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: Mn bcc IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 [2.7879842892299997] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[13.93992145 0. 0. ] [ 0. 13.93992145 0. ] [ 0. 0. 13.93992145]] Unrelaxed Cell Vector: [13.939921446149999, 0.0, 13.939921446149999, 0.0, 0.0, 13.939921446149999] Unrelaxed Cell Energy: -2264.04882636 Energy of Unrelaxed Cell With Vacancy: -2264.04882636 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:27 -2252.016515 0.5872 FIRE: 1 21:58:27 -2252.063411 0.5189 FIRE: 2 21:58:27 -2252.134617 0.3912 FIRE: 3 21:58:27 -2252.197173 0.2209 FIRE: 4 21:58:27 -2252.225820 0.0698 FIRE: 5 21:58:27 -2252.220071 0.1376 FIRE: 6 21:58:27 -2252.221893 0.1327 FIRE: 7 21:58:27 -2252.225262 0.1232 FIRE: 8 21:58:27 -2252.229670 0.1095 FIRE: 9 21:58:27 -2252.234461 0.0920 FIRE: 10 21:58:27 -2252.238941 0.0716 FIRE: 11 21:58:27 -2252.242494 0.0491 FIRE: 12 21:58:27 -2252.244711 0.0290 FIRE: 13 21:58:27 -2252.245538 0.0304 FIRE: 14 21:58:27 -2252.245568 0.0302 FIRE: 15 21:58:27 -2252.245629 0.0297 FIRE: 16 21:58:27 -2252.245718 0.0290 FIRE: 17 21:58:27 -2252.245833 0.0280 FIRE: 18 21:58:27 -2252.245970 0.0268 FIRE: 19 21:58:27 -2252.246126 0.0255 FIRE: 20 21:58:27 -2252.246296 0.0239 FIRE: 21 21:58:27 -2252.246497 0.0229 FIRE: 22 21:58:27 -2252.246728 0.0225 FIRE: 23 21:58:28 -2252.246986 0.0219 FIRE: 24 21:58:28 -2252.247270 0.0212 FIRE: 25 21:58:28 -2252.247574 0.0203 FIRE: 26 21:58:28 -2252.247898 0.0192 FIRE: 27 21:58:28 -2252.248244 0.0179 FIRE: 28 21:58:28 -2252.248616 0.0183 FIRE: 29 21:58:28 -2252.249017 0.0176 FIRE: 30 21:58:28 -2252.249434 0.0154 FIRE: 31 21:58:28 -2252.249824 0.0113 FIRE: 32 21:58:28 -2252.250117 0.0068 FIRE: 33 21:58:28 -2252.250253 0.0072 FIRE: 34 21:58:28 -2252.250246 0.0061 FIRE: 35 21:58:28 -2252.250254 0.0059 FIRE: 36 21:58:28 -2252.250267 0.0055 FIRE: 37 21:58:28 -2252.250284 0.0050 FIRE: 38 21:58:28 -2252.250302 0.0043 FIRE: 39 21:58:28 -2252.250320 0.0035 FIRE: 40 21:58:28 -2252.250334 0.0026 FIRE: 41 21:58:28 -2252.250344 0.0022 FIRE: 42 21:58:28 -2252.250352 0.0029 FIRE: 43 21:58:28 -2252.250357 0.0034 FIRE: 44 21:58:28 -2252.250362 0.0034 FIRE: 45 21:58:28 -2252.250369 0.0029 FIRE: 46 21:58:28 -2252.250377 0.0020 FIRE: 47 21:58:28 -2252.250382 0.0014 FIRE: 48 21:58:28 -2252.250379 0.0013 FIRE: 49 21:58:28 -2252.250380 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.725931 Iterations: 181 Function evaluations: 404 Current VFE: 2.72593052826 Energy of Supercell: -2264.04882636 Unrelaxed Cell Volume: 2708.82518966 Current Relaxed Cell Volume: 2703.72138615 Current Relaxation Volume: 5.1038035105 Current Cell: [[ 1.39311598e+01 0.00000000e+00 0.00000000e+00] [ 7.07122136e-05 1.39311620e+01 0.00000000e+00] [ 1.04295303e-04 -2.74014912e-05 1.39311612e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:43 -2252.266701 0.0215 FIRE: 1 21:58:43 -2252.266743 0.0200 FIRE: 2 21:58:43 -2252.266816 0.0170 FIRE: 3 21:58:43 -2252.266897 0.0129 FIRE: 4 21:58:43 -2252.266968 0.0083 FIRE: 5 21:58:43 -2252.267017 0.0046 FIRE: 6 21:58:43 -2252.267043 0.0058 FIRE: 7 21:58:43 -2252.267054 0.0066 FIRE: 8 21:58:43 -2252.267056 0.0064 FIRE: 9 21:58:43 -2252.267059 0.0061 FIRE: 10 21:58:43 -2252.267064 0.0057 FIRE: 11 21:58:43 -2252.267069 0.0052 FIRE: 12 21:58:43 -2252.267075 0.0045 FIRE: 13 21:58:43 -2252.267081 0.0038 FIRE: 14 21:58:43 -2252.267086 0.0031 FIRE: 15 21:58:43 -2252.267091 0.0022 FIRE: 16 21:58:43 -2252.267096 0.0016 FIRE: 17 21:58:43 -2252.267099 0.0022 FIRE: 18 21:58:43 -2252.267101 0.0027 FIRE: 19 21:58:43 -2252.267103 0.0030 FIRE: 20 21:58:43 -2252.267105 0.0029 FIRE: 21 21:58:44 -2252.267107 0.0025 FIRE: 22 21:58:44 -2252.267110 0.0017 FIRE: 23 21:58:44 -2252.267111 0.0008 Relaxation Completed. Steps: 23 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.725510 Iterations: 157 Function evaluations: 351 Current VFE: 2.72551035829 Energy of Supercell: -2264.04882636 Unrelaxed Cell Volume: 2708.82518966 Current Relaxed Cell Volume: 2703.59948333 Current Relaxation Volume: 5.22570632364 Current Cell: [[ 1.39309514e+01 0.00000000e+00 0.00000000e+00] [ 7.18681446e-05 1.39309519e+01 0.00000000e+00] [ 1.01560832e-04 -2.81636780e-05 1.39309517e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 21:58:56 -2252.267121 0.0011 FIRE: 1 21:58:56 -2252.267121 0.0010 FIRE: 2 21:58:56 -2252.267122 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.725509 Iterations: 274 Function evaluations: 526 Current VFE: 2.72550897558 Energy of Supercell: -2264.04882636 Unrelaxed Cell Volume: 2708.82518966 Current Relaxed Cell Volume: 2703.59817028 Current Relaxation Volume: 5.22701937783 Current Cell: [[1.39309490e+01 0.00000000e+00 0.00000000e+00] [4.67780569e-07 1.39309491e+01 0.00000000e+00] [1.22251776e-06 3.24386178e-07 1.39309500e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:16 -2252.267122 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.725509 Iterations: 112 Function evaluations: 277 Step Time Energy fmax FIRE: 0 21:59:27 -2252.267122 0.0009 FIRE: 1 21:59:27 -2252.267122 0.0009 FIRE: 2 21:59:27 -2252.267123 0.0007 FIRE: 3 21:59:27 -2252.267123 0.0006 FIRE: 4 21:59:27 -2252.267124 0.0004 FIRE: 5 21:59:27 -2252.267124 0.0002 FIRE: 6 21:59:27 -2252.267124 0.0002 FIRE: 7 21:59:27 -2252.267124 0.0002 FIRE: 8 21:59:27 -2252.267124 0.0002 FIRE: 9 21:59:27 -2252.267124 0.0002 FIRE: 10 21:59:27 -2252.267124 0.0002 FIRE: 11 21:59:27 -2252.267124 0.0002 FIRE: 12 21:59:27 -2252.267124 0.0001 FIRE: 13 21:59:27 -2252.267124 0.0001 FIRE: 14 21:59:27 -2252.267124 0.0001 FIRE: 15 21:59:27 -2252.267124 0.0001 FIRE: 16 21:59:27 -2252.267124 0.0000 FIRE: 17 21:59:27 -2252.267124 0.0000 FIRE: 18 21:59:27 -2252.267124 0.0000 FIRE: 19 21:59:27 -2252.267124 0.0000 Optimization terminated successfully. Current function value: 2.725507 Iterations: 192 Function evaluations: 456 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.72550703478 Vacancy Formation Energy (unrelaxed): 2.97611569521 Unrelaxed Cell Volume: 2708.82518966 Relaxed Cell Volume: 2703.59817028 Relaxation Volume: 5.22701937783 Relaxed Cell Vector: [13.930942105014985, 4.718290006272381e-07, 13.930940218484151, 1.2621934667235582e-06, 3.1724294132396207e-07, 13.930941367278052] Unrelaxed Cell Vector: [13.939921446149999, 0.0, 13.939921446149999, 0.0, 0.0, 13.939921446149999] Relaxed Cell: [[1.39309421e+01 0.00000000e+00 0.00000000e+00] [4.71829001e-07 1.39309402e+01 0.00000000e+00] [1.26219347e-06 3.17242941e-07 1.39309414e+01]] Unrelaxed Cell: [[13.93992145 0. 0. ] [ 0. 13.93992145 0. ] [ 0. 0. 13.93992145]] Supercell Size: 6 Unrelaxed Cell: [[16.72790574 0. 0. ] [ 0. 16.72790574 0. ] [ 0. 0. 16.72790574]] Unrelaxed Cell Vector: [16.72790573538, 0.0, 16.72790573538, 0.0, 0.0, 16.72790573538] Unrelaxed Cell Energy: -3912.27637196 Energy of Unrelaxed Cell With Vacancy: -3912.27637196 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 21:59:45 -3900.244061 0.5873 FIRE: 1 21:59:45 -3900.291237 0.5194 FIRE: 2 21:59:45 -3900.363139 0.3923 FIRE: 3 21:59:45 -3900.426958 0.2228 FIRE: 4 21:59:45 -3900.457391 0.0644 FIRE: 5 21:59:45 -3900.453241 0.1330 FIRE: 6 21:59:45 -3900.455029 0.1284 FIRE: 7 21:59:45 -3900.458339 0.1192 FIRE: 8 21:59:45 -3900.462684 0.1059 FIRE: 9 21:59:45 -3900.467434 0.0890 FIRE: 10 21:59:45 -3900.471930 0.0693 FIRE: 11 21:59:45 -3900.475592 0.0475 FIRE: 12 21:59:45 -3900.478045 0.0275 FIRE: 13 21:59:46 -3900.479293 0.0291 FIRE: 14 21:59:46 -3900.479403 0.0538 FIRE: 15 21:59:46 -3900.479480 0.0532 FIRE: 16 21:59:46 -3900.479632 0.0519 FIRE: 17 21:59:46 -3900.479849 0.0500 FIRE: 18 21:59:46 -3900.480121 0.0475 FIRE: 19 21:59:46 -3900.480434 0.0445 FIRE: 20 21:59:46 -3900.480775 0.0409 FIRE: 21 21:59:46 -3900.481126 0.0370 FIRE: 22 21:59:46 -3900.481510 0.0322 FIRE: 23 21:59:46 -3900.481910 0.0265 FIRE: 24 21:59:46 -3900.482302 0.0199 FIRE: 25 21:59:46 -3900.482665 0.0189 FIRE: 26 21:59:46 -3900.482990 0.0184 FIRE: 27 21:59:46 -3900.483293 0.0175 FIRE: 28 21:59:46 -3900.483612 0.0201 FIRE: 29 21:59:46 -3900.483991 0.0215 FIRE: 30 21:59:46 -3900.484448 0.0206 FIRE: 31 21:59:46 -3900.484943 0.0172 FIRE: 32 21:59:46 -3900.485362 0.0109 FIRE: 33 21:59:46 -3900.485578 0.0071 FIRE: 34 21:59:46 -3900.485587 0.0073 FIRE: 35 21:59:46 -3900.485605 0.0071 FIRE: 36 21:59:46 -3900.485637 0.0067 FIRE: 37 21:59:46 -3900.485678 0.0060 FIRE: 38 21:59:46 -3900.485721 0.0052 FIRE: 39 21:59:47 -3900.485759 0.0042 FIRE: 40 21:59:47 -3900.485787 0.0032 FIRE: 41 21:59:47 -3900.485803 0.0023 FIRE: 42 21:59:47 -3900.485812 0.0036 FIRE: 43 21:59:47 -3900.485816 0.0045 FIRE: 44 21:59:47 -3900.485817 0.0044 FIRE: 45 21:59:47 -3900.485820 0.0043 FIRE: 46 21:59:47 -3900.485823 0.0041 FIRE: 47 21:59:47 -3900.485827 0.0038 FIRE: 48 21:59:47 -3900.485832 0.0035 FIRE: 49 21:59:47 -3900.485837 0.0031 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724831 Iterations: 269 Function evaluations: 513 Current VFE: 2.72483059217 Energy of Supercell: -3912.27637196 Unrelaxed Cell Volume: 4680.84992773 Current Relaxed Cell Volume: 4675.7405102 Current Relaxation Volume: 5.10941752938 Current Cell: [[1.67218161e+01 0.00000000e+00 0.00000000e+00] [8.79121101e-05 1.67218162e+01 0.00000000e+00] [4.02548196e-05 4.79094942e-05 1.67218187e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:19 -3900.495346 0.0127 FIRE: 1 22:00:19 -3900.495364 0.0117 FIRE: 2 22:00:19 -3900.495394 0.0100 FIRE: 3 22:00:19 -3900.495428 0.0077 FIRE: 4 22:00:19 -3900.495457 0.0050 FIRE: 5 22:00:19 -3900.495481 0.0044 FIRE: 6 22:00:19 -3900.495500 0.0043 FIRE: 7 22:00:19 -3900.495516 0.0037 FIRE: 8 22:00:19 -3900.495528 0.0032 FIRE: 9 22:00:19 -3900.495537 0.0027 FIRE: 10 22:00:19 -3900.495544 0.0016 FIRE: 11 22:00:19 -3900.495547 0.0020 FIRE: 12 22:00:19 -3900.495548 0.0019 FIRE: 13 22:00:19 -3900.495549 0.0017 FIRE: 14 22:00:19 -3900.495551 0.0015 FIRE: 15 22:00:19 -3900.495553 0.0013 FIRE: 16 22:00:19 -3900.495554 0.0013 FIRE: 17 22:00:19 -3900.495556 0.0013 FIRE: 18 22:00:19 -3900.495557 0.0011 FIRE: 19 22:00:20 -3900.495558 0.0009 Relaxation Completed. Steps: 19 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724616 Iterations: 179 Function evaluations: 386 Current VFE: 2.72461626133 Energy of Supercell: -3912.27637196 Unrelaxed Cell Volume: 4680.84992773 Current Relaxed Cell Volume: 4675.65307391 Current Relaxation Volume: 5.19685381853 Current Cell: [[1.67217137e+01 0.00000000e+00 0.00000000e+00] [8.64619808e-05 1.67217138e+01 0.00000000e+00] [4.11104313e-05 4.86278297e-05 1.67217108e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:00:44 -3900.495560 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724616 Iterations: 289 Function evaluations: 536 Step Time Energy fmax FIRE: 0 22:01:18 -3900.495560 0.0007 FIRE: 1 22:01:18 -3900.495561 0.0006 FIRE: 2 22:01:18 -3900.495561 0.0005 FIRE: 3 22:01:18 -3900.495561 0.0003 FIRE: 4 22:01:18 -3900.495561 0.0003 FIRE: 5 22:01:18 -3900.495561 0.0004 FIRE: 6 22:01:18 -3900.495561 0.0004 FIRE: 7 22:01:18 -3900.495562 0.0003 FIRE: 8 22:01:19 -3900.495562 0.0002 FIRE: 9 22:01:19 -3900.495562 0.0001 FIRE: 10 22:01:19 -3900.495562 0.0001 FIRE: 11 22:01:19 -3900.495562 0.0001 FIRE: 12 22:01:19 -3900.495562 0.0001 FIRE: 13 22:01:19 -3900.495562 0.0001 FIRE: 14 22:01:19 -3900.495562 0.0001 FIRE: 15 22:01:19 -3900.495562 0.0001 FIRE: 16 22:01:19 -3900.495562 0.0001 FIRE: 17 22:01:19 -3900.495562 0.0000 FIRE: 18 22:01:19 -3900.495562 0.0000 FIRE: 19 22:01:19 -3900.495562 0.0000 Optimization terminated successfully. Current function value: 2.724615 Iterations: 366 Function evaluations: 700 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.7246148109 Vacancy Formation Energy (unrelaxed): 2.97611569522 Unrelaxed Cell Volume: 4680.84992773 Relaxed Cell Volume: 4675.65307391 Relaxation Volume: 5.19685381853 Relaxed Cell Vector: [16.721719220118356, -2.234555846919812e-07, 16.72171798491022, 5.945206746760918e-07, 5.403350011256105e-07, 16.72171533168943] Unrelaxed Cell Vector: [16.72790573538, 0.0, 16.72790573538, 0.0, 0.0, 16.72790573538] Relaxed Cell: [[ 1.67217192e+01 0.00000000e+00 0.00000000e+00] [-2.23455585e-07 1.67217180e+01 0.00000000e+00] [ 5.94520675e-07 5.40335001e-07 1.67217153e+01]] Unrelaxed Cell: [[16.72790574 0. 0. ] [ 0. 16.72790574 0. ] [ 0. 0. 16.72790574]] Supercell Size: 7 Unrelaxed Cell: [[19.51589002 0. 0. ] [ 0. 19.51589002 0. ] [ 0. 0. 19.51589002]] Unrelaxed Cell Vector: [19.515890024609998, 0.0, 19.515890024609998, 0.0, 0.0, 19.515890024609998] Unrelaxed Cell Energy: -6212.54997954 Energy of Unrelaxed Cell With Vacancy: -6212.54997954 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:05 -6200.517669 0.5873 FIRE: 1 22:02:05 -6200.564851 0.5194 FIRE: 2 22:02:05 -6200.636754 0.3924 FIRE: 3 22:02:05 -6200.700637 0.2233 FIRE: 4 22:02:05 -6200.731450 0.0637 FIRE: 5 22:02:06 -6200.728263 0.1320 FIRE: 6 22:02:06 -6200.730098 0.1273 FIRE: 7 22:02:06 -6200.733493 0.1181 FIRE: 8 22:02:06 -6200.737945 0.1048 FIRE: 9 22:02:06 -6200.742808 0.0879 FIRE: 10 22:02:06 -6200.747402 0.0682 FIRE: 11 22:02:06 -6200.751138 0.0465 FIRE: 12 22:02:06 -6200.753646 0.0282 FIRE: 13 22:02:06 -6200.754966 0.0312 FIRE: 14 22:02:06 -6200.755218 0.0557 FIRE: 15 22:02:06 -6200.755307 0.0550 FIRE: 16 22:02:06 -6200.755480 0.0537 FIRE: 17 22:02:06 -6200.755730 0.0517 FIRE: 18 22:02:06 -6200.756043 0.0491 FIRE: 19 22:02:06 -6200.756405 0.0460 FIRE: 20 22:02:06 -6200.756800 0.0424 FIRE: 21 22:02:06 -6200.757211 0.0383 FIRE: 22 22:02:07 -6200.757665 0.0333 FIRE: 23 22:02:07 -6200.758143 0.0275 FIRE: 24 22:02:07 -6200.758623 0.0208 FIRE: 25 22:02:07 -6200.759080 0.0200 FIRE: 26 22:02:07 -6200.759506 0.0197 FIRE: 27 22:02:07 -6200.759918 0.0191 FIRE: 28 22:02:07 -6200.760359 0.0202 FIRE: 29 22:02:07 -6200.760881 0.0214 FIRE: 30 22:02:07 -6200.761504 0.0202 FIRE: 31 22:02:07 -6200.762178 0.0163 FIRE: 32 22:02:07 -6200.762760 0.0096 FIRE: 33 22:02:07 -6200.763083 0.0086 FIRE: 34 22:02:07 -6200.763150 0.0100 FIRE: 35 22:02:07 -6200.763173 0.0097 FIRE: 36 22:02:07 -6200.763214 0.0091 FIRE: 37 22:02:07 -6200.763267 0.0082 FIRE: 38 22:02:07 -6200.763324 0.0071 FIRE: 39 22:02:07 -6200.763376 0.0059 FIRE: 40 22:02:07 -6200.763417 0.0045 FIRE: 41 22:02:07 -6200.763445 0.0034 FIRE: 42 22:02:07 -6200.763464 0.0037 FIRE: 43 22:02:07 -6200.763479 0.0048 FIRE: 44 22:02:07 -6200.763499 0.0053 FIRE: 45 22:02:08 -6200.763530 0.0049 FIRE: 46 22:02:08 -6200.763571 0.0039 FIRE: 47 22:02:08 -6200.763608 0.0021 FIRE: 48 22:02:08 -6200.763622 0.0020 FIRE: 49 22:02:08 -6200.763622 0.0020 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724106 Iterations: 171 Function evaluations: 379 Current VFE: 2.72410577336 Energy of Supercell: -6212.54997954 Unrelaxed Cell Volume: 7433.01632042 Current Relaxed Cell Volume: 7427.88245313 Current Relaxation Volume: 5.13386729276 Current Cell: [[1.95113941e+01 0.00000000e+00 0.00000000e+00] [1.00865254e-04 1.95113962e+01 0.00000000e+00] [2.62282235e-05 1.39445513e-05 1.95113973e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:02:40 -6200.769678 0.0077 FIRE: 1 22:02:40 -6200.769686 0.0072 FIRE: 2 22:02:41 -6200.769699 0.0063 FIRE: 3 22:02:41 -6200.769714 0.0050 FIRE: 4 22:02:41 -6200.769729 0.0036 FIRE: 5 22:02:41 -6200.769742 0.0021 FIRE: 6 22:02:41 -6200.769753 0.0025 FIRE: 7 22:02:41 -6200.769763 0.0026 FIRE: 8 22:02:41 -6200.769772 0.0021 FIRE: 9 22:02:41 -6200.769779 0.0013 FIRE: 10 22:02:41 -6200.769783 0.0009 Relaxation Completed. Steps: 10 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724000 Iterations: 171 Function evaluations: 371 Current VFE: 2.72400021711 Energy of Supercell: -6212.54997954 Unrelaxed Cell Volume: 7433.01632042 Current Relaxed Cell Volume: 7427.8207093 Current Relaxation Volume: 5.1956111242 Current Cell: [[1.95113430e+01 0.00000000e+00 0.00000000e+00] [9.98533413e-05 1.95113432e+01 0.00000000e+00] [2.67996202e-05 1.41760483e-05 1.95113393e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:03:12 -6200.769784 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.724000 Iterations: 230 Function evaluations: 455 Step Time Energy fmax FIRE: 0 22:03:50 -6200.769784 0.0009 FIRE: 1 22:03:50 -6200.769785 0.0008 FIRE: 2 22:03:50 -6200.769786 0.0008 FIRE: 3 22:03:50 -6200.769788 0.0007 FIRE: 4 22:03:50 -6200.769789 0.0007 FIRE: 5 22:03:50 -6200.769790 0.0007 FIRE: 6 22:03:50 -6200.769790 0.0005 FIRE: 7 22:03:50 -6200.769790 0.0004 FIRE: 8 22:03:51 -6200.769791 0.0005 FIRE: 9 22:03:51 -6200.769791 0.0005 FIRE: 10 22:03:51 -6200.769791 0.0005 FIRE: 11 22:03:51 -6200.769791 0.0005 FIRE: 12 22:03:51 -6200.769791 0.0005 FIRE: 13 22:03:51 -6200.769791 0.0004 FIRE: 14 22:03:51 -6200.769791 0.0004 FIRE: 15 22:03:51 -6200.769791 0.0003 FIRE: 16 22:03:51 -6200.769791 0.0003 FIRE: 17 22:03:51 -6200.769791 0.0002 FIRE: 18 22:03:51 -6200.769791 0.0001 FIRE: 19 22:03:51 -6200.769791 0.0001 Optimization terminated successfully. Current function value: 2.723993 Iterations: 265 Function evaluations: 552 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.7239927758 Vacancy Formation Energy (unrelaxed): 2.97611569518 Unrelaxed Cell Volume: 7433.01632042 Relaxed Cell Volume: 7427.8207093 Relaxation Volume: 5.1956111242 Relaxed Cell Vector: [19.511344338966797, 3.99916538033509e-06, 19.511341526584182, 1.2226549987195915e-06, 2.5053818375478955e-05, 19.511348908055588] Unrelaxed Cell Vector: [19.515890024609998, 0.0, 19.515890024609998, 0.0, 0.0, 19.515890024609998] Relaxed Cell: [[1.95113443e+01 0.00000000e+00 0.00000000e+00] [3.99916538e-06 1.95113415e+01 0.00000000e+00] [1.22265500e-06 2.50538184e-05 1.95113489e+01]] Unrelaxed Cell: [[19.51589002 0. 0. ] [ 0. 19.51589002 0. ] [ 0. 0. 19.51589002]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [2.9761156952095007, 2.9761156952172314, 2.9761156951826706] Formation Energy By Size: [2.725507034780094, 2.7246148108952184, 2.7239927758000704] Relaxation Volume By Size: [5.227019377830857, 5.196853818527416, 5.195611124199786] [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: [2.9761157 2.9761157] Fitting Results: (array([ 2.97611570e+00, -2.29366698e-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: [2.72550703 2.72461481] Fitting Results: (array([2.72338923, 0.26472577]), 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: [5.22701938 5.19685382] Fitting Results: (array([5.15541761, 8.95022089]), 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: [2.9761157 2.9761157] Fitting Results: (array([2.97611570e+00, 2.01617805e-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: [2.72461481 2.72399278] Fitting Results: (array([2.72293483, 0.36287666]), 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: [5.19685382 5.19561112] Fitting Results: (array([5.19349757, 0.72495069]), 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: [2.9761157 2.9761157 2.9761157] Fitting Results: (array([2.97611570e+00, 4.22423116e-09]), array([4.19202356e-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: [2.72550703 2.72461481 2.72399278] Fitting Results: (array([2.72318552, 0.29321544]), array([8.00875974e-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: [5.22701938 5.19685382 5.19561112] Fitting Results: (array([5.17248876, 6.56272112]), array([5.62441153e-05]), 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: [2.9761157 2.9761157 2.9761157] Fitting Results: (array([ 2.97611570e+00, 1.40597003e-07, -5.81359018e-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: [2.72550703 2.72461481 2.72399278] Fitting Results: (array([ 2.72245844, 0.88928706, -2.54106157]), 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: [5.22701938 5.19685382 5.19561112] Fitting Results: (array([ 5.2334201 , -43.38944839, 212.94679156]), 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: [2.9761157 2.9761157 2.9761157] Fitting Results: (array([ 2.97611570e+00, 7.51010284e-08, -1.36285459e-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: [2.72550703 2.72461481 2.72399278] Fitting Results: (array([ 2.72258916, 0.60301076, -5.95689984]), 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: [5.22701938 5.19685382 5.19561112] Fitting Results: (array([ 5.22246548, -19.39883809, 499.20187723]), 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: [2.9761157 2.9761157 2.9761157] Fitting Results: (array([ 2.97611570e+00, 5.34840429e-08, -4.41642771e-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: [2.72550703 2.72461481 2.72399278] Fitting Results: (array([ 2.72267427, 0.5085251 , -19.30375962]), 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: [5.22701938 5.19685382 5.19561112] Fitting Results: (array([ 5.2153324 , -11.48072285, 1617.69935787]), 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([2.9761156952278505, 2.9761156951238905]) list([2.976115695181246]) list([2.976115695014898]) list([2.9761156950448053]) list([2.97611569506428])] Formation Energy Fits By Size: [list([2.723389228635775, 2.7229348263469055]) list([2.7231855211930585]) list([2.72245843685051]) list([2.7225891566186964]) list([2.722674274575765])] Relaxation Volume Fits By Size: [list([5.15541761069302, 5.193497565343346]) list([5.172488761896737]) list([5.233420098444491]) list([5.222465481871544]) list([5.215332401725413])] [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" 2.9761156951238905 "source-unit" "eV" "source-std-uncert-value" 7.441311937216262e-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" 2.7879842892299997 "source-unit" "angstrom" } "host-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "host-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.056195305452382 "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" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } } { "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" 2.7229348263469055 "source-unit" "eV" "source-std-uncert-value" 0.000476447610340628 } "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" 2.7879842892299997 "source-unit" "angstrom" } "host-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "host-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } "reservoir-cohesive-potential-energy" { "source-value" 9.056195305452382 "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" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 5.193497565343346 "source-unit" "angstrom^3" "source-std-uncert-value" 0.04007954649016506 } "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" 2.7879842892299997 "source-unit" "angstrom" } "host-b" { "source-value" 2.7879842892299997 "source-unit" "angstrom" } "host-c" { "source-value" 2.7879842892299997 "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" [ "Mn" ] } } ]