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: Pd fcc EAM_Dynamo_Hale_Wong_pairMorse_PdAgH__MO_108983864770_004 [3.88485926986] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.53943708 0. 0. ] [ 0. 15.53943708 0. ] [ 0. 0. 15.53943708]] Unrelaxed Cell Vector: [15.53943707944, 0.0, 15.53943707944, 0.0, 0.0, 15.53943707944] Unrelaxed Cell Energy: -1001.0686983 Energy of Unrelaxed Cell With Vacancy: -1001.0686983 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:09 -995.648802 0.4485 FIRE: 1 22:31:09 -995.673039 0.4237 FIRE: 2 22:31:09 -995.716391 0.3749 FIRE: 3 22:31:09 -995.769682 0.3039 FIRE: 4 22:31:09 -995.821644 0.2134 FIRE: 5 22:31:09 -995.861494 0.1080 FIRE: 6 22:31:09 -995.880873 0.0818 FIRE: 7 22:31:09 -995.882907 0.0874 FIRE: 8 22:31:09 -995.883492 0.0856 FIRE: 9 22:31:09 -995.884620 0.0820 FIRE: 10 22:31:09 -995.886211 0.0767 FIRE: 11 22:31:09 -995.888154 0.0698 FIRE: 12 22:31:09 -995.890314 0.0615 FIRE: 13 22:31:09 -995.892547 0.0521 FIRE: 14 22:31:09 -995.894707 0.0417 FIRE: 15 22:31:09 -995.896854 0.0296 FIRE: 16 22:31:09 -995.898768 0.0209 FIRE: 17 22:31:09 -995.900198 0.0146 FIRE: 18 22:31:09 -995.900949 0.0153 FIRE: 19 22:31:09 -995.901026 0.0285 FIRE: 20 22:31:09 -995.901059 0.0283 FIRE: 21 22:31:09 -995.901125 0.0277 FIRE: 22 22:31:09 -995.901219 0.0269 FIRE: 23 22:31:09 -995.901338 0.0258 FIRE: 24 22:31:09 -995.901475 0.0244 FIRE: 25 22:31:09 -995.901625 0.0227 FIRE: 26 22:31:09 -995.901779 0.0209 FIRE: 27 22:31:09 -995.901947 0.0185 FIRE: 28 22:31:09 -995.902119 0.0155 FIRE: 29 22:31:09 -995.902280 0.0121 FIRE: 30 22:31:09 -995.902415 0.0082 FIRE: 31 22:31:09 -995.902510 0.0056 FIRE: 32 22:31:09 -995.902559 0.0072 FIRE: 33 22:31:09 -995.902577 0.0084 FIRE: 34 22:31:09 -995.902582 0.0083 FIRE: 35 22:31:09 -995.902591 0.0081 FIRE: 36 22:31:09 -995.902603 0.0078 FIRE: 37 22:31:09 -995.902619 0.0074 FIRE: 38 22:31:09 -995.902637 0.0069 FIRE: 39 22:31:09 -995.902657 0.0063 FIRE: 40 22:31:09 -995.902678 0.0058 FIRE: 41 22:31:09 -995.902700 0.0051 FIRE: 42 22:31:09 -995.902723 0.0043 FIRE: 43 22:31:09 -995.902744 0.0034 FIRE: 44 22:31:09 -995.902762 0.0023 FIRE: 45 22:31:09 -995.902774 0.0020 FIRE: 46 22:31:09 -995.902781 0.0028 FIRE: 47 22:31:09 -995.902784 0.0034 FIRE: 48 22:31:09 -995.902785 0.0034 FIRE: 49 22:31:09 -995.902786 0.0033 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243846 Iterations: 302 Function evaluations: 573 Current VFE: 1.24384620267 Energy of Supercell: -1001.0686983 Unrelaxed Cell Volume: 3752.37165701 Current Relaxed Cell Volume: 3744.29871178 Current Relaxation Volume: 8.07294522776 Current Cell: [[1.55282846e+01 0.00000000e+00 0.00000000e+00] [1.93656974e-05 1.55282849e+01 0.00000000e+00] [2.79894294e-05 1.26324354e-04 1.55282858e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:17 -995.914427 0.0071 FIRE: 1 22:31:17 -995.914436 0.0067 FIRE: 2 22:31:17 -995.914450 0.0058 FIRE: 3 22:31:17 -995.914467 0.0045 FIRE: 4 22:31:17 -995.914481 0.0030 FIRE: 5 22:31:17 -995.914490 0.0014 FIRE: 6 22:31:17 -995.914494 0.0017 FIRE: 7 22:31:17 -995.914496 0.0019 FIRE: 8 22:31:17 -995.914496 0.0019 FIRE: 9 22:31:17 -995.914497 0.0018 FIRE: 10 22:31:17 -995.914498 0.0017 FIRE: 11 22:31:17 -995.914499 0.0015 FIRE: 12 22:31:17 -995.914501 0.0014 FIRE: 13 22:31:17 -995.914502 0.0012 FIRE: 14 22:31:17 -995.914503 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243770 Iterations: 218 Function evaluations: 441 Current VFE: 1.24377008529 Energy of Supercell: -1001.0686983 Unrelaxed Cell Volume: 3752.37165701 Current Relaxed Cell Volume: 3744.27825484 Current Relaxation Volume: 8.09340217489 Current Cell: [[1.55282570e+01 0.00000000e+00 0.00000000e+00] [2.99040591e-05 1.55282566e+01 0.00000000e+00] [2.81086319e-05 3.48446897e-06 1.55282569e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:22 -995.914504 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243770 Iterations: 199 Function evaluations: 415 Step Time Energy fmax FIRE: 0 22:31:28 -995.914504 0.0010 FIRE: 1 22:31:28 -995.914504 0.0009 FIRE: 2 22:31:28 -995.914505 0.0008 FIRE: 3 22:31:28 -995.914506 0.0006 FIRE: 4 22:31:28 -995.914506 0.0004 FIRE: 5 22:31:28 -995.914507 0.0004 FIRE: 6 22:31:28 -995.914508 0.0004 FIRE: 7 22:31:28 -995.914508 0.0005 FIRE: 8 22:31:28 -995.914508 0.0005 FIRE: 9 22:31:28 -995.914509 0.0004 FIRE: 10 22:31:28 -995.914509 0.0002 FIRE: 11 22:31:28 -995.914509 0.0002 FIRE: 12 22:31:28 -995.914509 0.0002 FIRE: 13 22:31:28 -995.914509 0.0002 FIRE: 14 22:31:28 -995.914509 0.0001 FIRE: 15 22:31:28 -995.914509 0.0001 FIRE: 16 22:31:28 -995.914509 0.0001 FIRE: 17 22:31:28 -995.914509 0.0001 FIRE: 18 22:31:28 -995.914509 0.0000 FIRE: 19 22:31:28 -995.914509 0.0001 Optimization terminated successfully. Current function value: 1.243765 Iterations: 284 Function evaluations: 579 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.24376464042 Vacancy Formation Energy (unrelaxed): 1.50947217859 Unrelaxed Cell Volume: 3752.37165701 Relaxed Cell Volume: 3744.27825484 Relaxation Volume: 8.09340217489 Relaxed Cell Vector: [15.528255636654482, 1.2369439586335265e-07, 15.528255306662622, 2.10365273917077e-07, 4.984907484080262e-06, 15.528255990920826] Unrelaxed Cell Vector: [15.53943707944, 0.0, 15.53943707944, 0.0, 0.0, 15.53943707944] Relaxed Cell: [[1.55282556e+01 0.00000000e+00 0.00000000e+00] [1.23694396e-07 1.55282553e+01 0.00000000e+00] [2.10365274e-07 4.98490748e-06 1.55282560e+01]] Unrelaxed Cell: [[15.53943708 0. 0. ] [ 0. 15.53943708 0. ] [ 0. 0. 15.53943708]] Supercell Size: 5 Unrelaxed Cell: [[19.42429635 0. 0. ] [ 0. 19.42429635 0. ] [ 0. 0. 19.42429635]] Unrelaxed Cell Vector: [19.4242963493, 0.0, 19.4242963493, 0.0, 0.0, 19.4242963493] Unrelaxed Cell Energy: -1955.21230138 Energy of Unrelaxed Cell With Vacancy: -1955.21230138 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:36 -1949.792405 0.4485 FIRE: 1 22:31:36 -1949.816645 0.4237 FIRE: 2 22:31:36 -1949.860008 0.3749 FIRE: 3 22:31:36 -1949.913333 0.3039 FIRE: 4 22:31:36 -1949.965375 0.2135 FIRE: 5 22:31:36 -1950.005385 0.1082 FIRE: 6 22:31:36 -1950.025057 0.0824 FIRE: 7 22:31:36 -1950.027549 0.0871 FIRE: 8 22:31:36 -1950.028153 0.0853 FIRE: 9 22:31:36 -1950.029318 0.0816 FIRE: 10 22:31:36 -1950.030966 0.0763 FIRE: 11 22:31:36 -1950.032984 0.0694 FIRE: 12 22:31:36 -1950.035238 0.0612 FIRE: 13 22:31:36 -1950.037583 0.0517 FIRE: 14 22:31:36 -1950.039875 0.0413 FIRE: 15 22:31:36 -1950.042189 0.0309 FIRE: 16 22:31:36 -1950.044319 0.0223 FIRE: 17 22:31:36 -1950.046026 0.0173 FIRE: 18 22:31:36 -1950.047131 0.0156 FIRE: 19 22:31:36 -1950.047629 0.0291 FIRE: 20 22:31:36 -1950.047730 0.0388 FIRE: 21 22:31:36 -1950.047795 0.0384 FIRE: 22 22:31:36 -1950.047921 0.0375 FIRE: 23 22:31:36 -1950.048101 0.0362 FIRE: 24 22:31:36 -1950.048326 0.0345 FIRE: 25 22:31:36 -1950.048584 0.0323 FIRE: 26 22:31:36 -1950.048861 0.0297 FIRE: 27 22:31:36 -1950.049143 0.0266 FIRE: 28 22:31:36 -1950.049443 0.0228 FIRE: 29 22:31:36 -1950.049738 0.0181 FIRE: 30 22:31:36 -1950.050003 0.0128 FIRE: 31 22:31:36 -1950.050209 0.0068 FIRE: 32 22:31:36 -1950.050337 0.0077 FIRE: 33 22:31:36 -1950.050398 0.0096 FIRE: 34 22:31:36 -1950.050427 0.0105 FIRE: 35 22:31:36 -1950.050437 0.0103 FIRE: 36 22:31:36 -1950.050458 0.0100 FIRE: 37 22:31:36 -1950.050487 0.0096 FIRE: 38 22:31:36 -1950.050524 0.0091 FIRE: 39 22:31:36 -1950.050566 0.0084 FIRE: 40 22:31:36 -1950.050610 0.0077 FIRE: 41 22:31:36 -1950.050655 0.0068 FIRE: 42 22:31:36 -1950.050703 0.0058 FIRE: 43 22:31:36 -1950.050750 0.0046 FIRE: 44 22:31:36 -1950.050792 0.0032 FIRE: 45 22:31:36 -1950.050824 0.0027 FIRE: 46 22:31:36 -1950.050845 0.0028 FIRE: 47 22:31:36 -1950.050856 0.0045 FIRE: 48 22:31:36 -1950.050864 0.0057 FIRE: 49 22:31:36 -1950.050875 0.0063 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.245020 Iterations: 279 Function evaluations: 550 Current VFE: 1.24501999153 Energy of Supercell: -1955.21230138 Unrelaxed Cell Volume: 7328.8508926 Current Relaxed Cell Volume: 7320.78684729 Current Relaxation Volume: 8.06404531653 Current Cell: [[1.94171700e+01 0.00000000e+00 0.00000000e+00] [1.05049954e-05 1.94171698e+01 0.00000000e+00] [3.61110369e-05 5.96938053e-05 1.94171685e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:49 -1950.056857 0.0081 FIRE: 1 22:31:49 -1950.056870 0.0075 FIRE: 2 22:31:49 -1950.056892 0.0064 FIRE: 3 22:31:49 -1950.056916 0.0048 FIRE: 4 22:31:49 -1950.056935 0.0029 FIRE: 5 22:31:49 -1950.056944 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.244932 Iterations: 230 Function evaluations: 462 Current VFE: 1.24493238511 Energy of Supercell: -1955.21230138 Unrelaxed Cell Volume: 7328.8508926 Current Relaxed Cell Volume: 7320.77029263 Current Relaxation Volume: 8.08059997516 Current Cell: [[ 1.94171554e+01 0.00000000e+00 0.00000000e+00] [ 1.51321053e-05 1.94171541e+01 0.00000000e+00] [ 3.68233042e-05 -5.44407563e-08 1.94171549e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:31:58 -1950.056944 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.244932 Iterations: 207 Function evaluations: 417 Step Time Energy fmax FIRE: 0 22:32:06 -1950.056944 0.0009 FIRE: 1 22:32:06 -1950.056945 0.0008 FIRE: 2 22:32:06 -1950.056946 0.0008 FIRE: 3 22:32:06 -1950.056947 0.0007 FIRE: 4 22:32:06 -1950.056949 0.0006 FIRE: 5 22:32:06 -1950.056950 0.0006 FIRE: 6 22:32:06 -1950.056952 0.0006 FIRE: 7 22:32:07 -1950.056953 0.0006 FIRE: 8 22:32:07 -1950.056955 0.0005 FIRE: 9 22:32:07 -1950.056956 0.0004 FIRE: 10 22:32:07 -1950.056957 0.0003 FIRE: 11 22:32:07 -1950.056957 0.0003 FIRE: 12 22:32:07 -1950.056957 0.0002 FIRE: 13 22:32:07 -1950.056957 0.0002 FIRE: 14 22:32:07 -1950.056957 0.0002 FIRE: 15 22:32:07 -1950.056957 0.0002 FIRE: 16 22:32:07 -1950.056957 0.0002 FIRE: 17 22:32:07 -1950.056957 0.0001 FIRE: 18 22:32:07 -1950.056957 0.0001 FIRE: 19 22:32:07 -1950.056957 0.0001 Optimization terminated successfully. Current function value: 1.244919 Iterations: 241 Function evaluations: 527 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.24491940713 Vacancy Formation Energy (unrelaxed): 1.50947217859 Unrelaxed Cell Volume: 7328.8508926 Relaxed Cell Volume: 7320.77029263 Relaxation Volume: 8.08059997516 Relaxed Cell Vector: [19.417151153771286, 1.6217588710332196e-05, 19.417149199147172, 4.938235470905406e-07, -7.385667562274266e-08, 19.417149577697053] Unrelaxed Cell Vector: [19.4242963493, 0.0, 19.4242963493, 0.0, 0.0, 19.4242963493] Relaxed Cell: [[ 1.94171512e+01 0.00000000e+00 0.00000000e+00] [ 1.62175887e-05 1.94171492e+01 0.00000000e+00] [ 4.93823547e-07 -7.38566756e-08 1.94171496e+01]] Unrelaxed Cell: [[19.42429635 0. 0. ] [ 0. 19.42429635 0. ] [ 0. 0. 19.42429635]] Supercell Size: 6 Unrelaxed Cell: [[23.30915562 0. 0. ] [ 0. 23.30915562 0. ] [ 0. 0. 23.30915562]] Unrelaxed Cell Vector: [23.309155619160002, 0.0, 23.309155619160002, 0.0, 0.0, 23.309155619160002] Unrelaxed Cell Energy: -3378.60685678 Energy of Unrelaxed Cell With Vacancy: -3378.60685678 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:18 -3373.186960 0.4485 FIRE: 1 22:32:18 -3373.211200 0.4237 FIRE: 2 22:32:18 -3373.254564 0.3749 FIRE: 3 22:32:19 -3373.307891 0.3039 FIRE: 4 22:32:19 -3373.359938 0.2135 FIRE: 5 22:32:19 -3373.399961 0.1082 FIRE: 6 22:32:19 -3373.419664 0.0824 FIRE: 7 22:32:19 -3373.422222 0.0871 FIRE: 8 22:32:19 -3373.422830 0.0852 FIRE: 9 22:32:19 -3373.424004 0.0816 FIRE: 10 22:32:19 -3373.425665 0.0763 FIRE: 11 22:32:19 -3373.427700 0.0694 FIRE: 12 22:32:19 -3373.429977 0.0611 FIRE: 13 22:32:19 -3373.432349 0.0517 FIRE: 14 22:32:19 -3373.434674 0.0412 FIRE: 15 22:32:19 -3373.437033 0.0310 FIRE: 16 22:32:19 -3373.439221 0.0225 FIRE: 17 22:32:19 -3373.441010 0.0178 FIRE: 18 22:32:19 -3373.442226 0.0156 FIRE: 19 22:32:19 -3373.442870 0.0291 FIRE: 20 22:32:19 -3373.443157 0.0389 FIRE: 21 22:32:19 -3373.443226 0.0385 FIRE: 22 22:32:19 -3373.443360 0.0376 FIRE: 23 22:32:19 -3373.443553 0.0363 FIRE: 24 22:32:19 -3373.443795 0.0346 FIRE: 25 22:32:19 -3373.444073 0.0324 FIRE: 26 22:32:19 -3373.444374 0.0298 FIRE: 27 22:32:19 -3373.444684 0.0268 FIRE: 28 22:32:19 -3373.445018 0.0230 FIRE: 29 22:32:19 -3373.445357 0.0184 FIRE: 30 22:32:19 -3373.445676 0.0131 FIRE: 31 22:32:19 -3373.445950 0.0072 FIRE: 32 22:32:19 -3373.446163 0.0080 FIRE: 33 22:32:19 -3373.446324 0.0101 FIRE: 34 22:32:19 -3373.446465 0.0110 FIRE: 35 22:32:19 -3373.446630 0.0133 FIRE: 36 22:32:19 -3373.446841 0.0146 FIRE: 37 22:32:19 -3373.447082 0.0133 FIRE: 38 22:32:19 -3373.447281 0.0094 FIRE: 39 22:32:19 -3373.447344 0.0048 FIRE: 40 22:32:19 -3373.447352 0.0046 FIRE: 41 22:32:19 -3373.447366 0.0042 FIRE: 42 22:32:19 -3373.447385 0.0036 FIRE: 43 22:32:19 -3373.447405 0.0031 FIRE: 44 22:32:19 -3373.447425 0.0029 FIRE: 45 22:32:19 -3373.447441 0.0027 FIRE: 46 22:32:19 -3373.447452 0.0024 FIRE: 47 22:32:19 -3373.447459 0.0019 FIRE: 48 22:32:19 -3373.447462 0.0013 FIRE: 49 22:32:19 -3373.447463 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: 1.245500 Iterations: 298 Function evaluations: 578 Current VFE: 1.24549998717 Energy of Supercell: -3378.60685678 Unrelaxed Cell Volume: 12664.2543424 Current Relaxed Cell Volume: 12656.1720333 Current Relaxation Volume: 8.08230908616 Current Cell: [[2.33041956e+01 0.00000000e+00 0.00000000e+00] [2.72075034e-05 2.33041967e+01 0.00000000e+00] [6.09467096e-05 8.85973346e-06 2.33041955e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:39 -3373.450932 0.0012 FIRE: 1 22:32:39 -3373.450934 0.0011 FIRE: 2 22:32:39 -3373.450937 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.245495 Iterations: 192 Function evaluations: 400 Current VFE: 1.24549545754 Energy of Supercell: -3378.60685678 Unrelaxed Cell Volume: 12664.2543424 Current Relaxed Cell Volume: 12656.1730435 Current Relaxation Volume: 8.08129894232 Current Cell: [[2.33041973e+01 0.00000000e+00 0.00000000e+00] [1.36884056e-06 2.33041967e+01 0.00000000e+00] [5.37470458e-06 1.34154030e-05 2.33041956e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:32:52 -3373.450937 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.245495 Iterations: 124 Function evaluations: 298 Step Time Energy fmax FIRE: 0 22:33:02 -3373.450937 0.0009 FIRE: 1 22:33:02 -3373.450938 0.0009 FIRE: 2 22:33:02 -3373.450940 0.0007 FIRE: 3 22:33:02 -3373.450942 0.0006 FIRE: 4 22:33:02 -3373.450944 0.0005 FIRE: 5 22:33:02 -3373.450946 0.0005 FIRE: 6 22:33:02 -3373.450947 0.0005 FIRE: 7 22:33:02 -3373.450948 0.0005 FIRE: 8 22:33:02 -3373.450950 0.0005 FIRE: 9 22:33:02 -3373.450951 0.0004 FIRE: 10 22:33:02 -3373.450953 0.0003 FIRE: 11 22:33:02 -3373.450953 0.0003 FIRE: 12 22:33:02 -3373.450953 0.0004 FIRE: 13 22:33:02 -3373.450953 0.0004 FIRE: 14 22:33:02 -3373.450953 0.0003 FIRE: 15 22:33:02 -3373.450954 0.0003 FIRE: 16 22:33:02 -3373.450954 0.0002 FIRE: 17 22:33:02 -3373.450954 0.0002 FIRE: 18 22:33:02 -3373.450954 0.0001 FIRE: 19 22:33:02 -3373.450954 0.0001 Optimization terminated successfully. Current function value: 1.245478 Iterations: 173 Function evaluations: 424 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.24547813043 Vacancy Formation Energy (unrelaxed): 1.50947217859 Unrelaxed Cell Volume: 12664.2543424 Relaxed Cell Volume: 12656.1730435 Relaxation Volume: 8.08129894232 Relaxed Cell Vector: [23.30419644668906, 1.370622912845145e-06, 23.30419674411469, 5.461950244216504e-06, 1.3465477758714586e-05, 23.304196217953994] Unrelaxed Cell Vector: [23.309155619160002, 0.0, 23.309155619160002, 0.0, 0.0, 23.309155619160002] Relaxed Cell: [[2.33041964e+01 0.00000000e+00 0.00000000e+00] [1.37062291e-06 2.33041967e+01 0.00000000e+00] [5.46195024e-06 1.34654778e-05 2.33041962e+01]] Unrelaxed Cell: [[23.30915562 0. 0. ] [ 0. 23.30915562 0. ] [ 0. 0. 23.30915562]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5094721785861793, 1.5094721785906131, 1.5094721785872025] Formation Energy By Size: [1.2437646404249563, 1.244919407133466, 1.2454781304345488] Relaxation Volume By Size: [8.093402174886705, 8.080599975157384, 8.081298942324793] [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: [1.50947218 1.50947218] Fitting Results: (array([ 1.50947218e+00, -5.81500481e-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: [1.24376464 1.24491941] Fitting Results: (array([ 1.24613097, -0.15144481]), 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: [8.09340217 8.08059998] Fitting Results: (array([8.06716816, 1.67897701]), 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: [1.50947218 1.50947218] Fitting Results: (array([1.50947218e+00, 1.01192286e-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: [1.24491941 1.24547813] Fitting Results: (array([ 1.24624561, -0.16577505]), 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: [8.08059998 8.08129894] Fitting Results: (array([ 8.08225906, -0.20738586]), 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: [1.50947218 1.50947218 1.50947218] Fitting Results: (array([ 1.50947218e+00, -1.76259255e-10]), array([8.80680489e-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: [1.24376464 1.24491941 1.24547813] Fitting Results: (array([ 1.24618139, -0.15508896]), array([7.12325556e-10]), 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: [8.09340217 8.08059998 8.08129894] Fitting Results: (array([8.0738053 , 1.19927883]), array([1.23430536e-05]), 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: [1.50947218 1.50947218 1.50947218] Fitting Results: (array([ 1.50947218e+00, 7.92258162e-09, -2.81163304e-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: [1.24376464 1.24491941 1.24547813] Fitting Results: (array([ 1.24633823, -0.22792611, 0.252865 ]), 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: [8.09340217 8.08059998 8.08129894] Fitting Results: (array([ 8.09445171, -8.38865409, 33.28593482]), 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: [1.50947218 1.50947218 1.50947218] Fitting Results: (array([ 1.50947218e+00, 4.09835279e-09, -5.43490406e-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: [1.24376464 1.24491941 1.24547813] Fitting Results: (array([ 1.24631126, -0.1935328 , 0.4887896 ]), 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: [8.09340217 8.08059998 8.08129894] Fitting Results: (array([ 8.09090083, -3.86128404, 64.34191795]), 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: [1.50947218 1.50947218 1.50947218] Fitting Results: (array([ 1.50947218e+00, 2.84216021e-09, -1.44914972e-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: [1.24376464 1.24491941 1.24547813] Fitting Results: (array([ 1.24629388, -0.1822352 , 1.30329681]), 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: [8.09340217 8.08059998 8.08129894] Fitting Results: (array([ 8.08861313, -2.37412183, 171.55973951]), 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([1.5094721785952643, 1.5094721785825178]) list([1.5094721785896583]) list([1.5094721785722198]) list([1.509472178575219]) list([1.5094721785771503])] Formation Energy Fits By Size: [list([1.2461309656473116, 1.2462456074964758]) list([1.2461813863953537]) list([1.2463382320368601]) list([1.2463112568933519]) list([1.2462938777487547])] Relaxation Volume Fits By Size: [list([8.067168159047926, 8.082259062060244]) list([8.073805304418963]) list([8.094451712176157]) list([8.090900833702035]) list([8.088613126486479])] [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" 1.5094721785825178 "source-unit" "eV" "source-std-uncert-value" 1.7327102341372087e-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" 3.88485926986 "source-unit" "angstrom" } "host-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "host-c" { "source-value" 3.88485926986 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.910424602748911 "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" 3.88485926986 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.88485926986 "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" [ "Pd" ] } } { "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" 1.2462456074964758 "source-unit" "eV" "source-std-uncert-value" 9.423127907943896e-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" 3.88485926986 "source-unit" "angstrom" } "host-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "host-c" { "source-value" 3.88485926986 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.910424602748911 "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" 3.88485926986 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.88485926986 "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" [ "Pd" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 8.082259062060244 "source-unit" "angstrom^3" "source-std-uncert-value" 0.012193552179869858 } "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" 3.88485926986 "source-unit" "angstrom" } "host-b" { "source-value" 3.88485926986 "source-unit" "angstrom" } "host-c" { "source-value" 3.88485926986 "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" [ "Pd" ] } } ]