 0.0, 0.0, 30.1534562409] Relaxed Cell: [[3.01416744e+01 0.00000000e+00 0.00000000e+00] [1.33302862e-05 3.01416820e+01 0.00000000e+00] [7.13044253e-06 9.15656821e-07 3.01416754e+01]] Unrelaxed Cell: [[30.15345624 0. 0. ] [ 0. 30.15345624 0. ] [ 0. 0. 30.15345624]] Supercell Size: 7 Unrelaxed Cell: [[35.17903228 0. 0. ] [ 0. 35.17903228 0. ] [ 0. 0. 35.17903228]] Unrelaxed Cell Vector: [35.17903228105, 0.0, 35.17903228105, 0.0, 0.0, 35.17903228105] Unrelaxed Cell Energy: -1213.24358139 Energy of Unrelaxed Cell With Vacancy: -1213.24358139 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:20 -1209.706428 0.3476 FIRE: 1 22:00:20 -1209.716587 0.3426 FIRE: 2 22:00:20 -1209.736235 0.3328 FIRE: 3 22:00:21 -1209.764103 0.3183 FIRE: 4 22:00:21 -1209.798449 0.2996 FIRE: 5 22:00:21 -1209.837248 0.2772 FIRE: 6 22:00:21 -1209.878401 0.2516 FIRE: 7 22:00:21 -1209.919961 0.2236 FIRE: 8 22:00:21 -1209.964476 0.1907 FIRE: 9 22:00:21 -1210.010223 0.1534 FIRE: 10 22:00:21 -1210.055638 0.1128 FIRE: 11 22:00:21 -1210.099960 0.1241 FIRE: 12 22:00:21 -1210.143495 0.1340 FIRE: 13 22:00:21 -1210.186791 0.1291 FIRE: 14 22:00:22 -1210.228856 0.1054 FIRE: 15 22:00:22 -1210.265856 0.0622 FIRE: 16 22:00:22 -1210.291632 0.0555 FIRE: 17 22:00:22 -1210.306478 0.0530 FIRE: 18 22:00:22 -1210.313899 0.0747 FIRE: 19 22:00:22 -1210.316614 0.0713 FIRE: 20 22:00:22 -1210.321717 0.0649 FIRE: 21 22:00:22 -1210.328609 0.0558 FIRE: 22 22:00:22 -1210.336523 0.0445 FIRE: 23 22:00:22 -1210.344654 0.0356 FIRE: 24 22:00:22 -1210.352290 0.0314 FIRE: 25 22:00:22 -1210.358920 0.0261 FIRE: 26 22:00:23 -1210.364779 0.0188 FIRE: 27 22:00:23 -1210.369449 0.0144 FIRE: 28 22:00:23 -1210.372747 0.0192 FIRE: 29 22:00:23 -1210.374770 0.0191 FIRE: 30 22:00:23 -1210.375946 0.0278 FIRE: 31 22:00:23 -1210.376204 0.0274 FIRE: 32 22:00:23 -1210.376704 0.0267 FIRE: 33 22:00:23 -1210.377418 0.0256 FIRE: 34 22:00:23 -1210.378305 0.0242 FIRE: 35 22:00:23 -1210.379317 0.0224 FIRE: 36 22:00:23 -1210.380401 0.0204 FIRE: 37 22:00:24 -1210.381503 0.0181 FIRE: 38 22:00:24 -1210.382687 0.0153 FIRE: 39 22:00:24 -1210.383891 0.0120 FIRE: 40 22:00:24 -1210.385043 0.0087 FIRE: 41 22:00:24 -1210.386084 0.0081 FIRE: 42 22:00:24 -1210.387003 0.0092 FIRE: 43 22:00:24 -1210.387864 0.0099 FIRE: 44 22:00:24 -1210.388790 0.0099 FIRE: 45 22:00:24 -1210.389912 0.0092 FIRE: 46 22:00:25 -1210.391273 0.0089 FIRE: 47 22:00:25 -1210.392738 0.0067 FIRE: 48 22:00:25 -1210.393975 0.0036 FIRE: 49 22:00:25 -1210.394601 0.0030 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.079769 Iterations: 179 Function evaluations: 403 Current VFE: 1.07976909859 Energy of Supercell: -1213.24358139 Unrelaxed Cell Volume: 43536.3148899 Current Relaxed Cell Volume: 43504.1434459 Current Relaxation Volume: 32.1714439306 Current Cell: [[ 3.51703633e+01 0.00000000e+00 0.00000000e+00] [ 1.22446969e-04 3.51703720e+01 0.00000000e+00] [ 4.14891362e-05 -3.79227164e-05 3.51703593e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:38 -1210.395236 0.0069 FIRE: 1 22:01:38 -1210.395248 0.0068 FIRE: 2 22:01:38 -1210.395272 0.0066 FIRE: 3 22:01:38 -1210.395307 0.0062 FIRE: 4 22:01:38 -1210.395350 0.0058 FIRE: 5 22:01:38 -1210.395399 0.0053 FIRE: 6 22:01:38 -1210.395452 0.0047 FIRE: 7 22:01:38 -1210.395506 0.0040 FIRE: 8 22:01:38 -1210.395563 0.0031 FIRE: 9 22:01:38 -1210.395619 0.0022 FIRE: 10 22:01:38 -1210.395668 0.0012 FIRE: 11 22:01:38 -1210.395702 0.0008 Relaxation Completed. Steps: 11 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.079303 Iterations: 172 Function evaluations: 384 Current VFE: 1.07930288971 Energy of Supercell: -1213.24358139 Unrelaxed Cell Volume: 43536.3148899 Current Relaxed Cell Volume: 43504.0315758 Current Relaxation Volume: 32.2833140991 Current Cell: [[ 3.51703360e+01 0.00000000e+00 0.00000000e+00] [ 8.69285438e-06 3.51703277e+01 0.00000000e+00] [ 5.23799894e-05 -4.59102396e-05 3.51703406e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:45 -1210.395702 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.079303 Iterations: 182 Function evaluations: 386 Step Time Energy fmax FIRE: 0 22:03:54 -1210.395702 0.0008 FIRE: 1 22:03:54 -1210.395702 0.0008 FIRE: 2 22:03:54 -1210.395703 0.0008 FIRE: 3 22:03:54 -1210.395705 0.0007 FIRE: 4 22:03:54 -1210.395707 0.0007 FIRE: 5 22:03:54 -1210.395709 0.0007 FIRE: 6 22:03:54 -1210.395712 0.0006 FIRE: 7 22:03:54 -1210.395715 0.0006 FIRE: 8 22:03:54 -1210.395719 0.0006 FIRE: 9 22:03:54 -1210.395722 0.0005 FIRE: 10 22:03:54 -1210.395727 0.0004 FIRE: 11 22:03:54 -1210.395732 0.0004 FIRE: 12 22:03:54 -1210.395737 0.0005 FIRE: 13 22:03:55 -1210.395742 0.0005 FIRE: 14 22:03:55 -1210.395747 0.0005 FIRE: 15 22:03:55 -1210.395752 0.0004 FIRE: 16 22:03:55 -1210.395758 0.0003 FIRE: 17 22:03:55 -1210.395763 0.0003 FIRE: 18 22:03:55 -1210.395767 0.0003 FIRE: 19 22:03:55 -1210.395770 0.0002 Optimization terminated successfully. Current function value: 1.079235 Iterations: 234 Function evaluations: 525 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 1.07923508947 Vacancy Formation Energy (unrelaxed): 1.76857664929 Unrelaxed Cell Volume: 43536.3148899 Relaxed Cell Volume: 43504.0315758 Relaxation Volume: 32.2833140991 Relaxed Cell Vector: [35.17033335762052, 1.683392058349396e-05, 35.17033536587605, 1.6555640429331924e-06, -8.784408379645119e-06, 35.170342468980735] Unrelaxed Cell Vector: [35.17903228105, 0.0, 35.17903228105, 0.0, 0.0, 35.17903228105] Relaxed Cell: [[ 3.51703334e+01 0.00000000e+00 0.00000000e+00] [ 1.68339206e-05 3.51703354e+01 0.00000000e+00] [ 1.65556404e-06 -8.78440838e-06 3.51703425e+01]] Unrelaxed Cell: [[35.17903228 0. 0. ] [ 0. 35.17903228 0. ] [ 0. 0. 35.17903228]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [1.7685766492511448, 1.7685766492373887, 1.768576649288434] Formation Energy By Size: [1.095945024223738, 1.084613737858831, 1.0792350894680567] Relaxation Volume By Size: [31.80031558866358, 32.15748666201034, 32.283314099069685] [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: [1.76857665 1.76857665] Fitting Results: (array([1.76857665e+00, 4.08141911e-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: [1.09594502 1.08461374] Fitting Results: (array([1.06904878, 3.36203002]), 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: [31.80031559 32.15748666] Fitting Results: (array([ 32.64810627, -105.97383495]), 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: [1.76857665 1.76857665] Fitting Results: (array([ 1.76857665e+00, -2.97784698e-08]), 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: [1.08461374 1.07923509] Fitting Results: (array([1.07008715, 3.13774254]), 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: [32.15748666 32.2833141 ] Fitting Results: (array([ 32.49731982, -73.40396186]), 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: [1.76857665 1.76857665 1.76857665] Fitting Results: (array([ 1.76857665e+00, -5.74681310e-09]), array([9.53117129e-22]), 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: [1.09594502 1.08461374 1.07923509] Fitting Results: (array([1.06951428, 3.29692744]), array([4.18202693e-08]), 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: [31.80031559 32.15748666 32.2833141 ] Fitting Results: (array([ 32.58050907, -96.51997355]), array([0.00088188]), 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: [1.76857665 1.76857665 1.76857665] Fitting Results: (array([ 1.76857665e+00, -2.11377984e-07, 8.76608532e-07]), 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: [1.09594502 1.08461374 1.07923509] Fitting Results: (array([1.07117576, 1.93482672, 5.80665427]), 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: [31.80031559 32.15748666 32.2833141 ] Fitting Results: (array([ 32.33923725, 101.27727576, -843.21241764]), 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: [1.76857665 1.76857665 1.76857665] Fitting Results: (array([ 1.76857665e+00, -1.12619164e-07, 2.05499516e-06]), 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: [1.09594502 1.08461374 1.07923509] Fitting Results: (array([ 1.07087705, 2.58900506, 13.61228638]), 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: [31.80031559 32.15748666 32.2833141 ] Fitting Results: (array([ 32.38261461, 6.28086676, -1976.70609968]), 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: [1.76857665 1.76857665 1.76857665] Fitting Results: (array([ 1.76857665e+00, -8.00237572e-08, 6.65935866e-06]), 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: [1.09594502 1.08461374 1.07923509] Fitting Results: (array([ 1.07068255, 2.80491702, 44.11158681]), 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: [31.80031559 32.15748666 32.2833141 ] Fitting Results: (array([ 32.4108597 , -25.07275473, -6405.65737834]), 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([1.768576649218493, 1.7685766493752515]) list([1.7685766492887678]) list([1.7685766495395947]) list([1.7685766494944992]) list([1.7685766494651363])] Formation Energy Fits By Size: [list([1.0690487840608816, 1.0700871520475275]) list([1.0695142819079224]) list([1.0711757636464296]) list([1.0708770520733781]) list([1.070682546535283])] Relaxation Volume Fits By Size: [list([32.648106268255894, 32.497319818792676]) list([32.5805090691023]) list([32.33923725080702]) list([32.382614606516434]) list([32.41085969868761])] [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" 1.7685766493752515 "source-unit" "eV" "source-std-uncert-value" 6.780024409656017e-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" 5.02557604015 "source-unit" "angstrom" } "host-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "host-c" { "source-value" 5.02557604015 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.768576649247686 "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" 5.02557604015 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02557604015 "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" [ "Ba" ] } } { "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" 1.0700871520475275 "source-unit" "eV" "source-std-uncert-value" 0.0010907209021394331 } "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" 5.02557604015 "source-unit" "angstrom" } "host-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "host-c" { "source-value" 5.02557604015 "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" [ "Ba" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.768576649247686 "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" 5.02557604015 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.02557604015 "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" [ "Ba" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 32.497319818792676 "source-unit" "angstrom^3" "source-std-uncert-value" 0.15831754349610616 } "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" 5.02557604015 "source-unit" "angstrom" } "host-b" { "source-value" 5.02557604015 "source-unit" "angstrom" } "host-c" { "source-value" 5.02557604015 "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" [ "Ba" ] } } ]