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: Cu fcc Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cu__MO_673777079812_001 [3.65334406495] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.61337626 0. 0. ] [ 0. 14.61337626 0. ] [ 0. 0. 14.61337626]] Unrelaxed Cell Vector: [14.6133762598, 0.0, 14.6133762598, 0.0, 0.0, 14.6133762598] Unrelaxed Cell Energy: -838.192402074 Energy of Unrelaxed Cell With Vacancy: -838.192402074 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:13 -831.644024 0.6408 FIRE: 1 22:21:13 -831.694607 0.5590 FIRE: 2 22:21:13 -831.769720 0.4068 FIRE: 3 22:21:13 -831.832843 0.2058 FIRE: 4 22:21:13 -831.859251 0.1275 FIRE: 5 22:21:13 -831.853326 0.1893 FIRE: 6 22:21:13 -831.855962 0.1804 FIRE: 7 22:21:13 -831.860794 0.1629 FIRE: 8 22:21:13 -831.867017 0.1377 FIRE: 9 22:21:13 -831.873617 0.1059 FIRE: 10 22:21:13 -831.879553 0.0690 FIRE: 11 22:21:13 -831.883966 0.0422 FIRE: 12 22:21:13 -831.886396 0.0301 FIRE: 13 22:21:13 -831.886994 0.0512 FIRE: 14 22:21:13 -831.887060 0.0506 FIRE: 15 22:21:13 -831.887191 0.0495 FIRE: 16 22:21:13 -831.887380 0.0478 FIRE: 17 22:21:13 -831.887619 0.0456 FIRE: 18 22:21:13 -831.887900 0.0430 FIRE: 19 22:21:13 -831.888210 0.0399 FIRE: 20 22:21:13 -831.888540 0.0364 FIRE: 21 22:21:13 -831.888912 0.0322 FIRE: 22 22:21:13 -831.889318 0.0272 FIRE: 23 22:21:13 -831.889741 0.0215 FIRE: 24 22:21:13 -831.890165 0.0160 FIRE: 25 22:21:13 -831.890573 0.0172 FIRE: 26 22:21:13 -831.890965 0.0191 FIRE: 27 22:21:13 -831.891357 0.0201 FIRE: 28 22:21:13 -831.891773 0.0203 FIRE: 29 22:21:13 -831.892226 0.0182 FIRE: 30 22:21:13 -831.892682 0.0136 FIRE: 31 22:21:13 -831.893041 0.0066 FIRE: 32 22:21:13 -831.893161 0.0044 FIRE: 33 22:21:13 -831.893165 0.0043 FIRE: 34 22:21:13 -831.893173 0.0041 FIRE: 35 22:21:13 -831.893184 0.0038 FIRE: 36 22:21:13 -831.893198 0.0035 FIRE: 37 22:21:13 -831.893212 0.0031 FIRE: 38 22:21:13 -831.893226 0.0027 FIRE: 39 22:21:13 -831.893240 0.0024 FIRE: 40 22:21:13 -831.893254 0.0024 FIRE: 41 22:21:13 -831.893267 0.0024 FIRE: 42 22:21:13 -831.893280 0.0023 FIRE: 43 22:21:13 -831.893293 0.0024 FIRE: 44 22:21:13 -831.893305 0.0023 FIRE: 45 22:21:13 -831.893316 0.0019 FIRE: 46 22:21:13 -831.893321 0.0014 FIRE: 47 22:21:13 -831.893320 0.0017 FIRE: 48 22:21:13 -831.893321 0.0017 FIRE: 49 22:21:13 -831.893321 0.0016 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024400 Iterations: 399 Function evaluations: 717 Current VFE: 3.02440022823 Energy of Supercell: -838.192402074 Unrelaxed Cell Volume: 3120.6976899 Current Relaxed Cell Volume: 3118.7895114 Current Relaxation Volume: 1.90817849702 Current Cell: [[ 1.46103966e+01 0.00000000e+00 0.00000000e+00] [ 2.19687757e-07 1.46103969e+01 0.00000000e+00] [-9.63005206e-08 -2.77930652e-07 1.46103979e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:32 -831.893813 0.0020 FIRE: 1 22:21:32 -831.893814 0.0018 FIRE: 2 22:21:32 -831.893817 0.0013 FIRE: 3 22:21:32 -831.893819 0.0011 FIRE: 4 22:21:32 -831.893821 0.0010 FIRE: 5 22:21:32 -831.893822 0.0008 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024391 Iterations: 139 Function evaluations: 321 Current VFE: 3.02439071718 Energy of Supercell: -838.192402074 Unrelaxed Cell Volume: 3120.6976899 Current Relaxed Cell Volume: 3118.78465637 Current Relaxation Volume: 1.9130335296 Current Cell: [[ 1.46103898e+01 0.00000000e+00 0.00000000e+00] [ 2.17511801e-07 1.46103891e+01 0.00000000e+00] [-9.84366274e-08 -2.79309145e-07 1.46103898e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:21:41 -831.893822 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.024391 Iterations: 124 Function evaluations: 288 Step Time Energy fmax FIRE: 0 22:21:48 -831.893822 0.0008 FIRE: 1 22:21:48 -831.893823 0.0007 FIRE: 2 22:21:48 -831.893823 0.0005 FIRE: 3 22:21:48 -831.893823 0.0003 FIRE: 4 22:21:48 -831.893823 0.0004 FIRE: 5 22:21:48 -831.893823 0.0005 FIRE: 6 22:21:48 -831.893824 0.0004 FIRE: 7 22:21:48 -831.893824 0.0002 FIRE: 8 22:21:48 -831.893824 0.0001 FIRE: 9 22:21:49 -831.893824 0.0003 FIRE: 10 22:21:49 -831.893824 0.0003 FIRE: 11 22:21:49 -831.893824 0.0002 FIRE: 12 22:21:49 -831.893824 0.0002 FIRE: 13 22:21:49 -831.893824 0.0001 FIRE: 14 22:21:49 -831.893824 0.0001 FIRE: 15 22:21:49 -831.893824 0.0001 FIRE: 16 22:21:49 -831.893824 0.0001 FIRE: 17 22:21:49 -831.893824 0.0001 FIRE: 18 22:21:49 -831.893824 0.0001 FIRE: 19 22:21:49 -831.893824 0.0001 Optimization terminated successfully. Current function value: 3.024389 Iterations: 176 Function evaluations: 417 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 3.02438907843 Vacancy Formation Energy (unrelaxed): 3.2741890706 Unrelaxed Cell Volume: 3120.6976899 Relaxed Cell Volume: 3118.78465637 Relaxation Volume: 1.9130335296 Relaxed Cell Vector: [14.610387615653828, 2.2075915820091949e-07, 14.610386906407655, -1.0156756218672296e-07, -2.7259786688983525e-07, 14.610387522620435] Unrelaxed Cell Vector: [14.6133762598, 0.0, 14.6133762598, 0.0, 0.0, 14.6133762598] Relaxed Cell: [[ 1.46103876e+01 0.00000000e+00 0.00000000e+00] [ 2.20759158e-07 1.46103869e+01 0.00000000e+00] [-1.01567562e-07 -2.72597867e-07 1.46103875e+01]] Unrelaxed Cell: [[14.61337626 0. 0. ] [ 0. 14.61337626 0. ] [ 0. 0. 14.61337626]] Supercell Size: 5 Unrelaxed Cell: [[18.26672032 0. 0. ] [ 0. 18.26672032 0. ] [ 0. 0. 18.26672032]] Unrelaxed Cell Vector: [18.26672032475, 0.0, 18.26672032475, 0.0, 0.0, 18.26672032475] Unrelaxed Cell Energy: -1637.0945353 Energy of Unrelaxed Cell With Vacancy: -1637.0945353 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:01 -1630.546157 0.6408 FIRE: 1 22:22:01 -1630.596740 0.5590 FIRE: 2 22:22:01 -1630.671849 0.4069 FIRE: 3 22:22:01 -1630.734960 0.2058 FIRE: 4 22:22:01 -1630.761355 0.1276 FIRE: 5 22:22:01 -1630.755469 0.1893 FIRE: 6 22:22:01 -1630.758118 0.1803 FIRE: 7 22:22:01 -1630.762972 0.1628 FIRE: 8 22:22:01 -1630.769227 0.1376 FIRE: 9 22:22:01 -1630.775862 0.1058 FIRE: 10 22:22:01 -1630.781831 0.0689 FIRE: 11 22:22:01 -1630.786264 0.0423 FIRE: 12 22:22:01 -1630.788689 0.0301 FIRE: 13 22:22:01 -1630.789242 0.0514 FIRE: 14 22:22:01 -1630.789307 0.0509 FIRE: 15 22:22:02 -1630.789434 0.0497 FIRE: 16 22:22:02 -1630.789619 0.0481 FIRE: 17 22:22:02 -1630.789853 0.0459 FIRE: 18 22:22:02 -1630.790127 0.0432 FIRE: 19 22:22:02 -1630.790432 0.0401 FIRE: 20 22:22:02 -1630.790756 0.0366 FIRE: 21 22:22:02 -1630.791124 0.0324 FIRE: 22 22:22:02 -1630.791528 0.0274 FIRE: 23 22:22:02 -1630.791955 0.0216 FIRE: 24 22:22:02 -1630.792389 0.0157 FIRE: 25 22:22:02 -1630.792821 0.0167 FIRE: 26 22:22:02 -1630.793252 0.0186 FIRE: 27 22:22:02 -1630.793701 0.0196 FIRE: 28 22:22:02 -1630.794194 0.0199 FIRE: 29 22:22:02 -1630.794745 0.0180 FIRE: 30 22:22:02 -1630.795326 0.0136 FIRE: 31 22:22:02 -1630.795840 0.0073 FIRE: 32 22:22:02 -1630.796156 0.0066 FIRE: 33 22:22:02 -1630.796236 0.0088 FIRE: 34 22:22:02 -1630.796250 0.0084 FIRE: 35 22:22:02 -1630.796276 0.0078 FIRE: 36 22:22:02 -1630.796311 0.0069 FIRE: 37 22:22:02 -1630.796350 0.0057 FIRE: 38 22:22:02 -1630.796388 0.0044 FIRE: 39 22:22:02 -1630.796421 0.0031 FIRE: 40 22:22:02 -1630.796449 0.0032 FIRE: 41 22:22:02 -1630.796473 0.0033 FIRE: 42 22:22:02 -1630.796494 0.0041 FIRE: 43 22:22:02 -1630.796516 0.0047 FIRE: 44 22:22:02 -1630.796542 0.0045 FIRE: 45 22:22:02 -1630.796572 0.0036 FIRE: 46 22:22:02 -1630.796598 0.0024 FIRE: 47 22:22:02 -1630.796609 0.0015 FIRE: 48 22:22:02 -1630.796610 0.0015 FIRE: 49 22:22:02 -1630.796611 0.0014 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023481 Iterations: 207 Function evaluations: 431 Current VFE: 3.02348120206 Energy of Supercell: -1637.0945353 Unrelaxed Cell Volume: 6095.11267558 Current Relaxed Cell Volume: 6093.20438354 Current Relaxation Volume: 1.90829203565 Current Cell: [[1.82648127e+01 0.00000000e+00 0.00000000e+00] [5.11897230e-05 1.82648125e+01 0.00000000e+00] [3.73406542e-05 3.42673812e-05 1.82648161e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:26 -1630.796865 0.0018 FIRE: 1 22:22:26 -1630.796867 0.0017 FIRE: 2 22:22:26 -1630.796872 0.0014 FIRE: 3 22:22:27 -1630.796877 0.0013 FIRE: 4 22:22:27 -1630.796882 0.0012 FIRE: 5 22:22:27 -1630.796887 0.0010 FIRE: 6 22:22:27 -1630.796892 0.0007 Relaxation Completed. Steps: 6 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023454 Iterations: 277 Function evaluations: 529 Current VFE: 3.02345447861 Energy of Supercell: -1637.0945353 Unrelaxed Cell Volume: 6095.11267558 Current Relaxed Cell Volume: 6093.1982717 Current Relaxation Volume: 1.91440388129 Current Cell: [[ 1.82648075e+01 0.00000000e+00 0.00000000e+00] [ 7.50205876e-07 1.82648086e+01 0.00000000e+00] [ 9.45476394e-06 -5.49772553e-06 1.82648070e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:22:55 -1630.796892 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023454 Iterations: 177 Function evaluations: 372 Step Time Energy fmax FIRE: 0 22:23:15 -1630.796892 0.0007 FIRE: 1 22:23:15 -1630.796892 0.0006 FIRE: 2 22:23:15 -1630.796893 0.0005 FIRE: 3 22:23:15 -1630.796895 0.0004 FIRE: 4 22:23:15 -1630.796896 0.0005 FIRE: 5 22:23:15 -1630.796898 0.0005 FIRE: 6 22:23:15 -1630.796899 0.0004 FIRE: 7 22:23:15 -1630.796901 0.0003 FIRE: 8 22:23:15 -1630.796902 0.0002 FIRE: 9 22:23:15 -1630.796904 0.0002 FIRE: 10 22:23:15 -1630.796905 0.0002 FIRE: 11 22:23:15 -1630.796905 0.0001 FIRE: 12 22:23:15 -1630.796905 0.0001 FIRE: 13 22:23:15 -1630.796905 0.0001 FIRE: 14 22:23:15 -1630.796905 0.0001 FIRE: 15 22:23:15 -1630.796905 0.0000 FIRE: 16 22:23:15 -1630.796905 0.0000 FIRE: 17 22:23:15 -1630.796905 0.0001 FIRE: 18 22:23:15 -1630.796905 0.0001 FIRE: 19 22:23:16 -1630.796905 0.0001 Optimization terminated successfully. Current function value: 3.023441 Iterations: 202 Function evaluations: 450 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 3.0234410934 Vacancy Formation Energy (unrelaxed): 3.2741890706 Unrelaxed Cell Volume: 6095.11267558 Relaxed Cell Volume: 6093.1982717 Relaxation Volume: 1.91440388129 Relaxed Cell Vector: [18.26480404519766, 7.753233869417352e-07, 18.264803490544587, 9.374905065720464e-06, -5.58052783563212e-06, 18.264803332707466] Unrelaxed Cell Vector: [18.26672032475, 0.0, 18.26672032475, 0.0, 0.0, 18.26672032475] Relaxed Cell: [[ 1.82648040e+01 0.00000000e+00 0.00000000e+00] [ 7.75323387e-07 1.82648035e+01 0.00000000e+00] [ 9.37490507e-06 -5.58052784e-06 1.82648033e+01]] Unrelaxed Cell: [[18.26672032 0. 0. ] [ 0. 18.26672032 0. ] [ 0. 0. 18.26672032]] Supercell Size: 6 Unrelaxed Cell: [[21.92006439 0. 0. ] [ 0. 21.92006439 0. ] [ 0. 0. 21.92006439]] Unrelaxed Cell Vector: [21.920064389700002, 0.0, 21.920064389700002, 0.0, 0.0, 21.920064389700002] Unrelaxed Cell Energy: -2828.899357 Energy of Unrelaxed Cell With Vacancy: -2828.899357 ========== Loop: 0 Position Relaxation... Step Time Energy fmax FIRE: 0 22:23:39 -2822.350979 0.6408 FIRE: 1 22:23:39 -2822.401562 0.5590 FIRE: 2 22:23:39 -2822.476671 0.4069 FIRE: 3 22:23:39 -2822.539782 0.2058 FIRE: 4 22:23:39 -2822.566176 0.1276 FIRE: 5 22:23:39 -2822.560285 0.1893 FIRE: 6 22:23:39 -2822.562933 0.1803 FIRE: 7 22:23:39 -2822.567785 0.1628 FIRE: 8 22:23:39 -2822.574039 0.1376 FIRE: 9 22:23:39 -2822.580672 0.1058 FIRE: 10 22:23:39 -2822.586638 0.0689 FIRE: 11 22:23:39 -2822.591072 0.0423 FIRE: 12 22:23:39 -2822.593501 0.0301 FIRE: 13 22:23:39 -2822.594066 0.0514 FIRE: 14 22:23:39 -2822.594131 0.0509 FIRE: 15 22:23:39 -2822.594259 0.0497 FIRE: 16 22:23:39 -2822.594444 0.0481 FIRE: 17 22:23:39 -2822.594680 0.0459 FIRE: 18 22:23:39 -2822.594956 0.0432 FIRE: 19 22:23:39 -2822.595263 0.0401 FIRE: 20 22:23:39 -2822.595589 0.0366 FIRE: 21 22:23:39 -2822.595959 0.0324 FIRE: 22 22:23:40 -2822.596365 0.0274 FIRE: 23 22:23:40 -2822.596793 0.0216 FIRE: 24 22:23:40 -2822.597229 0.0157 FIRE: 25 22:23:40 -2822.597660 0.0168 FIRE: 26 22:23:40 -2822.598087 0.0187 FIRE: 27 22:23:40 -2822.598530 0.0197 FIRE: 28 22:23:40 -2822.599017 0.0199 FIRE: 29 22:23:40 -2822.599562 0.0180 FIRE: 30 22:23:40 -2822.600139 0.0136 FIRE: 31 22:23:40 -2822.600660 0.0069 FIRE: 32 22:23:40 -2822.600996 0.0052 FIRE: 33 22:23:40 -2822.601113 0.0090 FIRE: 34 22:23:40 -2822.601128 0.0086 FIRE: 35 22:23:40 -2822.601158 0.0080 FIRE: 36 22:23:40 -2822.601197 0.0071 FIRE: 37 22:23:40 -2822.601242 0.0059 FIRE: 38 22:23:40 -2822.601288 0.0046 FIRE: 39 22:23:40 -2822.601332 0.0032 FIRE: 40 22:23:40 -2822.601370 0.0034 FIRE: 41 22:23:40 -2822.601408 0.0035 FIRE: 42 22:23:40 -2822.601446 0.0042 FIRE: 43 22:23:40 -2822.601488 0.0047 FIRE: 44 22:23:40 -2822.601536 0.0045 FIRE: 45 22:23:40 -2822.601590 0.0036 FIRE: 46 22:23:40 -2822.601643 0.0024 FIRE: 47 22:23:40 -2822.601681 0.0018 FIRE: 48 22:23:40 -2822.601703 0.0042 FIRE: 49 22:23:40 -2822.601722 0.0054 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023276 Iterations: 416 Function evaluations: 730 Current VFE: 3.02327613707 Energy of Supercell: -2828.899357 Unrelaxed Cell Volume: 10532.3547034 Current Relaxed Cell Volume: 10530.4487776 Current Relaxation Volume: 1.90592577725 Current Cell: [[ 2.19187425e+01 0.00000000e+00 0.00000000e+00] [-8.55378353e-07 2.19187422e+01 0.00000000e+00] [ 8.67124095e-07 5.87310413e-07 2.19187416e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax FIRE: 0 22:24:35 -2822.601892 0.0048 FIRE: 1 22:24:35 -2822.601898 0.0042 FIRE: 2 22:24:35 -2822.601908 0.0030 FIRE: 3 22:24:35 -2822.601919 0.0016 FIRE: 4 22:24:35 -2822.601927 0.0018 FIRE: 5 22:24:35 -2822.601933 0.0018 FIRE: 6 22:24:35 -2822.601938 0.0016 FIRE: 7 22:24:36 -2822.601943 0.0014 FIRE: 8 22:24:36 -2822.601945 0.0007 Relaxation Completed. Steps: 8 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023223 Iterations: 143 Function evaluations: 328 Current VFE: 3.02322301903 Energy of Supercell: -2828.899357 Unrelaxed Cell Volume: 10532.3547034 Current Relaxed Cell Volume: 10530.4348486 Current Relaxation Volume: 1.91985475879 Current Cell: [[ 2.19187318e+01 0.00000000e+00 0.00000000e+00] [-8.73065741e-07 2.19187323e+01 0.00000000e+00] [ 8.57822960e-07 6.08395983e-07 2.19187332e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax FIRE: 0 22:25:01 -2822.601945 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 3.023223 Iterations: 118 Function evaluations: 282 Step Time Energy fmax FIRE: 0 22:25:24 -2822.601945 0.0007 FIRE: 1 22:25:24 -2822.601945 0.0006 FIRE: 2 22:25:24 -2822.601946 0.0005 FIRE: 3 22:25:24 -2822.601947 0.0003 FIRE: 4 22:25:24 -2822.601948 0.0003 FIRE: 5 22:25:24 -2822.601949 0.0003 FIRE: 6 22:25:24 -2822.601950 0.0002 FIRE: 7 22:25:24 -2822.601951 0.0003 FIRE: 8 22:25:24 -2822.601951 0.0003 FIRE: 9 22:25:24 -2822.601952 0.0003 FIRE: 10 22:25:24 -2822.601952 0.0003 FIRE: 11 22:25:24 -2822.601953 0.0003 FIRE: 12 22:25:24 -2822.601954 0.0001 FIRE: 13 22:25:24 -2822.601954 0.0001 FIRE: 14 22:25:24 -2822.601954 0.0001 FIRE: 15 22:25:24 -2822.601954 0.0001 FIRE: 16 22:25:24 -2822.601954 0.0001 FIRE: 17 22:25:24 -2822.601954 0.0000 FIRE: 18 22:25:24 -2822.601954 0.0000 FIRE: 19 22:25:24 -2822.601954 0.0001 Optimization terminated successfully. Current function value: 3.023214 Iterations: 165 Function evaluations: 411 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 3.02321416172 Vacancy Formation Energy (unrelaxed): 3.27418907061 Unrelaxed Cell Volume: 10532.3547034 Relaxed Cell Volume: 10530.4348486 Relaxation Volume: 1.91985475879 Relaxed Cell Vector: [21.918731755342577, -8.730404074454419e-07, 21.918732297713827, 8.578614170605649e-07, 6.084185070856904e-07, 21.91873324820489] Unrelaxed Cell Vector: [21.920064389700002, 0.0, 21.920064389700002, 0.0, 0.0, 21.920064389700002] Relaxed Cell: [[ 2.19187318e+01 0.00000000e+00 0.00000000e+00] [-8.73040407e-07 2.19187323e+01 0.00000000e+00] [ 8.57861417e-07 6.08418507e-07 2.19187332e+01]] Unrelaxed Cell: [[21.92006439 0. 0. ] [ 0. 21.92006439 0. ] [ 0. 0. 21.92006439]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [3.274189070604166, 3.274189070602233, 3.274189070605644] Formation Energy By Size: [3.0243890784271343, 3.0234410934012885, 3.023214161719352] Relaxation Volume By Size: [1.9130335296003977, 1.9144038812928557, 1.919854758791189] [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: [3.27418907 3.27418907] Fitting Results: (array([3.27418907e+00, 2.53521012e-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: [3.02438908 3.02344109] Fitting Results: (array([3.02244649, 0.12432591]), 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: [1.91303353 1.91440388] Fitting Results: (array([ 1.91584163, -0.17971825]), 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: [3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, -1.01201603e-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: [3.02344109 3.02321416] Fitting Results: (array([3.02290244, 0.06733138]), 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: [1.91440388 1.91985476] Fitting Results: (array([ 1.92734223, -1.61729332]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, -6.82939403e-11]), array([5.55466253e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([3.02264702, 0.10983231]), array([1.12677821e-08]), 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: [1.91303353 1.91440388 1.91985476] Fitting Results: (array([ 1.92089972, -0.54529063]), array([7.16858104e-06]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, -6.50024183e-09, 2.23294635e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([ 3.02327083, -0.17985728, 1.00570051]), 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: [1.91303353 1.91440388 1.91985476] Fitting Results: (array([ 1.9366341 , -7.85214208, 25.36682132]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, -3.46311080e-09, 4.31629912e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([ 3.02316354, -0.04306742, 1.94402531]), 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: [1.91303353 1.91440388 1.91985476] Fitting Results: (array([ 1.93392802, -4.40188635, 49.03422257]), 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: [3.27418907 3.27418907 3.27418907] Fitting Results: (array([ 3.27418907e+00, -2.46546620e-09, 1.15088760e-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: [3.02438908 3.02344109 3.02321416] Fitting Results: (array([3.02309442e+00, 1.86566476e-03, 5.18350223e+00]), 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: [1.91303353 1.91440388 1.91985476] Fitting Results: (array([ 1.93218459, -3.26853744, 130.74366943]), 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([3.2741890706002033, 3.2741890706103294]) list([3.274189070604657]) list([3.27418907061851]) list([3.274189070616128]) list([3.274189070614591])] Formation Energy Fits By Size: [list([3.022446486161056, 3.0229024423760333]) list([3.0226470207267577]) list([3.0232708308411143]) list([3.0231635446762257]) list([3.0230944239402326])] Relaxation Volume Fits By Size: [list([1.9158416273308432, 1.927342227882307]) list([1.9208997181324319]) list([1.9366341038245478]) list([1.9339280209013219]) list([1.932184586009237])] [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" 3.2741890706103294 "source-unit" "eV" "source-std-uncert-value" 8.85730923983297e-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" 3.65334406495 "source-unit" "angstrom" } "host-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "host-c" { "source-value" 3.65334406495 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2741890706030374 "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" 3.65334406495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.65334406495 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.0229024423760333 "source-unit" "eV" "source-std-uncert-value" 0.0003684949295874271 } "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" 3.65334406495 "source-unit" "angstrom" } "host-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "host-c" { "source-value" 3.65334406495 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" 3.2741890706030374 "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" 3.65334406495 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.65334406495 "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" [ "Cu" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 1.927342227882307 "source-unit" "angstrom^3" "source-std-uncert-value" 0.009291875942246742 } "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" 3.65334406495 "source-unit" "angstrom" } "host-b" { "source-value" 3.65334406495 "source-unit" "angstrom" } "host-c" { "source-value" 3.65334406495 "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" [ "Cu" ] } } ]