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: Mo bcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Mo__MO_228581001644_001 [3.1582519710100003] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.79125986 0. 0. ] [ 0. 15.79125986 0. ] [ 0. 0. 15.79125986]] Unrelaxed Cell Vector: [15.79125985505, 0.0, 15.79125985505, 0.0, 0.0, 15.79125985505] Unrelaxed Cell Energy: -1595.02039293 Energy of Unrelaxed Cell With Vacancy: -1595.02039293 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:51 -1582.260230 1.5254 FIRE: 1 21:58:51 -1582.450344 1.2951 FIRE: 2 21:58:51 -1582.732491 0.9168 FIRE: 3 21:58:51 -1583.013018 0.5446 FIRE: 4 21:58:51 -1583.259940 0.5355 FIRE: 5 21:58:51 -1583.459980 0.4149 FIRE: 6 21:58:51 -1583.595429 0.2854 FIRE: 7 21:58:51 -1583.668424 0.3243 FIRE: 8 21:58:51 -1583.703338 0.3565 FIRE: 9 21:58:51 -1583.716254 0.3368 FIRE: 10 21:58:51 -1583.739834 0.2989 FIRE: 11 21:58:51 -1583.770071 0.2458 FIRE: 12 21:58:51 -1583.802087 0.2192 FIRE: 13 21:58:51 -1583.831172 0.1834 FIRE: 14 21:58:51 -1583.853730 0.1363 FIRE: 15 21:58:51 -1583.867934 0.0852 FIRE: 16 21:58:51 -1583.874088 0.0918 FIRE: 17 21:58:52 -1583.871893 0.0944 FIRE: 18 21:58:52 -1583.872284 0.0939 FIRE: 19 21:58:52 -1583.873041 0.0929 FIRE: 20 21:58:52 -1583.874109 0.0912 FIRE: 21 21:58:52 -1583.875418 0.0890 FIRE: 22 21:58:52 -1583.876880 0.0860 FIRE: 23 21:58:52 -1583.878402 0.0822 FIRE: 24 21:58:52 -1583.879892 0.0774 FIRE: 25 21:58:52 -1583.881399 0.0707 FIRE: 26 21:58:52 -1583.882792 0.0616 FIRE: 27 21:58:52 -1583.883916 0.0492 FIRE: 28 21:58:52 -1583.884642 0.0327 FIRE: 29 21:58:52 -1583.884943 0.0315 FIRE: 30 21:58:52 -1583.884968 0.0311 FIRE: 31 21:58:52 -1583.885015 0.0305 FIRE: 32 21:58:52 -1583.885083 0.0295 FIRE: 33 21:58:52 -1583.885169 0.0282 FIRE: 34 21:58:52 -1583.885271 0.0266 FIRE: 35 21:58:52 -1583.885383 0.0248 FIRE: 36 21:58:52 -1583.885501 0.0227 FIRE: 37 21:58:52 -1583.885635 0.0202 FIRE: 38 21:58:52 -1583.885782 0.0172 FIRE: 39 21:58:52 -1583.885936 0.0162 FIRE: 40 21:58:52 -1583.886092 0.0170 FIRE: 41 21:58:52 -1583.886246 0.0174 FIRE: 42 21:58:52 -1583.886398 0.0172 FIRE: 43 21:58:52 -1583.886550 0.0162 FIRE: 44 21:58:52 -1583.886707 0.0142 FIRE: 45 21:58:52 -1583.886871 0.0111 FIRE: 46 21:58:52 -1583.887028 0.0115 FIRE: 47 21:58:52 -1583.887155 0.0113 FIRE: 48 21:58:52 -1583.887220 0.0079 FIRE: 49 21:58:52 -1583.887200 0.0060 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746901 Iterations: 256 Function evaluations: 507 Current VFE: 4.74690092637 Energy of Supercell: -1595.02039293 Unrelaxed Cell Volume: 3937.76995087 Current Relaxed Cell Volume: 3932.5058441 Current Relaxation Volume: 5.26410676537 Current Cell: [[1.57842180e+01 0.00000000e+00 0.00000000e+00] [3.74504154e-05 1.57842225e+01 0.00000000e+00] [4.07755233e-05 8.21578487e-05 1.57842195e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:04 -1583.893410 0.0058 FIRE: 1 21:59:04 -1583.893423 0.0050 FIRE: 2 21:59:05 -1583.893437 0.0034 FIRE: 3 21:59:05 -1583.893444 0.0025 FIRE: 4 21:59:05 -1583.893444 0.0033 FIRE: 5 21:59:05 -1583.893445 0.0031 FIRE: 6 21:59:05 -1583.893446 0.0027 FIRE: 7 21:59:05 -1583.893448 0.0022 FIRE: 8 21:59:05 -1583.893450 0.0016 FIRE: 9 21:59:05 -1583.893452 0.0012 FIRE: 10 21:59:05 -1583.893453 0.0014 FIRE: 11 21:59:05 -1583.893453 0.0015 FIRE: 12 21:59:05 -1583.893453 0.0015 FIRE: 13 21:59:05 -1583.893454 0.0014 FIRE: 14 21:59:05 -1583.893455 0.0013 FIRE: 15 21:59:05 -1583.893456 0.0010 Relaxation Completed. Steps: 15 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746855 Iterations: 261 Function evaluations: 499 Current VFE: 4.74685540723 Energy of Supercell: -1595.02039293 Unrelaxed Cell Volume: 3937.76995087 Current Relaxed Cell Volume: 3932.50501763 Current Relaxation Volume: 5.2649332361 Current Cell: [[1.57842187e+01 0.00000000e+00 0.00000000e+00] [1.96185903e-07 1.57842194e+01 0.00000000e+00] [4.26967154e-07 8.22094453e-07 1.57842186e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:16 -1583.893456 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.746855 Iterations: 112 Function evaluations: 279 Step Time Energy fmax FIRE: 0 21:59:23 -1583.893456 0.0010 FIRE: 1 21:59:23 -1583.893456 0.0008 FIRE: 2 21:59:23 -1583.893457 0.0005 FIRE: 3 21:59:23 -1583.893457 0.0005 FIRE: 4 21:59:23 -1583.893457 0.0005 FIRE: 5 21:59:23 -1583.893457 0.0004 FIRE: 6 21:59:23 -1583.893457 0.0004 FIRE: 7 21:59:23 -1583.893457 0.0003 FIRE: 8 21:59:23 -1583.893457 0.0003 FIRE: 9 21:59:23 -1583.893458 0.0003 FIRE: 10 21:59:23 -1583.893458 0.0003 FIRE: 11 21:59:23 -1583.893458 0.0003 FIRE: 12 21:59:23 -1583.893458 0.0003 FIRE: 13 21:59:23 -1583.893458 0.0003 FIRE: 14 21:59:23 -1583.893458 0.0002 FIRE: 15 21:59:23 -1583.893458 0.0001 FIRE: 16 21:59:23 -1583.893458 0.0001 FIRE: 17 21:59:23 -1583.893458 0.0001 FIRE: 18 21:59:24 -1583.893458 0.0001 FIRE: 19 21:59:24 -1583.893458 0.0001 Optimization terminated successfully. Current function value: 4.746853 Iterations: 188 Function evaluations: 441 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 4.74685347163 Vacancy Formation Energy (unrelaxed): 6.38008157173 Unrelaxed Cell Volume: 3937.76995087 Relaxed Cell Volume: 3932.50501763 Relaxation Volume: 5.2649332361 Relaxed Cell Vector: [15.784218339836363, 2.0552729740931364e-07, 15.78422062497303, 4.377650055096237e-07, 7.903718575844854e-07, 15.784219868244579] Unrelaxed Cell Vector: [15.79125985505, 0.0, 15.79125985505, 0.0, 0.0, 15.79125985505] Relaxed Cell: [[1.57842183e+01 0.00000000e+00 0.00000000e+00] [2.05527297e-07 1.57842206e+01 0.00000000e+00] [4.37765006e-07 7.90371858e-07 1.57842199e+01]] Unrelaxed Cell: [[15.79125986 0. 0. ] [ 0. 15.79125986 0. ] [ 0. 0. 15.79125986]] Supercell Size: 6 Unrelaxed Cell: [[18.94951183 0. 0. ] [ 0. 18.94951183 0. ] [ 0. 0. 18.94951183]] Unrelaxed Cell Vector: [18.949511826060004, 0.0, 18.949511826060004, 0.0, 0.0, 18.949511826060004] Unrelaxed Cell Energy: -2756.19523899 Energy of Unrelaxed Cell With Vacancy: -2756.19523899 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:35 -2743.435076 1.5254 FIRE: 1 21:59:35 -2743.625190 1.2951 FIRE: 2 21:59:35 -2743.907333 0.9168 FIRE: 3 21:59:35 -2744.187852 0.5445 FIRE: 4 21:59:35 -2744.434765 0.5355 FIRE: 5 21:59:35 -2744.634782 0.4150 FIRE: 6 21:59:35 -2744.770164 0.2864 FIRE: 7 21:59:35 -2744.843168 0.3246 FIRE: 8 21:59:35 -2744.878611 0.3573 FIRE: 9 21:59:35 -2744.891772 0.3377 FIRE: 10 21:59:35 -2744.915970 0.2999 FIRE: 11 21:59:35 -2744.947454 0.2469 FIRE: 12 21:59:35 -2744.981704 0.2191 FIRE: 13 21:59:35 -2745.014422 0.1837 FIRE: 14 21:59:35 -2745.042395 0.1376 FIRE: 15 21:59:35 -2745.063932 0.0858 FIRE: 16 21:59:35 -2745.079928 0.0954 FIRE: 17 21:59:35 -2745.089026 0.0894 FIRE: 18 21:59:35 -2745.091219 0.1666 FIRE: 19 21:59:35 -2745.091870 0.1642 FIRE: 20 21:59:35 -2745.093132 0.1595 FIRE: 21 21:59:35 -2745.094927 0.1524 FIRE: 22 21:59:35 -2745.097148 0.1433 FIRE: 23 21:59:35 -2745.099666 0.1322 FIRE: 24 21:59:35 -2745.102342 0.1194 FIRE: 25 21:59:35 -2745.105037 0.1051 FIRE: 26 21:59:35 -2745.107892 0.0880 FIRE: 27 21:59:35 -2745.110736 0.0681 FIRE: 28 21:59:35 -2745.113372 0.0503 FIRE: 29 21:59:35 -2745.115636 0.0449 FIRE: 30 21:59:35 -2745.117487 0.0381 FIRE: 31 21:59:35 -2745.119072 0.0333 FIRE: 32 21:59:35 -2745.120656 0.0348 FIRE: 33 21:59:35 -2745.122449 0.0419 FIRE: 34 21:59:35 -2745.124389 0.0402 FIRE: 35 21:59:35 -2745.126023 0.0293 FIRE: 36 21:59:35 -2745.126707 0.0159 FIRE: 37 21:59:36 -2745.126777 0.0154 FIRE: 38 21:59:36 -2745.126907 0.0145 FIRE: 39 21:59:36 -2745.127080 0.0131 FIRE: 40 21:59:36 -2745.127273 0.0114 FIRE: 41 21:59:36 -2745.127464 0.0107 FIRE: 42 21:59:36 -2745.127629 0.0103 FIRE: 43 21:59:36 -2745.127754 0.0096 FIRE: 44 21:59:36 -2745.127834 0.0083 FIRE: 45 21:59:36 -2745.127854 0.0060 FIRE: 46 21:59:36 -2745.127856 0.0059 FIRE: 47 21:59:36 -2745.127858 0.0057 FIRE: 48 21:59:36 -2745.127862 0.0054 FIRE: 49 21:59:36 -2745.127866 0.0051 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683512 Iterations: 384 Function evaluations: 695 Current VFE: 4.68351180001 Energy of Supercell: -2756.19523899 Unrelaxed Cell Volume: 6804.4664751 Current Relaxed Cell Volume: 6799.0793905 Current Relaxation Volume: 5.3870846027 Current Cell: [[ 1.89444995e+01 0.00000000e+00 0.00000000e+00] [ 4.21855413e-05 1.89445099e+01 0.00000000e+00] [ 9.89640238e-06 -7.32499972e-08 1.89445198e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:05 -2745.131646 0.0035 FIRE: 1 22:00:05 -2745.131652 0.0026 FIRE: 2 22:00:05 -2745.131660 0.0018 FIRE: 3 22:00:05 -2745.131666 0.0013 FIRE: 4 22:00:05 -2745.131669 0.0015 FIRE: 5 22:00:05 -2745.131669 0.0014 FIRE: 6 22:00:05 -2745.131670 0.0013 FIRE: 7 22:00:05 -2745.131670 0.0012 FIRE: 8 22:00:05 -2745.131671 0.0011 FIRE: 9 22:00:05 -2745.131672 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683486 Iterations: 187 Function evaluations: 401 Current VFE: 4.6834855035 Energy of Supercell: -2756.19523899 Unrelaxed Cell Volume: 6804.4664751 Current Relaxed Cell Volume: 6799.08023025 Current Relaxation Volume: 5.38624485569 Current Cell: [[ 1.89445075e+01 0.00000000e+00 0.00000000e+00] [-3.36239692e-07 1.89445092e+01 0.00000000e+00] [ 9.56786218e-06 -1.29226765e-07 1.89445148e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:20 -2745.131672 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.683486 Iterations: 157 Function evaluations: 354 Step Time Energy fmax FIRE: 0 22:00:33 -2745.131672 0.0009 FIRE: 1 22:00:33 -2745.131672 0.0009 FIRE: 2 22:00:33 -2745.131673 0.0008 FIRE: 3 22:00:33 -2745.131674 0.0007 FIRE: 4 22:00:34 -2745.131675 0.0007 FIRE: 5 22:00:34 -2745.131676 0.0006 FIRE: 6 22:00:34 -2745.131677 0.0005 FIRE: 7 22:00:34 -2745.131678 0.0004 FIRE: 8 22:00:34 -2745.131679 0.0002 FIRE: 9 22:00:34 -2745.131679 0.0001 FIRE: 10 22:00:34 -2745.131679 0.0001 FIRE: 11 22:00:34 -2745.131679 0.0001 FIRE: 12 22:00:34 -2745.131679 0.0001 FIRE: 13 22:00:34 -2745.131679 0.0001 FIRE: 14 22:00:34 -2745.131679 0.0001 FIRE: 15 22:00:34 -2745.131679 0.0001 FIRE: 16 22:00:34 -2745.131679 0.0001 FIRE: 17 22:00:34 -2745.131679 0.0001 FIRE: 18 22:00:34 -2745.131679 0.0001 FIRE: 19 22:00:34 -2745.131679 0.0001 Optimization terminated successfully. Current function value: 4.683478 Iterations: 197 Function evaluations: 462 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 4.68347836591 Vacancy Formation Energy (unrelaxed): 6.38008157173 Unrelaxed Cell Volume: 6804.4664751 Relaxed Cell Volume: 6799.08023025 Relaxation Volume: 5.38624485569 Relaxed Cell Vector: [18.944512144024422, -4.6391610997472487e-07, 18.944511101698197, 1.3088308188877613e-07, -1.848734722513561e-07, 18.944511959457767] Unrelaxed Cell Vector: [18.949511826060004, 0.0, 18.949511826060004, 0.0, 0.0, 18.949511826060004] Relaxed Cell: [[ 1.89445121e+01 0.00000000e+00 0.00000000e+00] [-4.63916110e-07 1.89445111e+01 0.00000000e+00] [ 1.30883082e-07 -1.84873472e-07 1.89445120e+01]] Unrelaxed Cell: [[18.94951183 0. 0. ] [ 0. 18.94951183 0. ] [ 0. 0. 18.94951183]] Supercell Size: 7 Unrelaxed Cell: [[22.1077638 0. 0. ] [ 0. 22.1077638 0. ] [ 0. 0. 22.1077638]] Unrelaxed Cell Vector: [22.107763797070003, 0.0, 22.107763797070003, 0.0, 0.0, 22.107763797070003] Unrelaxed Cell Energy: -4376.73595821 Energy of Unrelaxed Cell With Vacancy: -4376.73595821 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:55 -4363.975795 1.5254 FIRE: 1 22:00:55 -4364.165909 1.2951 FIRE: 2 22:00:55 -4364.448052 0.9168 FIRE: 3 22:00:55 -4364.728571 0.5445 FIRE: 4 22:00:55 -4364.975481 0.5355 FIRE: 5 22:00:55 -4365.175489 0.4150 FIRE: 6 22:00:55 -4365.310857 0.2864 FIRE: 7 22:00:55 -4365.383836 0.3246 FIRE: 8 22:00:55 -4365.419242 0.3574 FIRE: 9 22:00:55 -4365.432406 0.3377 FIRE: 10 22:00:55 -4365.456610 0.2999 FIRE: 11 22:00:55 -4365.488106 0.2469 FIRE: 12 22:00:55 -4365.522384 0.2191 FIRE: 13 22:00:55 -4365.555189 0.1837 FIRE: 14 22:00:55 -4365.583400 0.1376 FIRE: 15 22:00:55 -4365.605531 0.0860 FIRE: 16 22:00:55 -4365.622992 0.0959 FIRE: 17 22:00:55 -4365.635239 0.0910 FIRE: 18 22:00:55 -4365.643036 0.1639 FIRE: 19 22:00:55 -4365.648754 0.2283 FIRE: 20 22:00:55 -4365.655782 0.2520 FIRE: 21 22:00:55 -4365.666132 0.2206 FIRE: 22 22:00:55 -4365.677814 0.1339 FIRE: 23 22:00:55 -4365.686185 0.0797 FIRE: 24 22:00:55 -4365.689382 0.0754 FIRE: 25 22:00:55 -4365.691074 0.0655 FIRE: 26 22:00:55 -4365.694028 0.0477 FIRE: 27 22:00:56 -4365.697541 0.0332 FIRE: 28 22:00:56 -4365.700871 0.0282 FIRE: 29 22:00:56 -4365.703482 0.0302 FIRE: 30 22:00:56 -4365.705167 0.0478 FIRE: 31 22:00:56 -4365.706004 0.0539 FIRE: 32 22:00:56 -4365.706180 0.0467 FIRE: 33 22:00:56 -4365.706236 0.0454 FIRE: 34 22:00:56 -4365.706344 0.0429 FIRE: 35 22:00:56 -4365.706494 0.0393 FIRE: 36 22:00:56 -4365.706673 0.0346 FIRE: 37 22:00:56 -4365.706867 0.0290 FIRE: 38 22:00:56 -4365.707060 0.0227 FIRE: 39 22:00:56 -4365.707239 0.0160 FIRE: 40 22:00:56 -4365.707406 0.0098 FIRE: 41 22:00:56 -4365.707541 0.0076 FIRE: 42 22:00:56 -4365.707629 0.0078 FIRE: 43 22:00:56 -4365.707663 0.0145 FIRE: 44 22:00:56 -4365.707666 0.0143 FIRE: 45 22:00:56 -4365.707672 0.0139 FIRE: 46 22:00:56 -4365.707679 0.0133 FIRE: 47 22:00:56 -4365.707689 0.0126 FIRE: 48 22:00:56 -4365.707700 0.0117 FIRE: 49 22:00:56 -4365.707713 0.0106 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645711 Iterations: 296 Function evaluations: 558 Current VFE: 4.64571068525 Energy of Supercell: -4376.73595821 Unrelaxed Cell Volume: 10805.2407452 Current Relaxed Cell Volume: 10799.7872057 Current Relaxation Volume: 5.45353945811 Current Cell: [[2.21040499e+01 0.00000000e+00 0.00000000e+00] [2.84239342e-05 2.21040394e+01 0.00000000e+00] [3.33858397e-05 4.41209993e-05 2.21040421e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:01:31 -4365.710166 0.0083 FIRE: 1 22:01:31 -4365.710187 0.0069 FIRE: 2 22:01:31 -4365.710221 0.0046 FIRE: 3 22:01:31 -4365.710263 0.0046 FIRE: 4 22:01:31 -4365.710307 0.0049 FIRE: 5 22:01:31 -4365.710352 0.0045 FIRE: 6 22:01:31 -4365.710399 0.0039 FIRE: 7 22:01:31 -4365.710442 0.0033 FIRE: 8 22:01:31 -4365.710481 0.0021 FIRE: 9 22:01:31 -4365.710508 0.0026 FIRE: 10 22:01:31 -4365.710518 0.0014 FIRE: 11 22:01:31 -4365.710518 0.0013 FIRE: 12 22:01:31 -4365.710520 0.0012 FIRE: 13 22:01:31 -4365.710521 0.0011 FIRE: 14 22:01:31 -4365.710522 0.0009 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645355 Iterations: 292 Function evaluations: 552 Current VFE: 4.64535468431 Energy of Supercell: -4376.73595821 Unrelaxed Cell Volume: 10805.2407452 Current Relaxed Cell Volume: 10799.7963326 Current Relaxation Volume: 5.44441262032 Current Cell: [[ 2.21040542e+01 0.00000000e+00 0.00000000e+00] [ 1.87380774e-06 2.21040512e+01 0.00000000e+00] [ 2.33370030e-07 -2.88842820e-07 2.21040448e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:06 -4365.710522 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 4.645355 Iterations: 113 Function evaluations: 293 Step Time Energy fmax FIRE: 0 22:02:23 -4365.710522 0.0009 FIRE: 1 22:02:23 -4365.710522 0.0008 FIRE: 2 22:02:23 -4365.710523 0.0005 FIRE: 3 22:02:23 -4365.710523 0.0005 FIRE: 4 22:02:24 -4365.710524 0.0004 FIRE: 5 22:02:24 -4365.710524 0.0003 FIRE: 6 22:02:24 -4365.710525 0.0003 FIRE: 7 22:02:24 -4365.710525 0.0003 FIRE: 8 22:02:24 -4365.710525 0.0002 FIRE: 9 22:02:24 -4365.710525 0.0001 FIRE: 10 22:02:24 -4365.710525 0.0001 FIRE: 11 22:02:24 -4365.710525 0.0001 FIRE: 12 22:02:24 -4365.710525 0.0001 FIRE: 13 22:02:24 -4365.710525 0.0001 FIRE: 14 22:02:24 -4365.710525 0.0001 FIRE: 15 22:02:24 -4365.710525 0.0001 FIRE: 16 22:02:24 -4365.710525 0.0001 FIRE: 17 22:02:24 -4365.710525 0.0001 FIRE: 18 22:02:24 -4365.710525 0.0000 FIRE: 19 22:02:24 -4365.710525 0.0000 Optimization terminated successfully. Current function value: 4.645351 Iterations: 174 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 4.64535142059 Vacancy Formation Energy (unrelaxed): 6.38008157174 Unrelaxed Cell Volume: 10805.2407452 Relaxed Cell Volume: 10799.7963326 Relaxation Volume: 5.44441262032 Relaxed Cell Vector: [22.104051048958674, 1.8886340082089433e-06, 22.10405023825394, 2.3752160132018e-07, -2.955243999650533e-07, 22.1040489420687] Unrelaxed Cell Vector: [22.107763797070003, 0.0, 22.107763797070003, 0.0, 0.0, 22.107763797070003] Relaxed Cell: [[ 2.21040510e+01 0.00000000e+00 0.00000000e+00] [ 1.88863401e-06 2.21040502e+01 0.00000000e+00] [ 2.37521601e-07 -2.95524400e-07 2.21040489e+01]] Unrelaxed Cell: [[22.1077638 0. 0. ] [ 0. 22.1077638 0. ] [ 0. 0. 22.1077638]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [6.380081571725896, 6.380081571728169, 6.3800815717440855] Formation Energy By Size: [4.7468534716269914, 4.683478365914652, 4.645351420587758] Relaxation Volume By Size: [5.2649332360961125, 5.386244855691984, 5.444412620317962] [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: [6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -6.74553123e-10]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [4.74685347 4.68347837] Fitting Results: (array([ 4.59642465, 18.80360279]), 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: [5.26493324 5.38624486] Fitting Results: (array([ 5.5528817 , -35.99355746]), 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: [6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -9.28548364e-09]), 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: [4.68347837 4.64535142] Fitting Results: (array([ 4.58050559, 22.2421191 ]), 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: [5.38624486 5.44441262] Fitting Results: (array([ 5.54334362, -33.93333343]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -3.17388550e-09]), array([6.16347041e-23]), 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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.58928817, 19.80168026]), array([9.82921689e-06]), 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: [5.26493324 5.38624486 5.44441262] Fitting Results: (array([ 5.5486058 , -35.39554861]), array([3.52862608e-06]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -5.54650686e-08, 2.22918039e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.56381626, 40.68383307, -89.02090708]), 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: [5.26493324 5.38624486 5.44441262] Fitting Results: (array([ 5.53334403, -22.88378212, -53.3378341 ]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -3.03510964e-08, 5.22577037e-07]), 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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.56839576, 30.65472733, -208.68783043]), 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: [5.26493324 5.38624486 5.44441262] Fitting Results: (array([ 5.53608788, -28.89282871, -125.03755852]), 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: [6.38008157 6.38008157 6.38008157] Fitting Results: (array([ 6.38008157e+00, -2.20622149e-08, 1.69344824e-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: [4.74685347 4.68347837 4.64535142] Fitting Results: (array([ 4.57137769, 27.34461499, -676.26782808]), 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: [5.26493324 5.38624486 5.44441262] Fitting Results: (array([ 5.53787454, -30.87611813, -405.19314401]), 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([6.380081571731293, 6.380081571771156]) list([6.380081571749165]) list([6.380081571812945]) list([6.380081571801478]) list([6.380081571794015])] Formation Energy Fits By Size: [list([4.596424649276826, 4.580505592315245]) list([4.58928817469572]) list([4.5638162584039135]) list([4.5683957587425645]) list([4.571377692681316])] Relaxation Volume Fits By Size: [list([5.552881695796204, 5.543343621571594]) list([5.548605800281734]) list([5.533344027626435]) list([5.536087884517399]) list([5.5378745423143645])] [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" 6.380081571771156 "source-unit" "eV" "source-std-uncert-value" 3.263719918590282e-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" [ "bcc" ] } "host-a" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1582519710100003 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.380081571728702 "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" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1582519710100003 "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" [ "Mo" ] } } { "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" 4.580505592315245 "source-unit" "eV" "source-std-uncert-value" 0.016689334230453882 } "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" 3.1582519710100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1582519710100003 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" 6.380081571728702 "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" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1582519710100003 "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" [ "Mo" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.543343621571594 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009999711624929151 } "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" 3.1582519710100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1582519710100003 "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" [ "Mo" ] } } ]