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 MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002 [3.1465589627623562] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.73279481 0. 0. ] [ 0. 15.73279481 0. ] [ 0. 0. 15.73279481]] Unrelaxed Cell Vector: [15.73279481381178, 0.0, 15.73279481381178, 0.0, 0.0, 15.73279481381178] Unrelaxed Cell Energy: -1702.5000000899377 Energy of Unrelaxed Cell With Vacancy: -1702.5000000899377 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:39 -1692.234237* 1.0946 FIRE: 1 13:40:39 -1692.331730* 0.8807 FIRE: 2 13:40:39 -1692.452330* 0.5193 FIRE: 3 13:40:39 -1692.524185* 0.2591 FIRE: 4 13:40:39 -1692.539457* 0.2101 FIRE: 5 13:40:39 -1692.543940* 0.1954 FIRE: 6 13:40:39 -1692.551681* 0.1703 FIRE: 7 13:40:39 -1692.560602* 0.1360 FIRE: 8 13:40:39 -1692.568415* 0.0944 FIRE: 9 13:40:39 -1692.573360* 0.0502 FIRE: 10 13:40:39 -1692.574960* 0.0584 FIRE: 11 13:40:39 -1692.575058* 0.0577 FIRE: 12 13:40:39 -1692.575249* 0.0561 FIRE: 13 13:40:39 -1692.575520* 0.0539 FIRE: 14 13:40:39 -1692.575855* 0.0510 FIRE: 15 13:40:39 -1692.576234* 0.0475 FIRE: 16 13:40:39 -1692.576636* 0.0435 FIRE: 17 13:40:39 -1692.577041* 0.0391 FIRE: 18 13:40:39 -1692.577471* 0.0338 FIRE: 19 13:40:39 -1692.577905* 0.0279 FIRE: 20 13:40:39 -1692.578323* 0.0253 FIRE: 21 13:40:40 -1692.578715* 0.0284 FIRE: 22 13:40:40 -1692.579089* 0.0301 FIRE: 23 13:40:40 -1692.579467* 0.0299 FIRE: 24 13:40:40 -1692.579862* 0.0269 FIRE: 25 13:40:40 -1692.580246* 0.0208 FIRE: 26 13:40:40 -1692.580523* 0.0112 FIRE: 27 13:40:40 -1692.580562* 0.0101 FIRE: 28 13:40:40 -1692.580566* 0.0098 FIRE: 29 13:40:40 -1692.580575* 0.0093 FIRE: 30 13:40:40 -1692.580586* 0.0087 FIRE: 31 13:40:40 -1692.580600* 0.0078 FIRE: 32 13:40:40 -1692.580614* 0.0067 FIRE: 33 13:40:40 -1692.580628* 0.0055 FIRE: 34 13:40:40 -1692.580639* 0.0043 FIRE: 35 13:40:40 -1692.580650* 0.0030 FIRE: 36 13:40:40 -1692.580657* 0.0024 FIRE: 37 13:40:40 -1692.580662* 0.0022 FIRE: 38 13:40:40 -1692.580665* 0.0023 FIRE: 39 13:40:40 -1692.580665* 0.0030 FIRE: 40 13:40:40 -1692.580665* 0.0030 FIRE: 41 13:40:40 -1692.580666* 0.0029 FIRE: 42 13:40:40 -1692.580667* 0.0027 FIRE: 43 13:40:40 -1692.580668* 0.0025 FIRE: 44 13:40:40 -1692.580669* 0.0023 FIRE: 45 13:40:40 -1692.580670* 0.0020 FIRE: 46 13:40:40 -1692.580671* 0.0017 FIRE: 47 13:40:40 -1692.580672* 0.0014 FIRE: 48 13:40:40 -1692.580673* 0.0011 FIRE: 49 13:40:40 -1692.580673* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103392 Iterations: 254 Function evaluations: 503 Current VFE: 3.1033923453867374 Energy of Supercell: -1702.5000000899377 Unrelaxed Cell Volume: 3894.1944722814023 Current Relaxed Cell Volume: 3888.893780089196 Current Relaxation Volume: 5.300692192206498 Current Cell: [[1.57256535e+01 0.00000000e+00 0.00000000e+00] [4.47400870e-05 1.57256529e+01 0.00000000e+00] [4.34890280e-05 4.12068766e-05 1.57256531e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:46 -1692.586608* 0.0072 FIRE: 1 13:40:46 -1692.586612* 0.0059 FIRE: 2 13:40:46 -1692.586618* 0.0035 FIRE: 3 13:40:46 -1692.586621* 0.0017 FIRE: 4 13:40:46 -1692.586621* 0.0021 FIRE: 5 13:40:46 -1692.586622* 0.0020 FIRE: 6 13:40:46 -1692.586622* 0.0017 FIRE: 7 13:40:46 -1692.586623* 0.0013 FIRE: 8 13:40:46 -1692.586623* 0.0008 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103377 Iterations: 475 Function evaluations: 828 Current VFE: 3.1033767878902836 Energy of Supercell: -1702.5000000899377 Unrelaxed Cell Volume: 3894.1944722814023 Current Relaxed Cell Volume: 3888.878414503356 Current Relaxation Volume: 5.316057778046343 Current Cell: [[ 1.57256330e+01 0.00000000e+00 0.00000000e+00] [-3.47522626e-07 1.57256322e+01 0.00000000e+00] [-6.91732203e-08 6.54178720e-08 1.57256322e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:56 -1692.586623* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103377 Iterations: 122 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:59 -1692.586623* 0.0008 FIRE: 1 13:40:59 -1692.586623* 0.0007 FIRE: 2 13:40:59 -1692.586624* 0.0004 FIRE: 3 13:40:59 -1692.586624* 0.0004 FIRE: 4 13:40:59 -1692.586624* 0.0005 FIRE: 5 13:40:59 -1692.586624* 0.0005 FIRE: 6 13:40:59 -1692.586624* 0.0004 FIRE: 7 13:40:59 -1692.586624* 0.0003 FIRE: 8 13:40:59 -1692.586624* 0.0003 FIRE: 9 13:40:59 -1692.586624* 0.0001 FIRE: 10 13:40:59 -1692.586624* 0.0001 FIRE: 11 13:40:59 -1692.586624* 0.0002 FIRE: 12 13:40:59 -1692.586624* 0.0002 FIRE: 13 13:40:59 -1692.586624* 0.0002 FIRE: 14 13:40:59 -1692.586624* 0.0002 FIRE: 15 13:40:59 -1692.586624* 0.0001 FIRE: 16 13:40:59 -1692.586624* 0.0001 FIRE: 17 13:41:00 -1692.586624* 0.0001 FIRE: 18 13:41:00 -1692.586624* 0.0001 FIRE: 19 13:41:00 -1692.586624* 0.0001 FIRE: 20 13:41:00 -1692.586624* 0.0001 Optimization terminated successfully. Current function value: 3.103376 Iterations: 184 Function evaluations: 427 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 3.1033762025660963 Vacancy Formation Energy (unrelaxed): 3.4557628285328974 Unrelaxed Cell Volume: 3894.1944722814023 Relaxed Cell Volume: 3888.878414503356 Relaxation Volume: 5.316057778046343 Relaxed Cell Vector: [15.725632436499605, -3.2485038443827853e-07, 15.725632477326592, -7.256903962810929e-08, 6.771359888685055e-08, 15.725632297174727] Unrelaxed Cell Vector: [15.73279481381178, 0.0, 15.73279481381178, 0.0, 0.0, 15.73279481381178] Relaxed Cell: [[ 1.57256324e+01 0.00000000e+00 0.00000000e+00] [-3.24850384e-07 1.57256325e+01 0.00000000e+00] [-7.25690396e-08 6.77135989e-08 1.57256323e+01]] Unrelaxed Cell: [[15.73279481 0. 0. ] [ 0. 15.73279481 0. ] [ 0. 0. 15.73279481]] Supercell Size: 6 Unrelaxed Cell: [[18.87935378 0. 0. ] [ 0. 18.87935378 0. ] [ 0. 0. 18.87935378]] Unrelaxed Cell Vector: [18.87935377657414, 0.0, 18.87935377657414, 0.0, 0.0, 18.87935377657414] Unrelaxed Cell Energy: -2941.9200001554404 Energy of Unrelaxed Cell With Vacancy: -2941.9200001554404 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:05 -2931.654237* 1.0946 FIRE: 1 13:41:05 -2931.751787* 0.8807 FIRE: 2 13:41:05 -2931.872719* 0.5193 FIRE: 3 13:41:05 -2931.944947* 0.2596 FIRE: 4 13:41:05 -2931.960392* 0.2062 FIRE: 5 13:41:05 -2931.964912* 0.1935 FIRE: 6 13:41:05 -2931.972725* 0.1692 FIRE: 7 13:41:05 -2931.981744* 0.1349 FIRE: 8 13:41:05 -2931.989662* 0.0934 FIRE: 9 13:41:05 -2931.994689* 0.0485 FIRE: 10 13:41:05 -2931.996319* 0.0593 FIRE: 11 13:41:05 -2931.996417* 0.0585 FIRE: 12 13:41:05 -2931.996609* 0.0570 FIRE: 13 13:41:05 -2931.996883* 0.0548 FIRE: 14 13:41:05 -2931.997224* 0.0518 FIRE: 15 13:41:05 -2931.997612* 0.0483 FIRE: 16 13:41:05 -2931.998029* 0.0443 FIRE: 17 13:41:05 -2931.998455* 0.0399 FIRE: 18 13:41:05 -2931.998916* 0.0347 FIRE: 19 13:41:05 -2931.999395* 0.0287 FIRE: 20 13:41:05 -2931.999871* 0.0250 FIRE: 21 13:41:05 -2932.000334* 0.0280 FIRE: 22 13:41:05 -2932.000787* 0.0299 FIRE: 23 13:41:05 -2932.001252* 0.0299 FIRE: 24 13:41:05 -2932.001742* 0.0273 FIRE: 25 13:41:05 -2932.002240* 0.0216 FIRE: 26 13:41:05 -2932.002663* 0.0126 FIRE: 27 13:41:05 -2932.002884* 0.0070 FIRE: 28 13:41:05 -2932.002847* 0.0156 FIRE: 29 13:41:05 -2932.002860* 0.0151 FIRE: 30 13:41:05 -2932.002884* 0.0142 FIRE: 31 13:41:06 -2932.002916* 0.0127 FIRE: 32 13:41:06 -2932.002952* 0.0110 FIRE: 33 13:41:06 -2932.002987* 0.0089 FIRE: 34 13:41:06 -2932.003017* 0.0066 FIRE: 35 13:41:06 -2932.003042* 0.0043 FIRE: 36 13:41:06 -2932.003061* 0.0047 FIRE: 37 13:41:06 -2932.003076* 0.0060 FIRE: 38 13:41:06 -2932.003088* 0.0067 FIRE: 39 13:41:06 -2932.003100* 0.0067 FIRE: 40 13:41:06 -2932.003110* 0.0056 FIRE: 41 13:41:06 -2932.003114* 0.0035 FIRE: 42 13:41:06 -2932.003115* 0.0034 FIRE: 43 13:41:06 -2932.003116* 0.0032 FIRE: 44 13:41:06 -2932.003117* 0.0030 FIRE: 45 13:41:06 -2932.003119* 0.0026 FIRE: 46 13:41:06 -2932.003121* 0.0023 FIRE: 47 13:41:06 -2932.003123* 0.0020 FIRE: 48 13:41:06 -2932.003124* 0.0016 FIRE: 49 13:41:06 -2932.003126* 0.0011 FIRE: 50 13:41:06 -2932.003127* 0.0008 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103430 Iterations: 395 Function evaluations: 704 Current VFE: 3.103430014798505 Energy of Supercell: -2941.9200001554404 Unrelaxed Cell Volume: 6729.168048102269 Current Relaxed Cell Volume: 6723.867990291784 Current Relaxation Volume: 5.300057810484759 Current Cell: [[1.88743959e+01 0.00000000e+00 0.00000000e+00] [9.02682220e-06 1.88743960e+01 0.00000000e+00] [4.60967097e-07 6.85500355e-06 1.88743957e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:19 -2932.006570* 0.0045 FIRE: 1 13:41:19 -2932.006572* 0.0037 FIRE: 2 13:41:19 -2932.006575* 0.0024 FIRE: 3 13:41:19 -2932.006577* 0.0012 FIRE: 4 13:41:19 -2932.006578* 0.0014 FIRE: 5 13:41:19 -2932.006578* 0.0014 FIRE: 6 13:41:19 -2932.006578* 0.0013 FIRE: 7 13:41:19 -2932.006579* 0.0011 FIRE: 8 13:41:19 -2932.006579* 0.0009 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103421 Iterations: 157 Function evaluations: 340 Current VFE: 3.1034213018147057 Energy of Supercell: -2941.9200001554404 Unrelaxed Cell Volume: 6729.168048102269 Current Relaxed Cell Volume: 6723.856103958481 Current Relaxation Volume: 5.311944143787514 Current Cell: [[1.88743847e+01 0.00000000e+00 0.00000000e+00] [8.96641769e-06 1.88743848e+01 0.00000000e+00] [4.70089277e-07 7.00496797e-06 1.88743848e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:26 -2932.006579* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103421 Iterations: 167 Function evaluations: 353 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:33 -2932.006579* 0.0009 FIRE: 1 13:41:33 -2932.006579* 0.0007 FIRE: 2 13:41:33 -2932.006579* 0.0003 FIRE: 3 13:41:33 -2932.006579* 0.0002 FIRE: 4 13:41:33 -2932.006579* 0.0002 FIRE: 5 13:41:33 -2932.006579* 0.0002 FIRE: 6 13:41:33 -2932.006579* 0.0001 FIRE: 7 13:41:33 -2932.006579* 0.0001 FIRE: 8 13:41:33 -2932.006579* 0.0001 FIRE: 9 13:41:33 -2932.006579* 0.0001 FIRE: 10 13:41:34 -2932.006579* 0.0001 FIRE: 11 13:41:34 -2932.006579* 0.0001 FIRE: 12 13:41:34 -2932.006579* 0.0001 FIRE: 13 13:41:34 -2932.006579* 0.0001 FIRE: 14 13:41:34 -2932.006579* 0.0000 FIRE: 15 13:41:34 -2932.006579* 0.0001 FIRE: 16 13:41:34 -2932.006579* 0.0001 FIRE: 17 13:41:34 -2932.006579* 0.0001 FIRE: 18 13:41:34 -2932.006579* 0.0001 FIRE: 19 13:41:34 -2932.006579* 0.0000 FIRE: 20 13:41:34 -2932.006579* 0.0000 Optimization terminated successfully. Current function value: 3.103421 Iterations: 227 Function evaluations: 501 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 3.103420769989498 Vacancy Formation Energy (unrelaxed): 3.455762828533807 Unrelaxed Cell Volume: 6729.168048102269 Relaxed Cell Volume: 6723.856103958481 Relaxation Volume: 5.311944143787514 Relaxed Cell Vector: [18.8743857458106, -6.970683103171235e-07, 18.87438564458799, 1.1636055428086242e-06, 4.885131485502275e-06, 18.87438591685372] Unrelaxed Cell Vector: [18.87935377657414, 0.0, 18.87935377657414, 0.0, 0.0, 18.87935377657414] Relaxed Cell: [[ 1.88743857e+01 0.00000000e+00 0.00000000e+00] [-6.97068310e-07 1.88743856e+01 0.00000000e+00] [ 1.16360554e-06 4.88513149e-06 1.88743859e+01]] Unrelaxed Cell: [[18.87935378 0. 0. ] [ 0. 18.87935378 0. ] [ 0. 0. 18.87935378]] Supercell Size: 7 Unrelaxed Cell: [[22.02591274 0. 0. ] [ 0. 22.02591274 0. ] [ 0. 0. 22.02591274]] Unrelaxed Cell Vector: [22.025912739336494, 0.0, 22.025912739336494, 0.0, 0.0, 22.025912739336494] Unrelaxed Cell Energy: -4671.660000247067 Energy of Unrelaxed Cell With Vacancy: -4671.660000247067 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:44 -4661.394237* 1.0946 FIRE: 1 13:41:44 -4661.491791* 0.8807 FIRE: 2 13:41:44 -4661.612752* 0.5192 FIRE: 3 13:41:44 -4661.685067* 0.2597 FIRE: 4 13:41:44 -4661.700617* 0.2061 FIRE: 5 13:41:44 -4661.705134* 0.1935 FIRE: 6 13:41:44 -4661.712945* 0.1691 FIRE: 7 13:41:44 -4661.721967* 0.1348 FIRE: 8 13:41:44 -4661.729900* 0.0932 FIRE: 9 13:41:44 -4661.734960* 0.0488 FIRE: 10 13:41:44 -4661.736643* 0.0592 FIRE: 11 13:41:44 -4661.736744* 0.0585 FIRE: 12 13:41:44 -4661.736938* 0.0570 FIRE: 13 13:41:45 -4661.737216* 0.0547 FIRE: 14 13:41:45 -4661.737562* 0.0518 FIRE: 15 13:41:45 -4661.737957* 0.0484 FIRE: 16 13:41:45 -4661.738382* 0.0444 FIRE: 17 13:41:45 -4661.738818* 0.0400 FIRE: 18 13:41:45 -4661.739292* 0.0348 FIRE: 19 13:41:45 -4661.739788* 0.0288 FIRE: 20 13:41:45 -4661.740287* 0.0252 FIRE: 21 13:41:45 -4661.740782* 0.0283 FIRE: 22 13:41:45 -4661.741278* 0.0302 FIRE: 23 13:41:45 -4661.741799* 0.0302 FIRE: 24 13:41:45 -4661.742360* 0.0276 FIRE: 25 13:41:45 -4661.742942* 0.0220 FIRE: 26 13:41:45 -4661.743457* 0.0130 FIRE: 27 13:41:45 -4661.743768* 0.0065 FIRE: 28 13:41:45 -4661.743816* 0.0149 FIRE: 29 13:41:45 -4661.743830* 0.0144 FIRE: 30 13:41:45 -4661.743857* 0.0134 FIRE: 31 13:41:45 -4661.743892* 0.0120 FIRE: 32 13:41:45 -4661.743932* 0.0102 FIRE: 33 13:41:45 -4661.743972* 0.0081 FIRE: 34 13:41:45 -4661.744009* 0.0058 FIRE: 35 13:41:46 -4661.744040* 0.0035 FIRE: 36 13:41:46 -4661.744068* 0.0040 FIRE: 37 13:41:46 -4661.744093* 0.0053 FIRE: 38 13:41:46 -4661.744118* 0.0061 FIRE: 39 13:41:46 -4661.744145* 0.0060 FIRE: 40 13:41:46 -4661.744173* 0.0050 FIRE: 41 13:41:46 -4661.744195* 0.0035 FIRE: 42 13:41:46 -4661.744202* 0.0027 FIRE: 43 13:41:46 -4661.744202* 0.0026 FIRE: 44 13:41:46 -4661.744204* 0.0025 FIRE: 45 13:41:46 -4661.744206* 0.0023 FIRE: 46 13:41:46 -4661.744208* 0.0021 FIRE: 47 13:41:46 -4661.744211* 0.0019 FIRE: 48 13:41:46 -4661.744214* 0.0018 FIRE: 49 13:41:46 -4661.744216* 0.0017 FIRE: 50 13:41:46 -4661.744219* 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103612 Iterations: 373 Function evaluations: 678 Current VFE: 3.1036124737538557 Energy of Supercell: -4671.660000247067 Unrelaxed Cell Volume: 10685.669631940158 Current Relaxed Cell Volume: 10680.37268012735 Current Relaxation Volume: 5.296951812808402 Current Cell: [[2.20222731e+01 0.00000000e+00 0.00000000e+00] [3.89535276e-05 2.20222725e+01 0.00000000e+00] [4.26261252e-05 4.03114408e-05 2.20222725e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:07 -4661.746388* 0.0031 FIRE: 1 13:42:07 -4661.746390* 0.0028 FIRE: 2 13:42:07 -4661.746394* 0.0020 FIRE: 3 13:42:07 -4661.746398* 0.0012 FIRE: 4 13:42:07 -4661.746401* 0.0012 FIRE: 5 13:42:07 -4661.746404* 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103597 Iterations: 341 Function evaluations: 609 Current VFE: 3.103596504552115 Energy of Supercell: -4671.660000247067 Unrelaxed Cell Volume: 10685.669631940158 Current Relaxed Cell Volume: 10680.36269105006 Current Relaxation Volume: 5.306940890097394 Current Cell: [[ 2.20222660e+01 0.00000000e+00 0.00000000e+00] [ 2.42912202e-07 2.20222656e+01 0.00000000e+00] [-8.40458321e-07 1.59045625e-07 2.20222659e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:23 -4661.746404* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.103597 Iterations: 110 Function evaluations: 276 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:32 -4661.746404* 0.0008 FIRE: 1 13:42:32 -4661.746404* 0.0006 FIRE: 2 13:42:32 -4661.746405* 0.0004 FIRE: 3 13:42:32 -4661.746405* 0.0003 FIRE: 4 13:42:32 -4661.746406* 0.0005 FIRE: 5 13:42:32 -4661.746406* 0.0005 FIRE: 6 13:42:32 -4661.746407* 0.0004 FIRE: 7 13:42:32 -4661.746407* 0.0001 FIRE: 8 13:42:32 -4661.746407* 0.0002 FIRE: 9 13:42:32 -4661.746407* 0.0002 FIRE: 10 13:42:32 -4661.746407* 0.0002 FIRE: 11 13:42:32 -4661.746407* 0.0001 FIRE: 12 13:42:32 -4661.746407* 0.0001 FIRE: 13 13:42:32 -4661.746407* 0.0000 FIRE: 14 13:42:32 -4661.746407* 0.0001 FIRE: 15 13:42:32 -4661.746407* 0.0001 FIRE: 16 13:42:32 -4661.746407* 0.0001 FIRE: 17 13:42:32 -4661.746407* 0.0001 FIRE: 18 13:42:32 -4661.746407* 0.0000 FIRE: 19 13:42:32 -4661.746407* 0.0000 FIRE: 20 13:42:32 -4661.746407* 0.0000 Optimization terminated successfully. Current function value: 3.103593 Iterations: 175 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 3.1035930521475166 Vacancy Formation Energy (unrelaxed): 3.455762828539264 Unrelaxed Cell Volume: 10685.669631940158 Relaxed Cell Volume: 10680.36269105006 Relaxation Volume: 5.306940890097394 Relaxed Cell Vector: [22.02226546313354, 2.4496461966303734e-07, 22.02226472379452, -8.557305064834413e-07, 1.5987397748406937e-07, 22.022265552279414] Unrelaxed Cell Vector: [22.025912739336494, 0.0, 22.025912739336494, 0.0, 0.0, 22.025912739336494] Relaxed Cell: [[ 2.20222655e+01 0.00000000e+00 0.00000000e+00] [ 2.44964620e-07 2.20222647e+01 0.00000000e+00] [-8.55730506e-07 1.59873977e-07 2.20222656e+01]] Unrelaxed Cell: [[22.02591274 0. 0. ] [ 0. 22.02591274 0. ] [ 0. 0. 22.02591274]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.4557628285328974, 3.455762828533807, 3.455762828539264] Formation Energy By Size: [3.1033762025660963, 3.103420769989498, 3.1035930521475166] Relaxation Volume By Size: [5.316057778046343, 5.311944143787514, 5.306940890097394] [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: [3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -2.69821253e-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: [3.1033762 3.10342077] Fitting Results: (array([ 3.10348199, -0.0132233 ]), 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: [5.31605778 5.31194414] Fitting Results: (array([5.30629355, 1.22052885]), 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: [3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -3.18382468e-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: [3.10342077 3.10359305] Fitting Results: (array([ 3.10388607, -0.10050426]), 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: [5.31194414 5.30694089] Fitting Results: (array([5.29843142, 2.9187485 ]), 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: [3.45576283 3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -1.11545215e-09]), array([7.05790254e-24]), 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: [3.1033762 3.10342077 3.10359305] Fitting Results: (array([ 3.10366314, -0.03855782]), array([6.33309085e-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: [5.31605778 5.31194414 5.30694089] Fitting Results: (array([5.30276897, 1.71346086]), array([2.3975323e-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: [3.45576283 3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -1.88105773e-08, 7.54345640e-08]), 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: [3.1033762 3.10342077 3.10359305] Fitting Results: (array([ 3.1043097 , -0.56861616, 2.25964604]), 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: [5.31605778 5.31194414 5.30694089] Fitting Results: (array([ 5.29018887, 12.0267702 , -43.96578076]), 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: [3.45576283 3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -1.03121106e-08, 1.76837959e-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: [3.1033762 3.10342077 3.10359305] Fitting Results: (array([ 3.10419346, -0.31404417, 5.29718968]), 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: [5.31605778 5.31194414 5.30694089] Fitting Results: (array([ 5.2924506 , 7.07358023, -103.06706257]), 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: [3.45576283 3.45576283 3.45576283] Fitting Results: (array([ 3.45576283e+00, -7.50718653e-09, 5.73056043e-07]), 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: [3.1033762 3.10342077 3.10359305] Fitting Results: (array([ 3.10411776, -0.23002253, 17.1659217 ]), 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: [5.31605778 5.31194414 5.30694089] Fitting Results: (array([ 5.29392332, 5.43877692, -333.99618178]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[3.455762828535056, 3.4557628285485458], [3.4557628285411037], [3.455762828562687], [3.4557628285588065], [3.4557628285562814]] Formation Energy Fits By Size: [[3.103481988977687, 3.1038860674713904], [3.1036631363852294], [3.1043096981502742], [3.1041934552344266], [3.104117763855397]] Relaxation Volume Fits By Size: [[5.306293547278134, 5.298431419254355], [5.302768974375952], [5.290188865681041], [5.292450596261835], [5.293923318323295]] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 3.4557628285485458 "source-unit" "eV" "source-std-uncert-value" 3.452404598676224e-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" 3.1465589627623562 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589627623562 "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" 6.810000000359747 "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" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589627623562 "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" 3.1038860674713904 "source-unit" "eV" "source-std-uncert-value" 0.00042364474644341005 } "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" 3.1465589627623562 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589627623562 "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" 6.810000000359747 "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" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1465589627623562 "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" 5.298431419254355 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008283570486006324 } "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" 3.1465589627623562 "source-unit" "angstrom" } "host-b" { "source-value" 3.1465589627623562 "source-unit" "angstrom" } "host-c" { "source-value" 3.1465589627623562 "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" ] } } ]