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: Sr fcc LennardJones612_UniversalShifted__MO_959249795837_002 [5.36352866888] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[21.45411468 0. 0. ] [ 0. 21.45411468 0. ] [ 0. 0. 21.45411468]] Unrelaxed Cell Vector: [21.45411467552, 0.0, 21.45411467552, 0.0, 0.0, 21.45411467552] Unrelaxed Cell Energy: -285.413455965 Energy of Unrelaxed Cell With Vacancy: -285.413455965 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:17:32 -283.183663 0.0914 FIRE: 1 00:17:32 -283.184754 0.0875 FIRE: 2 00:17:32 -283.186742 0.0797 FIRE: 3 00:17:32 -283.189281 0.0686 FIRE: 4 00:17:32 -283.191938 0.0547 FIRE: 5 00:17:32 -283.194290 0.0387 FIRE: 6 00:17:32 -283.196009 0.0215 FIRE: 7 00:17:32 -283.196946 0.0149 FIRE: 8 00:17:33 -283.197187 0.0151 FIRE: 9 00:17:33 -283.197216 0.0149 FIRE: 10 00:17:33 -283.197272 0.0145 FIRE: 11 00:17:33 -283.197353 0.0139 FIRE: 12 00:17:33 -283.197452 0.0131 FIRE: 13 00:17:33 -283.197563 0.0121 FIRE: 14 00:17:33 -283.197681 0.0110 FIRE: 15 00:17:33 -283.197799 0.0097 FIRE: 16 00:17:33 -283.197921 0.0082 FIRE: 17 00:17:33 -283.198038 0.0064 FIRE: 18 00:17:33 -283.198138 0.0044 FIRE: 19 00:17:33 -283.198212 0.0041 FIRE: 20 00:17:33 -283.198256 0.0063 FIRE: 21 00:17:33 -283.198280 0.0079 FIRE: 22 00:17:33 -283.198301 0.0086 FIRE: 23 00:17:33 -283.198330 0.0082 FIRE: 24 00:17:33 -283.198370 0.0066 FIRE: 25 00:17:33 -283.198403 0.0037 FIRE: 26 00:17:33 -283.198401 0.0022 FIRE: 27 00:17:33 -283.198404 0.0021 FIRE: 28 00:17:33 -283.198410 0.0021 FIRE: 29 00:17:33 -283.198419 0.0019 FIRE: 30 00:17:33 -283.198429 0.0018 FIRE: 31 00:17:33 -283.198439 0.0016 FIRE: 32 00:17:33 -283.198450 0.0015 FIRE: 33 00:17:33 -283.198461 0.0014 FIRE: 34 00:17:33 -283.198471 0.0012 FIRE: 35 00:17:33 -283.198480 0.0010 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100054 Iterations: 278 Function evaluations: 521 Current VFE: 1.1000541556 Energy of Supercell: -285.413455965 Unrelaxed Cell Volume: 9874.87923203 Current Relaxed Cell Volume: 9873.39948065 Current Relaxation Volume: 1.47975138431 Current Cell: [[ 2.14530430e+01 0.00000000e+00 0.00000000e+00] [-1.76197598e-07 2.14530421e+01 0.00000000e+00] [-1.26474525e-06 1.22842577e-06 2.14530438e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:17:45 -283.198505 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100054 Iterations: 139 Function evaluations: 310 Step Time Energy fmax FIRE: 0 00:17:50 -283.198505 0.0010 FIRE: 1 00:17:50 -283.198506 0.0010 FIRE: 2 00:17:51 -283.198507 0.0009 FIRE: 3 00:17:51 -283.198509 0.0008 FIRE: 4 00:17:51 -283.198511 0.0007 FIRE: 5 00:17:51 -283.198513 0.0006 FIRE: 6 00:17:51 -283.198515 0.0005 FIRE: 7 00:17:51 -283.198517 0.0004 FIRE: 8 00:17:51 -283.198518 0.0004 FIRE: 9 00:17:51 -283.198520 0.0003 FIRE: 10 00:17:51 -283.198520 0.0002 FIRE: 11 00:17:51 -283.198520 0.0001 FIRE: 12 00:17:51 -283.198520 0.0001 FIRE: 13 00:17:51 -283.198520 0.0001 FIRE: 14 00:17:51 -283.198520 0.0001 FIRE: 15 00:17:51 -283.198520 0.0001 FIRE: 16 00:17:51 -283.198520 0.0001 FIRE: 17 00:17:51 -283.198520 0.0001 FIRE: 18 00:17:51 -283.198520 0.0001 FIRE: 19 00:17:51 -283.198520 0.0001 Optimization terminated successfully. Current function value: 1.100039 Iterations: 194 Function evaluations: 452 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.10003918389 Vacancy Formation Energy (unrelaxed): 1.11489631236 Unrelaxed Cell Volume: 9874.87923203 Relaxed Cell Volume: 9873.39948065 Relaxation Volume: 1.47975138431 Relaxed Cell Vector: [21.45305529730863, -1.7904878944950964e-07, 21.4530555049931, -1.2319372188415134e-06, 1.2755396754721323e-06, 21.45305548259804] Unrelaxed Cell Vector: [21.45411467552, 0.0, 21.45411467552, 0.0, 0.0, 21.45411467552] Relaxed Cell: [[ 2.14530553e+01 0.00000000e+00 0.00000000e+00] [-1.79048789e-07 2.14530555e+01 0.00000000e+00] [-1.23193722e-06 1.27553968e-06 2.14530555e+01]] Unrelaxed Cell: [[21.45411468 0. 0. ] [ 0. 21.45411468 0. ] [ 0. 0. 21.45411468]] Supercell Size: 5 Unrelaxed Cell: [[26.81764334 0. 0. ] [ 0. 26.81764334 0. ] [ 0. 0. 26.81764334]] Unrelaxed Cell Vector: [26.8176433444, 0.0, 26.8176433444, 0.0, 0.0, 26.8176433444] Unrelaxed Cell Energy: -557.448156182 Energy of Unrelaxed Cell With Vacancy: -557.448156182 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:18:00 -555.218364 0.0914 FIRE: 1 00:18:00 -555.219455 0.0875 FIRE: 2 00:18:00 -555.221443 0.0797 FIRE: 3 00:18:01 -555.223981 0.0686 FIRE: 4 00:18:01 -555.226640 0.0547 FIRE: 5 00:18:01 -555.228993 0.0387 FIRE: 6 00:18:01 -555.230712 0.0215 FIRE: 7 00:18:01 -555.231650 0.0149 FIRE: 8 00:18:01 -555.231894 0.0151 FIRE: 9 00:18:01 -555.231924 0.0149 FIRE: 10 00:18:01 -555.231980 0.0145 FIRE: 11 00:18:01 -555.232061 0.0139 FIRE: 12 00:18:01 -555.232160 0.0131 FIRE: 13 00:18:01 -555.232272 0.0121 FIRE: 14 00:18:01 -555.232390 0.0110 FIRE: 15 00:18:01 -555.232508 0.0097 FIRE: 16 00:18:01 -555.232631 0.0082 FIRE: 17 00:18:01 -555.232748 0.0064 FIRE: 18 00:18:01 -555.232847 0.0044 FIRE: 19 00:18:01 -555.232920 0.0041 FIRE: 20 00:18:01 -555.232963 0.0063 FIRE: 21 00:18:01 -555.232986 0.0079 FIRE: 22 00:18:01 -555.233006 0.0086 FIRE: 23 00:18:01 -555.233038 0.0082 FIRE: 24 00:18:01 -555.233086 0.0066 FIRE: 25 00:18:01 -555.233134 0.0037 FIRE: 26 00:18:01 -555.233154 0.0019 FIRE: 27 00:18:01 -555.233158 0.0019 FIRE: 28 00:18:01 -555.233164 0.0019 FIRE: 29 00:18:01 -555.233172 0.0018 FIRE: 30 00:18:01 -555.233182 0.0017 FIRE: 31 00:18:01 -555.233192 0.0016 FIRE: 32 00:18:01 -555.233203 0.0014 FIRE: 33 00:18:01 -555.233213 0.0013 FIRE: 34 00:18:01 -555.233222 0.0010 FIRE: 35 00:18:01 -555.233229 0.0007 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100017 Iterations: 329 Function evaluations: 612 Current VFE: 1.10001717657 Energy of Supercell: -557.448156182 Unrelaxed Cell Volume: 19286.8735001 Current Relaxed Cell Volume: 19285.3993925 Current Relaxation Volume: 1.47410759549 Current Cell: [[ 2.68169599e+01 0.00000000e+00 0.00000000e+00] [-5.98890705e-07 2.68169608e+01 0.00000000e+00] [ 7.73667956e-07 1.18717705e-06 2.68169596e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:18:24 -555.233243 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100017 Iterations: 102 Function evaluations: 266 Step Time Energy fmax FIRE: 0 00:18:35 -555.233243 0.0007 FIRE: 1 00:18:35 -555.233243 0.0007 FIRE: 2 00:18:35 -555.233244 0.0007 FIRE: 3 00:18:35 -555.233246 0.0006 FIRE: 4 00:18:35 -555.233248 0.0005 FIRE: 5 00:18:35 -555.233250 0.0005 FIRE: 6 00:18:35 -555.233252 0.0004 FIRE: 7 00:18:35 -555.233253 0.0003 FIRE: 8 00:18:35 -555.233255 0.0003 FIRE: 9 00:18:35 -555.233256 0.0002 FIRE: 10 00:18:35 -555.233258 0.0002 FIRE: 11 00:18:35 -555.233258 0.0002 FIRE: 12 00:18:35 -555.233258 0.0003 FIRE: 13 00:18:35 -555.233258 0.0003 FIRE: 14 00:18:35 -555.233258 0.0003 FIRE: 15 00:18:35 -555.233258 0.0003 FIRE: 16 00:18:35 -555.233258 0.0003 FIRE: 17 00:18:35 -555.233258 0.0002 FIRE: 18 00:18:35 -555.233258 0.0002 FIRE: 19 00:18:35 -555.233259 0.0002 Optimization terminated successfully. Current function value: 1.100001 Iterations: 195 Function evaluations: 447 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.10000107104 Vacancy Formation Energy (unrelaxed): 1.11489631237 Unrelaxed Cell Volume: 19286.8735001 Relaxed Cell Volume: 19285.3993925 Relaxation Volume: 1.47410759549 Relaxed Cell Vector: [26.816966580191917, -6.122125068373214e-07, 26.81696719597683, 7.662145849497924e-07, 1.2009448853518061e-06, 26.816967636881575] Unrelaxed Cell Vector: [26.8176433444, 0.0, 26.8176433444, 0.0, 0.0, 26.8176433444] Relaxed Cell: [[ 2.68169666e+01 0.00000000e+00 0.00000000e+00] [-6.12212507e-07 2.68169672e+01 0.00000000e+00] [ 7.66214585e-07 1.20094489e-06 2.68169676e+01]] Unrelaxed Cell: [[26.81764334 0. 0. ] [ 0. 26.81764334 0. ] [ 0. 0. 26.81764334]] Supercell Size: 6 Unrelaxed Cell: [[32.18117201 0. 0. ] [ 0. 32.18117201 0. ] [ 0. 0. 32.18117201]] Unrelaxed Cell Vector: [32.18117201328, 0.0, 32.18117201328, 0.0, 0.0, 32.18117201328] Unrelaxed Cell Energy: -963.270413884 Energy of Unrelaxed Cell With Vacancy: -963.270413884 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 00:18:50 -961.040621 0.0914 FIRE: 1 00:18:50 -961.041712 0.0875 FIRE: 2 00:18:50 -961.043701 0.0797 FIRE: 3 00:18:50 -961.046239 0.0686 FIRE: 4 00:18:50 -961.048897 0.0547 FIRE: 5 00:18:50 -961.051250 0.0387 FIRE: 6 00:18:50 -961.052970 0.0215 FIRE: 7 00:18:50 -961.053908 0.0149 FIRE: 8 00:18:50 -961.054152 0.0151 FIRE: 9 00:18:50 -961.054181 0.0149 FIRE: 10 00:18:50 -961.054238 0.0145 FIRE: 11 00:18:50 -961.054318 0.0139 FIRE: 12 00:18:50 -961.054418 0.0131 FIRE: 13 00:18:50 -961.054530 0.0121 FIRE: 14 00:18:50 -961.054648 0.0110 FIRE: 15 00:18:50 -961.054766 0.0097 FIRE: 16 00:18:50 -961.054889 0.0082 FIRE: 17 00:18:50 -961.055006 0.0064 FIRE: 18 00:18:50 -961.055106 0.0044 FIRE: 19 00:18:50 -961.055179 0.0041 FIRE: 20 00:18:50 -961.055222 0.0063 FIRE: 21 00:18:50 -961.055245 0.0079 FIRE: 22 00:18:50 -961.055265 0.0086 FIRE: 23 00:18:50 -961.055297 0.0082 FIRE: 24 00:18:50 -961.055343 0.0066 FIRE: 25 00:18:50 -961.055390 0.0037 FIRE: 26 00:18:50 -961.055408 0.0019 FIRE: 27 00:18:50 -961.055412 0.0019 FIRE: 28 00:18:50 -961.055418 0.0019 FIRE: 29 00:18:50 -961.055426 0.0018 FIRE: 30 00:18:50 -961.055437 0.0017 FIRE: 31 00:18:50 -961.055448 0.0016 FIRE: 32 00:18:50 -961.055460 0.0014 FIRE: 33 00:18:50 -961.055470 0.0013 FIRE: 34 00:18:50 -961.055481 0.0011 FIRE: 35 00:18:50 -961.055490 0.0008 Relaxation Completed. Steps: 35 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100020 Iterations: 273 Function evaluations: 516 Current VFE: 1.10001971353 Energy of Supercell: -963.270413884 Unrelaxed Cell Volume: 33327.7174081 Current Relaxed Cell Volume: 33326.2465235 Current Relaxation Volume: 1.47088463649 Current Cell: [[3.21806979e+01 0.00000000e+00 0.00000000e+00] [6.78230207e-07 3.21806990e+01 0.00000000e+00] [8.85416786e-07 9.35513695e-07 3.21806989e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 00:19:18 -961.055498 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.100020 Iterations: 118 Function evaluations: 287 Step Time Energy fmax FIRE: 0 00:19:35 -961.055498 0.0008 FIRE: 1 00:19:35 -961.055499 0.0008 FIRE: 2 00:19:35 -961.055500 0.0007 FIRE: 3 00:19:35 -961.055502 0.0006 FIRE: 4 00:19:35 -961.055504 0.0006 FIRE: 5 00:19:35 -961.055507 0.0005 FIRE: 6 00:19:35 -961.055509 0.0004 FIRE: 7 00:19:35 -961.055512 0.0004 FIRE: 8 00:19:35 -961.055514 0.0003 FIRE: 9 00:19:35 -961.055517 0.0003 FIRE: 10 00:19:35 -961.055519 0.0002 FIRE: 11 00:19:35 -961.055520 0.0002 FIRE: 12 00:19:35 -961.055521 0.0004 FIRE: 13 00:19:35 -961.055521 0.0004 FIRE: 14 00:19:35 -961.055521 0.0004 FIRE: 15 00:19:35 -961.055521 0.0004 FIRE: 16 00:19:35 -961.055521 0.0004 FIRE: 17 00:19:35 -961.055522 0.0003 FIRE: 18 00:19:35 -961.055522 0.0003 FIRE: 19 00:19:35 -961.055522 0.0003 Optimization terminated successfully. Current function value: 1.099995 Iterations: 211 Function evaluations: 468 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.09999503162 Vacancy Formation Energy (unrelaxed): 1.11489631237 Unrelaxed Cell Volume: 33327.7174081 Relaxed Cell Volume: 33326.2465235 Relaxation Volume: 1.47088463649 Relaxed Cell Vector: [32.18070366774553, 6.792799477601864e-07, 32.180702623119465, 9.098872724196172e-07, 9.661394579466936e-07, 32.18070440859234] Unrelaxed Cell Vector: [32.18117201328, 0.0, 32.18117201328, 0.0, 0.0, 32.18117201328] Relaxed Cell: [[3.21807037e+01 0.00000000e+00 0.00000000e+00] [6.79279948e-07 3.21807026e+01 0.00000000e+00] [9.09887272e-07 9.66139458e-07 3.21807044e+01]] Unrelaxed Cell: [[32.18117201 0. 0. ] [ 0. 32.18117201 0. ] [ 0. 0. 32.18117201]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.1148963123642943, 1.114896312370547, 1.114896312370547] Formation Energy By Size: [1.100039183892079, 1.1000010710357628, 1.099995031622484] Relaxation Volume By Size: [1.4797513843077468, 1.4741075954916596, 1.4708846364883357] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -8.20072166e-10]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.10003918 1.10000107] Fitting Results: (array([1.09996108, 0.00499841]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.47975138 1.4741076 ] Fitting Results: (array([1.46818624, 0.74016903]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with data beginning 1 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -9.31690412e-14]), 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: [1.10000107 1.09999503] Fitting Results: (array([1.09998674, 0.00179191]), 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: [1.4741076 1.47088464] Fitting Results: (array([1.4664575 , 0.95626256]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, -6.11495792e-10]), array([2.33253615e-24]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([1.09997237, 0.004183 ]), array([3.56642321e-11]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.47975138 1.4741076 1.47088464] Fitting Results: (array([1.46742592, 0.79512117]), array([1.61977872e-07]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, 3.55650574e-09, -1.44698371e-08]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.10000746, -0.01211484, 0.05658038]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [1.47975138 1.4741076 1.47088464] Fitting Results: (array([ 1.46506076, 1.89347311, -3.81309209]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, 1.58839797e-09, -2.79702846e-08]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.10000143, -0.00441909, 0.10937023]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [1.47975138 1.4741076 1.47088464] Fitting Results: (array([ 1.46546753, 1.37483726, -7.37073061]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.11489631 1.11489631 1.11489631] Fitting Results: (array([ 1.11489631e+00, 9.41908845e-10, -7.45792929e-08]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.10003918 1.10000107 1.09999503] Fitting Results: (array([ 1.09999754, -0.00189117, 0.29162215]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [1.47975138 1.4741076 1.47088464] Fitting Results: (array([ 1.4657296 , 1.20447442, -19.65313847]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) [Fitting Results Summary] Sizes: [4, 5, 6] Data Points Used: [2, 3, 3, 3, 3] Orders Included: [list([0, 3]) list([0, 3]) list([0, 3, 4]) list([0, 3, 5]) list([0, 3, 6])] Unrelaxed Formation Energy Fits By Size: [list([1.114896312377107, 1.1148963123705475]) list([1.1148963123742222]) list([1.1148963123652476]) list([1.1148963123667912]) list([1.1148963123677849])] Formation Energy Fits By Size: [list([1.0999610837766762, 1.0999867357251232]) list([1.0999723657861593]) list([1.1000074611404245]) list([1.1000014252556614]) list([1.0999975365455215])] Relaxation Volume Fits By Size: [list([1.4681862432911734, 1.4664574950002531]) list([1.467425920750674]) list([1.465060757970503]) list([1.4654675311827092]) list([1.465729600983023])] [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-unrelaxed-formation-potential-energy-crystal-npt" "instance-id" 1 "unrelaxed-formation-potential-energy" { "source-value" 1.1148963123705475 "source-unit" "eV" "source-std-uncert-value" 2.4681912236702033e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352866888 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1148963123636921 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.36352866888 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352866888 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.0999867357251232 "source-unit" "eV" "source-std-uncert-value" 3.222948387845027e-05 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352866888 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.1148963123636921 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.36352866888 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.36352866888 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Sr" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.4664574950002531 "source-unit" "angstrom^3" "source-std-uncert-value" 0.015559027721274038 } "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" [ "fcc" ] } "host-a" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-b" { "source-value" 5.36352866888 "source-unit" "angstrom" } "host-c" { "source-value" 5.36352866888 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Sr" ] } } ]