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: Al fcc EAM_Dynamo_Zhou_Johnson_Al__MO_131650261510_004 [4.0501806736] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[16.20072269 0. 0. ] [ 0. 16.20072269 0. ] [ 0. 0. 16.20072269]] Unrelaxed Cell Vector: [16.2007226944, 0.0, 16.2007226944, 0.0, 0.0, 16.2007226944] Unrelaxed Cell Energy: -916.480632709 Energy of Unrelaxed Cell With Vacancy: -916.480632709 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:30:18 -912.104541 0.2957 FIRE: 1 13:30:18 -912.114170 0.2835 FIRE: 2 13:30:18 -912.133236 0.2597 FIRE: 3 13:30:18 -912.158379 0.2246 FIRE: 4 13:30:18 -912.184590 0.1791 FIRE: 5 13:30:18 -912.207867 0.1254 FIRE: 6 13:30:18 -912.224869 0.0661 FIRE: 7 13:30:18 -912.233380 0.0545 FIRE: 8 13:30:18 -912.233698 0.0519 FIRE: 9 13:30:18 -912.234017 0.0509 FIRE: 10 13:30:18 -912.234542 0.0487 FIRE: 11 13:30:18 -912.235461 0.0456 FIRE: 12 13:30:18 -912.236440 0.0429 FIRE: 13 13:30:18 -912.237453 0.0397 FIRE: 14 13:30:18 -912.238698 0.0360 FIRE: 15 13:30:18 -912.239954 0.0319 FIRE: 16 13:30:18 -912.241160 0.0269 FIRE: 17 13:30:18 -912.242193 0.0210 FIRE: 18 13:30:18 -912.243098 0.0143 FIRE: 19 13:30:18 -912.243526 0.0121 FIRE: 20 13:30:18 -912.243397 0.0208 FIRE: 21 13:30:18 -912.243464 0.0206 FIRE: 22 13:30:18 -912.243412 0.0201 FIRE: 23 13:30:18 -912.243471 0.0195 FIRE: 24 13:30:18 -912.243638 0.0186 FIRE: 25 13:30:18 -912.243632 0.0176 FIRE: 26 13:30:18 -912.243728 0.0164 FIRE: 27 13:30:18 -912.243830 0.0150 FIRE: 28 13:30:18 -912.243850 0.0133 FIRE: 29 13:30:18 -912.244018 0.0112 FIRE: 30 13:30:18 -912.244140 0.0088 FIRE: 31 13:30:18 -912.244253 0.0060 FIRE: 32 13:30:18 -912.244348 0.0053 FIRE: 33 13:30:18 -912.244511 0.0058 FIRE: 34 13:30:18 -912.244558 0.0060 FIRE: 35 13:30:18 -912.244687 0.0058 FIRE: 36 13:30:18 -912.244678 0.0068 FIRE: 37 13:30:18 -912.244817 0.0072 FIRE: 38 13:30:18 -912.244817 0.0064 FIRE: 39 13:30:18 -912.244834 0.0043 FIRE: 40 13:30:18 -912.244836 0.0042 FIRE: 41 13:30:18 -912.244839 0.0040 FIRE: 42 13:30:18 -912.244844 0.0037 FIRE: 43 13:30:18 -912.244850 0.0034 FIRE: 44 13:30:18 -912.244857 0.0029 FIRE: 45 13:30:18 -912.244864 0.0024 FIRE: 46 13:30:18 -912.244870 0.0019 FIRE: 47 13:30:18 -912.244876 0.0014 FIRE: 48 13:30:18 -912.244881 0.0013 FIRE: 49 13:30:18 -912.244885 0.0012 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652197 Iterations: 361 Function evaluations: 677 Current VFE: 0.652196546739 Energy of Supercell: -916.480632709 Unrelaxed Cell Volume: 4252.09701714 Current Relaxed Cell Volume: 4245.50766614 Current Relaxation Volume: 6.58935100185 Current Cell: [[ 1.61915565e+01 0.00000000e+00 0.00000000e+00] [-6.46928309e-05 1.61915768e+01 0.00000000e+00] [ 1.17476382e-04 5.65325884e-05 1.61939161e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:30:24 -912.248434 0.0019 FIRE: 1 13:30:24 -912.248427 0.0018 FIRE: 2 13:30:24 -912.248429 0.0017 FIRE: 3 13:30:24 -912.248423 0.0016 FIRE: 4 13:30:24 -912.248426 0.0014 FIRE: 5 13:30:24 -912.248428 0.0011 FIRE: 6 13:30:24 -912.248430 0.0009 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652174 Iterations: 277 Function evaluations: 528 Current VFE: 0.652174254743 Energy of Supercell: -916.480632709 Unrelaxed Cell Volume: 4252.09701714 Current Relaxed Cell Volume: 4245.56377053 Current Relaxation Volume: 6.53324660682 Current Cell: [[ 1.61917020e+01 0.00000000e+00 0.00000000e+00] [-6.58765390e-05 1.61917219e+01 0.00000000e+00] [ 1.15758007e-04 5.61102231e-05 1.61938394e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:30:30 -912.248456 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.652174 Iterations: 99 Function evaluations: 293 Step Time Energy fmax FIRE: 0 13:30:33 -912.248456 0.0009 FIRE: 1 13:30:33 -912.248456 0.0008 FIRE: 2 13:30:33 -912.248457 0.0008 FIRE: 3 13:30:33 -912.248457 0.0007 FIRE: 4 13:30:33 -912.248458 0.0007 FIRE: 5 13:30:33 -912.248459 0.0006 FIRE: 6 13:30:33 -912.248459 0.0005 FIRE: 7 13:30:33 -912.248460 0.0004 FIRE: 8 13:30:33 -912.248461 0.0003 FIRE: 9 13:30:33 -912.248461 0.0001 FIRE: 10 13:30:33 -912.248462 0.0001 FIRE: 11 13:30:33 -912.248462 0.0002 FIRE: 12 13:30:33 -912.248462 0.0002 FIRE: 13 13:30:33 -912.248462 0.0001 FIRE: 14 13:30:33 -912.248462 0.0001 FIRE: 15 13:30:33 -912.248462 0.0001 FIRE: 16 13:30:33 -912.248462 0.0001 FIRE: 17 13:30:33 -912.248462 0.0001 FIRE: 18 13:30:33 -912.248462 0.0001 FIRE: 19 13:30:33 -912.248462 0.0001 Optimization terminated successfully. Current function value: 0.652081 Iterations: 322 Function evaluations: 651 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 0.652080976557 Vacancy Formation Energy (unrelaxed): 0.796089569737 Unrelaxed Cell Volume: 4252.09701714 Relaxed Cell Volume: 4245.56377053 Relaxation Volume: 6.53324660682 Relaxed Cell Vector: [16.192337717847057, -6.560164079466674e-05, 16.192341510555824, 0.00011612794364690552, 5.6907607224636474e-05, 16.192291283447943] Unrelaxed Cell Vector: [16.2007226944, 0.0, 16.2007226944, 0.0, 0.0, 16.2007226944] Relaxed Cell: [[ 1.61923377e+01 0.00000000e+00 0.00000000e+00] [-6.56016408e-05 1.61923415e+01 0.00000000e+00] [ 1.16127944e-04 5.69076072e-05 1.61922913e+01]] Unrelaxed Cell: [[16.20072269 0. 0. ] [ 0. 16.20072269 0. ] [ 0. 0. 16.20072269]] Supercell Size: 5 Unrelaxed Cell: [[20.25090337 0. 0. ] [ 0. 20.25090337 0. ] [ 0. 0. 20.25090337]] Unrelaxed Cell Vector: [20.250903368, 0.0, 20.250903368, 0.0, 0.0, 20.250903368] Unrelaxed Cell Energy: -1790.00123576 Energy of Unrelaxed Cell With Vacancy: -1790.00123576 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:30:41 -1785.625144 0.2957 FIRE: 1 13:30:41 -1785.634681 0.2835 FIRE: 2 13:30:41 -1785.653376 0.2597 FIRE: 3 13:30:41 -1785.678659 0.2246 FIRE: 4 13:30:41 -1785.705058 0.1791 FIRE: 5 13:30:41 -1785.727782 0.1254 FIRE: 6 13:30:41 -1785.744604 0.0661 FIRE: 7 13:30:41 -1785.752661 0.0545 FIRE: 8 13:30:41 -1785.753090 0.0519 FIRE: 9 13:30:41 -1785.753411 0.0508 FIRE: 10 13:30:41 -1785.753845 0.0487 FIRE: 11 13:30:41 -1785.754768 0.0456 FIRE: 12 13:30:41 -1785.755705 0.0430 FIRE: 13 13:30:41 -1785.756724 0.0398 FIRE: 14 13:30:41 -1785.757605 0.0362 FIRE: 15 13:30:41 -1785.758732 0.0320 FIRE: 16 13:30:41 -1785.759719 0.0271 FIRE: 17 13:30:41 -1785.760586 0.0212 FIRE: 18 13:30:41 -1785.761193 0.0145 FIRE: 19 13:30:41 -1785.761380 0.0121 FIRE: 20 13:30:41 -1785.761624 0.0208 FIRE: 21 13:30:41 -1785.761645 0.0206 FIRE: 22 13:30:41 -1785.761688 0.0202 FIRE: 23 13:30:41 -1785.761749 0.0195 FIRE: 24 13:30:41 -1785.761735 0.0187 FIRE: 25 13:30:41 -1785.761550 0.0176 FIRE: 26 13:30:41 -1785.761652 0.0164 FIRE: 27 13:30:41 -1785.761806 0.0150 FIRE: 28 13:30:41 -1785.761929 0.0133 FIRE: 29 13:30:41 -1785.762062 0.0113 FIRE: 30 13:30:41 -1785.762198 0.0089 FIRE: 31 13:30:41 -1785.762192 0.0062 FIRE: 32 13:30:41 -1785.761987 0.0057 FIRE: 33 13:30:41 -1785.762273 0.0062 FIRE: 34 13:30:41 -1785.762450 0.0065 FIRE: 35 13:30:41 -1785.762251 0.0063 FIRE: 36 13:30:41 -1785.762150 0.0065 FIRE: 37 13:30:41 -1785.762293 0.0069 FIRE: 38 13:30:41 -1785.762388 0.0060 FIRE: 39 13:30:41 -1785.762492 0.0037 FIRE: 40 13:30:41 -1785.762431 0.0036 FIRE: 41 13:30:41 -1785.762434 0.0035 FIRE: 42 13:30:41 -1785.762439 0.0033 FIRE: 43 13:30:41 -1785.762446 0.0031 FIRE: 44 13:30:41 -1785.762455 0.0029 FIRE: 45 13:30:41 -1785.762464 0.0025 FIRE: 46 13:30:41 -1785.762473 0.0022 FIRE: 47 13:30:41 -1785.762481 0.0018 FIRE: 48 13:30:41 -1785.762535 0.0013 FIRE: 49 13:30:41 -1785.762542 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653508 Iterations: 312 Function evaluations: 598 Current VFE: 0.653507622831 Energy of Supercell: -1790.00123576 Unrelaxed Cell Volume: 8304.8769866 Current Relaxed Cell Volume: 8296.3714266 Current Relaxation Volume: 8.50555999459 Current Cell: [[ 2.02439769e+01 0.00000000e+00 0.00000000e+00] [ 1.74461139e-04 2.02439769e+01 0.00000000e+00] [-7.81519733e-05 1.76758194e-05 2.02440090e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:30:54 -1785.767726 0.0017 FIRE: 1 13:30:54 -1785.767704 0.0016 FIRE: 2 13:30:54 -1785.767705 0.0015 FIRE: 3 13:30:54 -1785.767685 0.0013 FIRE: 4 13:30:54 -1785.767672 0.0010 FIRE: 5 13:30:54 -1785.767667 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653518 Iterations: 289 Function evaluations: 556 Current VFE: 0.653517751985 Energy of Supercell: -1790.00123576 Unrelaxed Cell Volume: 8304.8769866 Current Relaxed Cell Volume: 8296.4236785 Current Relaxation Volume: 8.45330809664 Current Cell: [[ 2.02438603e+01 0.00000000e+00 0.00000000e+00] [ 1.72920623e-04 2.02443130e+01 0.00000000e+00] [-7.72788471e-05 1.80422087e-05 2.02439169e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:31:06 -1785.767716 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.653518 Iterations: 158 Function evaluations: 378 Step Time Energy fmax FIRE: 0 13:31:13 -1785.767716 0.0009 FIRE: 1 13:31:13 -1785.767716 0.0009 FIRE: 2 13:31:13 -1785.767717 0.0009 FIRE: 3 13:31:13 -1785.767717 0.0008 FIRE: 4 13:31:13 -1785.767719 0.0008 FIRE: 5 13:31:13 -1785.767720 0.0007 FIRE: 6 13:31:13 -1785.767721 0.0006 FIRE: 7 13:31:13 -1785.767722 0.0005 FIRE: 8 13:31:13 -1785.767723 0.0004 FIRE: 9 13:31:13 -1785.767724 0.0002 FIRE: 10 13:31:13 -1785.767725 0.0001 FIRE: 11 13:31:13 -1785.767725 0.0002 FIRE: 12 13:31:13 -1785.767725 0.0002 FIRE: 13 13:31:13 -1785.767725 0.0002 FIRE: 14 13:31:13 -1785.767725 0.0002 FIRE: 15 13:31:13 -1785.767725 0.0001 FIRE: 16 13:31:13 -1785.767725 0.0001 FIRE: 17 13:31:13 -1785.767725 0.0001 FIRE: 18 13:31:13 -1785.767725 0.0001 FIRE: 19 13:31:13 -1785.767725 0.0001 Optimization terminated successfully. Current function value: 0.653453 Iterations: 345 Function evaluations: 678 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 0.65345291577 Vacancy Formation Energy (unrelaxed): 0.796089569738 Unrelaxed Cell Volume: 8304.8769866 Relaxed Cell Volume: 8296.4236785 Relaxation Volume: 8.45330809664 Relaxed Cell Vector: [20.24413741431341, 0.00016993543584866984, 20.244097946026052, -7.832240140092366e-05, 1.835281501190004e-05, 20.244161729180654] Unrelaxed Cell Vector: [20.250903368, 0.0, 20.250903368, 0.0, 0.0, 20.250903368] Relaxed Cell: [[ 2.02441374e+01 0.00000000e+00 0.00000000e+00] [ 1.69935436e-04 2.02440979e+01 0.00000000e+00] [-7.83224014e-05 1.83528150e-05 2.02441617e+01]] Unrelaxed Cell: [[20.25090337 0. 0. ] [ 0. 20.25090337 0. ] [ 0. 0. 20.25090337]] Supercell Size: 6 Unrelaxed Cell: [[24.30108404 0. 0. ] [ 0. 24.30108404 0. ] [ 0. 0. 24.30108404]] Unrelaxed Cell Vector: [24.3010840416, 0.0, 24.3010840416, 0.0, 0.0, 24.3010840416] Unrelaxed Cell Energy: -3093.12213539 Energy of Unrelaxed Cell With Vacancy: -3093.12213539 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 13:31:27 -3088.746043 0.2957 FIRE: 1 13:31:27 -3088.755580 0.2835 FIRE: 2 13:31:27 -3088.774276 0.2597 FIRE: 3 13:31:27 -3088.799512 0.2246 FIRE: 4 13:31:27 -3088.825633 0.1791 FIRE: 5 13:31:27 -3088.848357 0.1254 FIRE: 6 13:31:27 -3088.864994 0.0661 FIRE: 7 13:31:27 -3088.873145 0.0545 FIRE: 8 13:31:27 -3088.873344 0.0519 FIRE: 9 13:31:27 -3088.873664 0.0508 FIRE: 10 13:31:27 -3088.874191 0.0487 FIRE: 11 13:31:27 -3088.875161 0.0456 FIRE: 12 13:31:27 -3088.876191 0.0430 FIRE: 13 13:31:27 -3088.877395 0.0398 FIRE: 14 13:31:27 -3088.878278 0.0362 FIRE: 15 13:31:27 -3088.879590 0.0321 FIRE: 16 13:31:27 -3088.879977 0.0271 FIRE: 17 13:31:27 -3088.880660 0.0212 FIRE: 18 13:31:27 -3088.881223 0.0145 FIRE: 19 13:31:27 -3088.881230 0.0121 FIRE: 20 13:31:27 -3088.880601 0.0208 FIRE: 21 13:31:27 -3088.880623 0.0206 FIRE: 22 13:31:27 -3088.880759 0.0202 FIRE: 23 13:31:27 -3088.880682 0.0195 FIRE: 24 13:31:27 -3088.880715 0.0187 FIRE: 25 13:31:27 -3088.880809 0.0176 FIRE: 26 13:31:27 -3088.880773 0.0164 FIRE: 27 13:31:27 -3088.880606 0.0150 FIRE: 28 13:31:27 -3088.880592 0.0133 FIRE: 29 13:31:27 -3088.880589 0.0113 FIRE: 30 13:31:27 -3088.880544 0.0089 FIRE: 31 13:31:27 -3088.880589 0.0062 FIRE: 32 13:31:27 -3088.880252 0.0057 FIRE: 33 13:31:27 -3088.880315 0.0063 FIRE: 34 13:31:27 -3088.880225 0.0066 FIRE: 35 13:31:27 -3088.879484 0.0064 FIRE: 36 13:31:27 -3088.879123 0.0065 FIRE: 37 13:31:27 -3088.879241 0.0069 FIRE: 38 13:31:27 -3088.879082 0.0060 FIRE: 39 13:31:27 -3088.879076 0.0037 FIRE: 40 13:31:27 -3088.878766 0.0034 FIRE: 41 13:31:27 -3088.878769 0.0033 FIRE: 42 13:31:27 -3088.878775 0.0032 FIRE: 43 13:31:27 -3088.878783 0.0030 FIRE: 44 13:31:27 -3088.878792 0.0027 FIRE: 45 13:31:27 -3088.878849 0.0024 FIRE: 46 13:31:27 -3088.878812 0.0020 FIRE: 47 13:31:27 -3088.878869 0.0016 FIRE: 48 13:31:27 -3088.878879 0.0012 FIRE: 49 13:31:27 -3088.879120 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654917 Iterations: 307 Function evaluations: 592 Current VFE: 0.6549168498 Energy of Supercell: -3093.12213539 Unrelaxed Cell Volume: 14350.8274328 Current Relaxed Cell Volume: 14341.4556417 Current Relaxation Volume: 9.37179110974 Current Cell: [[2.42952841e+01 0.00000000e+00 0.00000000e+00] [1.14468741e-04 2.42967978e+01 0.00000000e+00] [8.68677065e-05 7.58237070e-05 2.42952970e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 13:31:43 -3088.887216 0.0014 FIRE: 1 13:31:43 -3088.887209 0.0014 FIRE: 2 13:31:43 -3088.887204 0.0012 FIRE: 3 13:31:43 -3088.887206 0.0010 FIRE: 4 13:31:43 -3088.887194 0.0008 Relaxation Completed. Steps: 4 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654914 Iterations: 301 Function evaluations: 581 Current VFE: 0.654914306545 Energy of Supercell: -3093.12213539 Unrelaxed Cell Volume: 14350.8274328 Current Relaxed Cell Volume: 14341.4085658 Current Relaxation Volume: 9.41886703625 Current Cell: [[2.42952961e+01 0.00000000e+00 0.00000000e+00] [1.14552325e-04 2.42966941e+01 0.00000000e+00] [8.75364196e-05 7.58303837e-05 2.42953090e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 13:31:58 -3088.887219 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.654914 Iterations: 139 Function evaluations: 357 Step Time Energy fmax FIRE: 0 13:32:07 -3088.887219 0.0008 FIRE: 1 13:32:08 -3088.887196 0.0008 FIRE: 2 13:32:08 -3088.887189 0.0007 FIRE: 3 13:32:08 -3088.887191 0.0007 FIRE: 4 13:32:08 -3088.887170 0.0006 FIRE: 5 13:32:08 -3088.887164 0.0006 FIRE: 6 13:32:08 -3088.887159 0.0005 FIRE: 7 13:32:08 -3088.887130 0.0004 FIRE: 8 13:32:08 -3088.887109 0.0003 FIRE: 9 13:32:08 -3088.887062 0.0002 FIRE: 10 13:32:08 -3088.887006 0.0002 FIRE: 11 13:32:08 -3088.886992 0.0002 FIRE: 12 13:32:08 -3088.886950 0.0003 FIRE: 13 13:32:08 -3088.886977 0.0004 FIRE: 14 13:32:08 -3088.886977 0.0004 FIRE: 15 13:32:08 -3088.886977 0.0004 FIRE: 16 13:32:08 -3088.886978 0.0004 FIRE: 17 13:32:08 -3088.886978 0.0003 FIRE: 18 13:32:08 -3088.886978 0.0003 FIRE: 19 13:32:08 -3088.886978 0.0003 Optimization terminated successfully. Current function value: 0.654909 Iterations: 472 Function evaluations: 916 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 0.654908592622 Vacancy Formation Energy (unrelaxed): 0.796089569735 Unrelaxed Cell Volume: 14350.8274328 Relaxed Cell Volume: 14341.4085658 Relaxation Volume: 9.41886703625 Relaxed Cell Vector: [24.2953425958326, 0.00011048501906465361, 24.294600051443417, 9.169871474047236e-05, 7.4647203620257e-05, 24.295764143105295] Unrelaxed Cell Vector: [24.3010840416, 0.0, 24.3010840416, 0.0, 0.0, 24.3010840416] Relaxed Cell: [[2.42953426e+01 0.00000000e+00 0.00000000e+00] [1.10485019e-04 2.42946001e+01 0.00000000e+00] [9.16987147e-05 7.46472036e-05 2.42957641e+01]] Unrelaxed Cell: [[24.30108404 0. 0. ] [ 0. 24.30108404 0. ] [ 0. 0. 24.30108404]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [0.7960895697367505, 0.7960895697383421, 0.7960895697347041] Formation Energy By Size: [0.65208097655659, 0.6534529157695488, 0.6549085926221778] Relaxation Volume By Size: [6.533246606818466, 8.453308096643013, 9.418867036245501] [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: [0.79608957 0.79608957] Fitting Results: (array([ 7.96089570e-01, -2.08755379e-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: [0.65208098 0.65345292] Fitting Results: (array([ 0.65489233, -0.17992645]), 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: [6.53324661 8.4533081 ] Fitting Results: (array([ 10.46779884, -251.81134293]), 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: [0.79608957 0.79608957] Fitting Results: (array([7.96089570e-01, 1.07937818e-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: [0.65345292 0.65490859] Fitting Results: (array([ 0.65690815, -0.43190412]), 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: [8.4533081 9.41886704] Fitting Results: (array([ 10.74518426, -286.48452054]), 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: [0.79608957 0.79608957 0.79608957] Fitting Results: (array([7.96089570e-01, 1.18845068e-10]), array([5.7555407e-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: [0.65208098 0.65345292 0.65490859] Fitting Results: (array([ 0.65577891, -0.24400385]), array([2.20240019e-07]), 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: [6.53324661 8.4533081 9.41886704] Fitting Results: (array([ 10.589796 , -260.62866042]), array([0.00417022]), 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: [0.79608957 0.79608957 0.79608957] Fitting Results: (array([ 7.96089570e-01, 6.66606219e-09, -2.27296378e-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: [0.65208098 0.65345292 0.65490859] Fitting Results: (array([ 0.65853683, -1.52474628, 4.44628778]), 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: [6.53324661 8.4533081 9.41886704] Fitting Results: (array([ 10.96929699, -436.86415846, 611.82773701]), 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: [0.79608957 0.79608957 0.79608957] Fitting Results: (array([ 7.96089570e-01, 3.57450169e-09, -4.39365305e-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: [0.65208098 0.65345292 0.65490859] Fitting Results: (array([ 0.6580625 , -0.91998664, 8.59470178]), 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: [6.53324661 8.4533081 9.41886704] Fitting Results: (array([ 10.9040284 , -353.6467097 , 1182.66680121]), 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: [0.79608957 0.79608957 0.79608957] Fitting Results: (array([ 7.96089570e-01, 2.55897791e-09, -1.17151306e-07]), 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: [0.65208098 0.65345292 0.65490859] Fitting Results: (array([ 0.65775692, -0.72133363, 22.91670571]), 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: [6.53324661 8.4533081 9.41886704] Fitting Results: (array([ 10.86197812, -326.31122729, 3153.43425875]), 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([0.7960895697400115, 0.7960895697297072]) list([0.7960895697354794]) list([0.7960895697213815]) list([0.7960895697238061]) list([0.7960895697253677])] Formation Energy Fits By Size: [list([0.6548923274028167, 0.6569081487384266]) list([0.6557789078304795]) list([0.6585368255791181]) list([0.658062504288838]) list([0.6577569156165779])] Relaxation Volume Fits By Size: [list([10.467798840065484, 10.745184260974193]) list([10.589796003580101]) list([10.969296985152063]) list([10.904028397888826]) list([10.861978122409438])] [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" 0.7960895697297072 "source-unit" "eV" "source-std-uncert-value" 5.713923201262032e-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" [ "fcc" ] } "host-a" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501806736 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5800024715199315 "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" 4.0501806736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501806736 "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" [ "Al" ] } } { "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" 0.6569081487384266 "source-unit" "eV" "source-std-uncert-value" 0.0016286868638025708 } "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" 4.0501806736 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501806736 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.5800024715199315 "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" 4.0501806736 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501806736 "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" [ "Al" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 10.745184260974193 "source-unit" "angstrom^3" "source-std-uncert-value" 0.9662661651323821 } "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" 4.0501806736 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501806736 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501806736 "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" [ "Al" ] } } ]