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 EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 [3.150138288736343] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[15.75069144 0. 0. ] [ 0. 15.75069144 0. ] [ 0. 0. 15.75069144]] Unrelaxed Cell Vector: [15.750691443681715, 0.0, 15.750691443681715, 0.0, 0.0, 15.750691443681715] Unrelaxed Cell Energy: -1702.500869473209 Energy of Unrelaxed Cell With Vacancy: -1702.500869473209 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:01:28 -1692.526266 0.532840 FIRE: 1 17:01:28 -1692.562950 0.485353 FIRE: 2 17:01:28 -1692.622191 0.393776 FIRE: 3 17:01:28 -1692.681931 0.265699 FIRE: 4 17:01:28 -1692.721668 0.114202 FIRE: 5 17:01:28 -1692.731251 0.084228 FIRE: 6 17:01:28 -1692.731732 0.081080 FIRE: 7 17:01:28 -1692.732610 0.074896 FIRE: 8 17:01:28 -1692.733731 0.065896 FIRE: 9 17:01:28 -1692.734905 0.054396 FIRE: 10 17:01:28 -1692.735938 0.040799 FIRE: 11 17:01:28 -1692.736676 0.025601 FIRE: 12 17:01:28 -1692.737038 0.012418 FIRE: 13 17:01:28 -1692.737049 0.018631 FIRE: 14 17:01:28 -1692.737059 0.018351 FIRE: 15 17:01:28 -1692.737078 0.017797 FIRE: 16 17:01:28 -1692.737105 0.016978 FIRE: 17 17:01:28 -1692.737138 0.015906 FIRE: 18 17:01:28 -1692.737176 0.014602 FIRE: 19 17:01:28 -1692.737216 0.013085 FIRE: 20 17:01:28 -1692.737254 0.011384 FIRE: 21 17:01:28 -1692.737294 0.009325 FIRE: 22 17:01:28 -1692.737330 0.006892 FIRE: 23 17:01:28 -1692.737358 0.004116 FIRE: 24 17:01:28 -1692.737372 0.004753 FIRE: 25 17:01:28 -1692.737370 0.007594 FIRE: 26 17:01:28 -1692.737370 0.007513 FIRE: 27 17:01:28 -1692.737371 0.007353 FIRE: 28 17:01:28 -1692.737372 0.007115 FIRE: 29 17:01:28 -1692.737374 0.006803 FIRE: 30 17:01:28 -1692.737376 0.006419 FIRE: 31 17:01:28 -1692.737377 0.005969 FIRE: 32 17:01:28 -1692.737379 0.005459 FIRE: 33 17:01:28 -1692.737382 0.004832 FIRE: 34 17:01:28 -1692.737384 0.004075 FIRE: 35 17:01:28 -1692.737386 0.003179 FIRE: 36 17:01:28 -1692.737389 0.002145 FIRE: 37 17:01:28 -1692.737390 0.001498 FIRE: 38 17:01:29 -1692.737392 0.000969 Relaxation Completed. Steps: 38 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953015 Iterations: 380 Function evaluations: 683 Current VFE: 2.953015116428105 Energy of Supercell: -1702.500869473209 Unrelaxed Cell Volume: 3907.4989613351718 Current Relaxed Cell Volume: 3906.012779827249 Current Relaxation Volume: 1.4861815079229928 Current Cell: [[1.57486954e+01 0.00000000e+00 0.00000000e+00] [6.60649764e-05 1.57486938e+01 0.00000000e+00] [7.62615610e-05 3.25428064e-05 1.57486937e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:01:46 -1692.737851 0.001558 FIRE: 1 17:01:46 -1692.737852 0.001354 FIRE: 2 17:01:46 -1692.737853 0.001012 FIRE: 3 17:01:46 -1692.737855 0.000862 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953011 Iterations: 338 Function evaluations: 624 Current VFE: 2.953011386738126 Energy of Supercell: -1702.500869473209 Unrelaxed Cell Volume: 3907.4989613351718 Current Relaxed Cell Volume: 3906.0090535533486 Current Relaxation Volume: 1.489907781823149 Current Cell: [[ 1.57486894e+01 0.00000000e+00 0.00000000e+00] [-1.27285435e-07 1.57486894e+01 0.00000000e+00] [ 9.92390419e-07 -2.18403360e-07 1.57486891e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:03 -1692.737855 0.000859 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.953011 Iterations: 92 Function evaluations: 240 Step Time Energy fmax FIRE: 0 17:02:09 -1692.737855 0.000859 FIRE: 1 17:02:09 -1692.737855 0.000795 FIRE: 2 17:02:09 -1692.737855 0.000671 FIRE: 3 17:02:09 -1692.737856 0.000498 FIRE: 4 17:02:09 -1692.737856 0.000290 FIRE: 5 17:02:09 -1692.737856 0.000099 FIRE: 6 17:02:09 -1692.737856 0.000169 FIRE: 7 17:02:09 -1692.737856 0.000163 FIRE: 8 17:02:09 -1692.737856 0.000153 FIRE: 9 17:02:09 -1692.737856 0.000138 FIRE: 10 17:02:09 -1692.737856 0.000119 FIRE: 11 17:02:09 -1692.737856 0.000097 FIRE: 12 17:02:09 -1692.737856 0.000080 FIRE: 13 17:02:10 -1692.737856 0.000062 FIRE: 14 17:02:10 -1692.737856 0.000041 FIRE: 15 17:02:10 -1692.737856 0.000016 FIRE: 16 17:02:10 -1692.737856 0.000041 FIRE: 17 17:02:10 -1692.737856 0.000040 FIRE: 18 17:02:10 -1692.737856 0.000039 FIRE: 19 17:02:10 -1692.737856 0.000038 FIRE: 20 17:02:10 -1692.737856 0.000035 Optimization terminated successfully. Current function value: 2.953010 Iterations: 181 Function evaluations: 433 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 2.953009636670231 Vacancy Formation Energy (unrelaxed): 3.164599597124834 Unrelaxed Cell Volume: 3907.4989613351718 Relaxed Cell Volume: 3906.0090535533486 Relaxation Volume: 1.489907781823149 Relaxed Cell Vector: [15.748685502708334, -1.3048592869664648e-07, 15.748685297071063, 1.0230294128033542e-06, -2.1713179703028094e-07, 15.748685728129086] Unrelaxed Cell Vector: [15.750691443681715, 0.0, 15.750691443681715, 0.0, 0.0, 15.750691443681715] Relaxed Cell: [[ 1.57486855e+01 0.00000000e+00 0.00000000e+00] [-1.30485929e-07 1.57486853e+01 0.00000000e+00] [ 1.02302941e-06 -2.17131797e-07 1.57486857e+01]] Unrelaxed Cell: [[15.75069144 0. 0. ] [ 0. 15.75069144 0. ] [ 0. 0. 15.75069144]] Supercell Size: 6 Unrelaxed Cell: [[18.90082973 0. 0. ] [ 0. 18.90082973 0. ] [ 0. 0. 18.90082973]] Unrelaxed Cell Vector: [18.900829732418057, 0.0, 18.900829732418057, 0.0, 0.0, 18.900829732418057] Unrelaxed Cell Energy: -2941.9215024476466 Energy of Unrelaxed Cell With Vacancy: -2941.9215024476466 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:22 -2931.946899 0.532840 FIRE: 1 17:02:22 -2931.983583 0.485352 FIRE: 2 17:02:22 -2932.042824 0.393770 FIRE: 3 17:02:22 -2932.102571 0.265701 FIRE: 4 17:02:22 -2932.142379 0.114322 FIRE: 5 17:02:22 -2932.152297 0.087069 FIRE: 6 17:02:22 -2932.152809 0.083091 FIRE: 7 17:02:22 -2932.153745 0.075348 FIRE: 8 17:02:22 -2932.154946 0.065742 FIRE: 9 17:02:22 -2932.156209 0.054213 FIRE: 10 17:02:22 -2932.157331 0.040587 FIRE: 11 17:02:22 -2932.158148 0.025373 FIRE: 12 17:02:22 -2932.158572 0.013588 FIRE: 13 17:02:22 -2932.158628 0.020118 FIRE: 14 17:02:22 -2932.158640 0.019829 FIRE: 15 17:02:22 -2932.158661 0.019258 FIRE: 16 17:02:22 -2932.158692 0.018413 FIRE: 17 17:02:22 -2932.158730 0.017308 FIRE: 18 17:02:22 -2932.158773 0.015962 FIRE: 19 17:02:22 -2932.158820 0.014398 FIRE: 20 17:02:22 -2932.158866 0.012645 FIRE: 21 17:02:22 -2932.158915 0.010528 FIRE: 22 17:02:22 -2932.158963 0.008033 FIRE: 23 17:02:22 -2932.159005 0.005198 FIRE: 24 17:02:22 -2932.159035 0.005120 FIRE: 25 17:02:22 -2932.159050 0.007617 FIRE: 26 17:02:22 -2932.159053 0.009352 FIRE: 27 17:02:22 -2932.159054 0.009248 FIRE: 28 17:02:22 -2932.159056 0.009039 FIRE: 29 17:02:22 -2932.159059 0.008730 FIRE: 30 17:02:22 -2932.159063 0.008325 FIRE: 31 17:02:22 -2932.159067 0.007828 FIRE: 32 17:02:22 -2932.159072 0.007248 FIRE: 33 17:02:22 -2932.159077 0.006591 FIRE: 34 17:02:22 -2932.159083 0.005788 FIRE: 35 17:02:22 -2932.159088 0.004826 FIRE: 36 17:02:22 -2932.159094 0.003698 FIRE: 37 17:02:22 -2932.159100 0.002509 FIRE: 38 17:02:22 -2932.159104 0.001703 FIRE: 39 17:02:22 -2932.159107 0.001696 FIRE: 40 17:02:22 -2932.159108 0.002283 FIRE: 41 17:02:22 -2932.159110 0.002616 FIRE: 42 17:02:22 -2932.159111 0.003063 FIRE: 43 17:02:23 -2932.159114 0.003109 FIRE: 44 17:02:23 -2932.159116 0.002611 FIRE: 45 17:02:23 -2932.159117 0.001595 FIRE: 46 17:02:23 -2932.159117 0.001563 FIRE: 47 17:02:23 -2932.159117 0.001499 FIRE: 48 17:02:23 -2932.159117 0.001406 FIRE: 49 17:02:23 -2932.159118 0.001285 FIRE: 50 17:02:23 -2932.159118 0.001141 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952119 Iterations: 234 Function evaluations: 466 Current VFE: 2.952118634681028 Energy of Supercell: -2941.9215024476466 Unrelaxed Cell Volume: 6752.158205187183 Current Relaxed Cell Volume: 6750.684688547109 Current Relaxation Volume: 1.4735166400741946 Current Cell: [[1.88994549e+01 0.00000000e+00 0.00000000e+00] [3.63146573e-05 1.88994552e+01 0.00000000e+00] [3.81729311e-05 1.14306105e-05 1.88994542e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:36 -2932.159380 0.001378 FIRE: 1 17:02:36 -2932.159381 0.001142 FIRE: 2 17:02:37 -2932.159382 0.000890 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952117 Iterations: 209 Function evaluations: 414 Current VFE: 2.9521174112701374 Energy of Supercell: -2941.9215024476466 Unrelaxed Cell Volume: 6752.158205187183 Current Relaxed Cell Volume: 6750.684089107738 Current Relaxation Volume: 1.4741160794446841 Current Cell: [[1.88994545e+01 0.00000000e+00 0.00000000e+00] [3.43988785e-06 1.88994540e+01 0.00000000e+00] [3.43186303e-06 2.16876242e-05 1.88994540e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:02:49 -2932.159382 0.000890 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.952117 Iterations: 158 Function evaluations: 358 Step Time Energy fmax FIRE: 0 17:03:01 -2932.159382 0.000890 FIRE: 1 17:03:01 -2932.159382 0.000814 FIRE: 2 17:03:01 -2932.159382 0.000670 FIRE: 3 17:03:01 -2932.159382 0.000476 FIRE: 4 17:03:01 -2932.159383 0.000253 FIRE: 5 17:03:01 -2932.159383 0.000339 FIRE: 6 17:03:01 -2932.159383 0.000390 FIRE: 7 17:03:01 -2932.159383 0.000374 FIRE: 8 17:03:01 -2932.159383 0.000344 FIRE: 9 17:03:01 -2932.159383 0.000300 FIRE: 10 17:03:01 -2932.159383 0.000244 FIRE: 11 17:03:01 -2932.159383 0.000179 FIRE: 12 17:03:01 -2932.159383 0.000108 FIRE: 13 17:03:02 -2932.159383 0.000035 FIRE: 14 17:03:02 -2932.159383 0.000044 FIRE: 15 17:03:02 -2932.159383 0.000044 FIRE: 16 17:03:02 -2932.159383 0.000043 FIRE: 17 17:03:02 -2932.159383 0.000041 FIRE: 18 17:03:02 -2932.159383 0.000039 FIRE: 19 17:03:02 -2932.159383 0.000036 FIRE: 20 17:03:02 -2932.159383 0.000033 Optimization terminated successfully. Current function value: 2.952116 Iterations: 228 Function evaluations: 492 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 2.9521159601554245 Vacancy Formation Energy (unrelaxed): 3.1645995970952754 Unrelaxed Cell Volume: 6752.158205187183 Relaxed Cell Volume: 6750.684089107738 Relaxation Volume: 1.4741160794446841 Relaxed Cell Vector: [18.899451781453603, 4.060282118944462e-06, 18.899451140173667, 5.891870137016414e-06, -4.846826172587454e-07, 18.899451226744915] Unrelaxed Cell Vector: [18.900829732418057, 0.0, 18.900829732418057, 0.0, 0.0, 18.900829732418057] Relaxed Cell: [[ 1.88994518e+01 0.00000000e+00 0.00000000e+00] [ 4.06028212e-06 1.88994511e+01 0.00000000e+00] [ 5.89187014e-06 -4.84682617e-07 1.88994512e+01]] Unrelaxed Cell: [[18.90082973 0. 0. ] [ 0. 18.90082973 0. ] [ 0. 0. 18.90082973]] Supercell Size: 7 Unrelaxed Cell: [[22.05096802 0. 0. ] [ 0. 22.05096802 0. ] [ 0. 0. 22.05096802]] Unrelaxed Cell Vector: [22.0509680211544, 0.0, 22.0509680211544, 0.0, 0.0, 22.0509680211544] Unrelaxed Cell Energy: -4671.662385830398 Energy of Unrelaxed Cell With Vacancy: -4671.662385830398 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 17:03:16 -4661.687783 0.532840 FIRE: 1 17:03:17 -4661.724467 0.485352 FIRE: 2 17:03:17 -4661.783708 0.393770 FIRE: 3 17:03:17 -4661.843454 0.265701 FIRE: 4 17:03:17 -4661.883265 0.114322 FIRE: 5 17:03:17 -4661.893203 0.087632 FIRE: 6 17:03:17 -4661.893719 0.083728 FIRE: 7 17:03:17 -4661.894665 0.076127 FIRE: 8 17:03:17 -4661.895879 0.065736 FIRE: 9 17:03:17 -4661.897161 0.054208 FIRE: 10 17:03:17 -4661.898306 0.040589 FIRE: 11 17:03:17 -4661.899150 0.025395 FIRE: 12 17:03:17 -4661.899603 0.013663 FIRE: 13 17:03:17 -4661.899691 0.020299 FIRE: 14 17:03:17 -4661.899702 0.020013 FIRE: 15 17:03:17 -4661.899724 0.019445 FIRE: 16 17:03:17 -4661.899756 0.018604 FIRE: 17 17:03:17 -4661.899795 0.017506 FIRE: 18 17:03:17 -4661.899840 0.016168 FIRE: 19 17:03:17 -4661.899888 0.014615 FIRE: 20 17:03:17 -4661.899937 0.012875 FIRE: 21 17:03:17 -4661.899989 0.010775 FIRE: 22 17:03:17 -4661.900041 0.008305 FIRE: 23 17:03:17 -4661.900088 0.005503 FIRE: 24 17:03:17 -4661.900126 0.006010 FIRE: 25 17:03:17 -4661.900151 0.008175 FIRE: 26 17:03:17 -4661.900165 0.009593 FIRE: 27 17:03:17 -4661.900174 0.009946 FIRE: 28 17:03:17 -4661.900186 0.009024 FIRE: 29 17:03:17 -4661.900204 0.007223 FIRE: 30 17:03:17 -4661.900225 0.006172 FIRE: 31 17:03:17 -4661.900239 0.004095 FIRE: 32 17:03:17 -4661.900240 0.004002 FIRE: 33 17:03:17 -4661.900243 0.003820 FIRE: 34 17:03:17 -4661.900246 0.003553 FIRE: 35 17:03:17 -4661.900249 0.003209 FIRE: 36 17:03:17 -4661.900253 0.002797 FIRE: 37 17:03:17 -4661.900257 0.002329 FIRE: 38 17:03:17 -4661.900261 0.001821 FIRE: 39 17:03:17 -4661.900264 0.001552 FIRE: 40 17:03:17 -4661.900267 0.001469 FIRE: 41 17:03:17 -4661.900268 0.001310 FIRE: 42 17:03:17 -4661.900269 0.001433 FIRE: 43 17:03:17 -4661.900269 0.001414 FIRE: 44 17:03:17 -4661.900269 0.001375 FIRE: 45 17:03:17 -4661.900269 0.001318 FIRE: 46 17:03:18 -4661.900270 0.001243 FIRE: 47 17:03:18 -4661.900270 0.001151 FIRE: 48 17:03:18 -4661.900270 0.001045 FIRE: 49 17:03:18 -4661.900270 0.000925 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 486 Function evaluations: 835 Current VFE: 2.9519474274093227 Energy of Supercell: -4671.662385830398 Unrelaxed Cell Volume: 10722.177149903722 Current Relaxed Cell Volume: 10720.70822536355 Current Relaxation Volume: 1.4689245401714288 Current Cell: [[2.20499613e+01 0.00000000e+00 0.00000000e+00] [2.62429150e-07 2.20499622e+01 0.00000000e+00] [5.14086026e-07 6.57200965e-07 2.20499595e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 17:03:48 -4661.900435 0.001082 FIRE: 1 17:03:48 -4661.900435 0.000883 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 136 Function evaluations: 321 Current VFE: 2.9519470512777843 Energy of Supercell: -4671.662385830398 Unrelaxed Cell Volume: 10722.177149903722 Current Relaxed Cell Volume: 10720.708241624216 Current Relaxation Volume: 1.4689082795066497 Current Cell: [[2.20499612e+01 0.00000000e+00 0.00000000e+00] [2.59993029e-07 2.20499608e+01 0.00000000e+00] [5.17730672e-07 6.75479285e-07 2.20499609e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 17:04:00 -4661.900435 0.000883 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 2.951947 Iterations: 103 Function evaluations: 258 Step Time Energy fmax FIRE: 0 17:04:11 -4661.900435 0.000883 FIRE: 1 17:04:11 -4661.900436 0.000730 FIRE: 2 17:04:11 -4661.900436 0.000586 FIRE: 3 17:04:11 -4661.900436 0.000424 FIRE: 4 17:04:11 -4661.900437 0.000282 FIRE: 5 17:04:11 -4661.900437 0.000488 FIRE: 6 17:04:11 -4661.900437 0.000465 FIRE: 7 17:04:11 -4661.900437 0.000420 FIRE: 8 17:04:11 -4661.900437 0.000355 FIRE: 9 17:04:11 -4661.900437 0.000273 FIRE: 10 17:04:11 -4661.900437 0.000180 FIRE: 11 17:04:11 -4661.900437 0.000082 FIRE: 12 17:04:11 -4661.900437 0.000085 FIRE: 13 17:04:11 -4661.900437 0.000116 FIRE: 14 17:04:11 -4661.900437 0.000194 FIRE: 15 17:04:11 -4661.900437 0.000191 FIRE: 16 17:04:11 -4661.900437 0.000184 FIRE: 17 17:04:11 -4661.900437 0.000175 FIRE: 18 17:04:11 -4661.900437 0.000162 FIRE: 19 17:04:11 -4661.900437 0.000147 FIRE: 20 17:04:11 -4661.900437 0.000130 Optimization terminated successfully. Current function value: 2.951946 Iterations: 168 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 2.9519455107665635 Vacancy Formation Energy (unrelaxed): 3.1645995970966396 Unrelaxed Cell Volume: 10722.177149903722 Relaxed Cell Volume: 10720.708241624216 Relaxation Volume: 1.4689082795066497 Relaxed Cell Vector: [22.049958735354863, 2.656416872756804e-07, 22.04995978462129, 5.141632002375272e-07, 6.906260148488572e-07, 22.04995907556539] Unrelaxed Cell Vector: [22.0509680211544, 0.0, 22.0509680211544, 0.0, 0.0, 22.0509680211544] Relaxed Cell: [[2.20499587e+01 0.00000000e+00 0.00000000e+00] [2.65641687e-07 2.20499598e+01 0.00000000e+00] [5.14163200e-07 6.90626015e-07 2.20499591e+01]] Unrelaxed Cell: [[22.05096802 0. 0. ] [ 0. 22.05096802 0. ] [ 0. 0. 22.05096802]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [3.164599597124834, 3.1645995970952754, 3.1645995970966396] Formation Energy By Size: [2.953009636670231, 2.9521159601554245, 2.9519455107665635] Relaxation Volume By Size: [1.489907781823149, 1.4741160794446841, 1.4689082795066497] [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: [3.1645996 3.1645996] Fitting Results: (array([3.16459960e+00, 8.76993604e-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: [2.95300964 2.95211596] Fitting Results: (array([2.95088838, 0.26515677]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.48990778 1.47411608] Fitting Results: (array([1.45242418, 4.68545016]), 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: [3.1645996 3.1645996] Fitting Results: (array([ 3.1645996e+00, -7.9577298e-10]), 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: [2.95211596 2.95194551] Fitting Results: (array([2.95165561, 0.09943507]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.47411608 1.46890828] Fitting Results: (array([1.46005092, 3.03807466]), 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: [3.1645996 3.1645996 3.1645996] Fitting Results: (array([3.16459960e+00, 5.99368924e-09]), array([7.60789819e-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: [2.95300964 2.95211596 2.95194551] Fitting Results: (array([2.95123233, 0.21705373]), array([2.28315541e-08]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.48990778 1.47411608 1.46890828] Fitting Results: (array([1.45584323, 4.20727637]), array([2.2561187e-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: [3.1645996 3.1645996 3.1645996] Fitting Results: (array([ 3.16459960e+00, -5.21025682e-08, 2.47665152e-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: [2.95300964 2.95211596 2.95194551] Fitting Results: (array([ 2.95245997, -0.78937621, 4.29042479]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [1.48990778 1.47411608 1.46890828] Fitting Results: (array([ 1.46804669, -5.79725576, 42.64945925]), 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: [3.1645996 3.1645996 3.1645996] Fitting Results: (array([ 3.16459960e+00, -2.42005835e-08, 5.80590614e-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: [2.95300964 2.95211596 2.95194551] Fitting Results: (array([ 2.95223925, -0.30601646, 10.05785574]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [1.48990778 1.47411608 1.46890828] Fitting Results: (array([ 1.46585268, -0.99236272, 99.98126746]), 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: [3.1645996 3.1645996 3.1645996] Fitting Results: (array([ 3.16459960e+00, -1.49915167e-08, 1.88144538e-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: [2.95300964 2.95211596 2.95194551] Fitting Results: (array([ 2.95209554, -0.14648328, 32.59320028]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [1.48990778 1.47411608 1.46890828] Fitting Results: (array([ 1.46442405, 0.59349509, 323.99644223]), 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: [[3.1645995970546736, 3.16459959709896], [3.1645995970745275], [3.1645995971453913], [3.1645995971326513], [3.164599597124356]] Formation Energy Fits By Size: [[2.950888382525196, 2.951655612593382], [2.951232329901771], [2.952459966697128], [2.952239254479969], [2.952095538091199]] Relaxation Volume Fits By Size: [[1.4524241805731666, 1.4600509189821191], [1.4558432288825978], [1.4680466931205365], [1.465852678034662], [1.4644240488037663]] [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" 3.16459959709896 "source-unit" "eV" "source-std-uncert-value" 1.5405112215097278e-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" 3.150138288736343 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138288736343 "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" 6.810003477890249 "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" 3.150138288736343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138288736343 "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" 2.951655612593382 "source-unit" "eV" "source-std-uncert-value" 0.0008043555789498225 } "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" 3.150138288736343 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138288736343 "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" 6.810003477890249 "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" 3.150138288736343 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150138288736343 "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" 1.4600509189821191 "source-unit" "angstrom^3" "source-std-uncert-value" 0.008417161559570332 } "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" 3.150138288736343 "source-unit" "angstrom" } "host-b" { "source-value" 3.150138288736343 "source-unit" "angstrom" } "host-c" { "source-value" 3.150138288736343 "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" ] } } ]