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_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 [3.884858903288844] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.53943561 0. 0. ] [ 0. 15.53943561 0. ] [ 0. 0. 15.53943561]] Unrelaxed Cell Vector: [15.539435613155376, 0.0, 15.539435613155376, 0.0, 0.0, 15.539435613155376] Unrelaxed Cell Energy: -1001.0670701935434 Energy of Unrelaxed Cell With Vacancy: -1001.0670701935434 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:44 -995.647206* 0.4485 FIRE: 1 13:53:44 -995.671444* 0.4237 FIRE: 2 13:53:44 -995.714796* 0.3749 FIRE: 3 13:53:44 -995.768088* 0.3039 FIRE: 4 13:53:44 -995.820050* 0.2134 FIRE: 5 13:53:44 -995.859900* 0.1080 FIRE: 6 13:53:44 -995.879285* 0.0818 FIRE: 7 13:53:44 -995.881343* 0.0872 FIRE: 8 13:53:44 -995.881926* 0.0854 FIRE: 9 13:53:44 -995.883052* 0.0818 FIRE: 10 13:53:44 -995.884639* 0.0765 FIRE: 11 13:53:44 -995.886578* 0.0697 FIRE: 12 13:53:44 -995.888734* 0.0614 FIRE: 13 13:53:44 -995.890962* 0.0520 FIRE: 14 13:53:44 -995.893118* 0.0416 FIRE: 15 13:53:44 -995.895261* 0.0296 FIRE: 16 13:53:44 -995.897172* 0.0209 FIRE: 17 13:53:44 -995.898600* 0.0146 FIRE: 18 13:53:44 -995.899350* 0.0153 FIRE: 19 13:53:44 -995.899433* 0.0284 FIRE: 20 13:53:44 -995.899466* 0.0281 FIRE: 21 13:53:44 -995.899531* 0.0275 FIRE: 22 13:53:44 -995.899625* 0.0267 FIRE: 23 13:53:44 -995.899743* 0.0256 FIRE: 24 13:53:44 -995.899879* 0.0242 FIRE: 25 13:53:44 -995.900027* 0.0226 FIRE: 26 13:53:44 -995.900180* 0.0207 FIRE: 27 13:53:44 -995.900347* 0.0184 FIRE: 28 13:53:44 -995.900518* 0.0156 FIRE: 29 13:53:44 -995.900681* 0.0123 FIRE: 30 13:53:44 -995.900817* 0.0084 FIRE: 31 13:53:44 -995.900913* 0.0056 FIRE: 32 13:53:44 -995.900963* 0.0072 FIRE: 33 13:53:44 -995.900982* 0.0084 FIRE: 34 13:53:44 -995.900986* 0.0083 FIRE: 35 13:53:44 -995.900995* 0.0081 FIRE: 36 13:53:44 -995.901008* 0.0078 FIRE: 37 13:53:44 -995.901023* 0.0074 FIRE: 38 13:53:44 -995.901042* 0.0069 FIRE: 39 13:53:44 -995.901062* 0.0063 FIRE: 40 13:53:45 -995.901082* 0.0058 FIRE: 41 13:53:45 -995.901104* 0.0051 FIRE: 42 13:53:45 -995.901127* 0.0043 FIRE: 43 13:53:45 -995.901148* 0.0034 FIRE: 44 13:53:45 -995.901166* 0.0023 FIRE: 45 13:53:45 -995.901179* 0.0020 FIRE: 46 13:53:45 -995.901186* 0.0028 FIRE: 47 13:53:45 -995.901189* 0.0034 FIRE: 48 13:53:45 -995.901190* 0.0034 FIRE: 49 13:53:45 -995.901191* 0.0033 FIRE: 50 13:53:45 -995.901193* 0.0032 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243820 Iterations: 461 Function evaluations: 812 Current VFE: 1.2438201730966512 Energy of Supercell: -1001.0670701935434 Unrelaxed Cell Volume: 3752.3705948034235 Current Relaxed Cell Volume: 3744.2976246941666 Current Relaxation Volume: 8.072970109256858 Current Cell: [[ 1.55282836e+01 0.00000000e+00 0.00000000e+00] [-2.49220025e-05 1.55282836e+01 0.00000000e+00] [-2.29953218e-05 1.69953819e-05 1.55282837e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:51 -995.912832* 0.0071 FIRE: 1 13:53:51 -995.912840* 0.0066 FIRE: 2 13:53:51 -995.912855* 0.0057 FIRE: 3 13:53:51 -995.912871* 0.0045 FIRE: 4 13:53:51 -995.912885* 0.0030 FIRE: 5 13:53:51 -995.912894* 0.0014 FIRE: 6 13:53:51 -995.912899* 0.0017 FIRE: 7 13:53:51 -995.912900* 0.0019 FIRE: 8 13:53:51 -995.912900* 0.0019 FIRE: 9 13:53:51 -995.912901* 0.0018 FIRE: 10 13:53:51 -995.912902* 0.0017 FIRE: 11 13:53:51 -995.912904* 0.0015 FIRE: 12 13:53:51 -995.912905* 0.0014 FIRE: 13 13:53:51 -995.912907* 0.0012 FIRE: 14 13:53:51 -995.912908* 0.0010 Relaxation Completed. Steps: 14 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243744 Iterations: 162 Function evaluations: 349 Current VFE: 1.243743916487574 Energy of Supercell: -1001.0670701935434 Unrelaxed Cell Volume: 3752.3705948034235 Current Relaxed Cell Volume: 3744.2772029355438 Current Relaxation Volume: 8.093391867879745 Current Cell: [[ 1.55282555e+01 0.00000000e+00 0.00000000e+00] [-2.47379693e-05 1.55282547e+01 0.00000000e+00] [-2.30602753e-05 1.74260642e-05 1.55282559e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:54 -995.912908* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.243744 Iterations: 227 Function evaluations: 444 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:57 -995.912908* 0.0010 FIRE: 1 13:53:57 -995.912908* 0.0009 FIRE: 2 13:53:57 -995.912909* 0.0008 FIRE: 3 13:53:57 -995.912910* 0.0006 FIRE: 4 13:53:57 -995.912911* 0.0004 FIRE: 5 13:53:57 -995.912912* 0.0004 FIRE: 6 13:53:57 -995.912912* 0.0004 FIRE: 7 13:53:57 -995.912913* 0.0005 FIRE: 8 13:53:57 -995.912913* 0.0005 FIRE: 9 13:53:57 -995.912913* 0.0004 FIRE: 10 13:53:57 -995.912913* 0.0002 FIRE: 11 13:53:57 -995.912913* 0.0002 FIRE: 12 13:53:57 -995.912913* 0.0002 FIRE: 13 13:53:57 -995.912913* 0.0002 FIRE: 14 13:53:57 -995.912913* 0.0001 FIRE: 15 13:53:57 -995.912913* 0.0001 FIRE: 16 13:53:57 -995.912913* 0.0001 FIRE: 17 13:53:57 -995.912913* 0.0001 FIRE: 18 13:53:57 -995.912914* 0.0000 FIRE: 19 13:53:57 -995.912914* 0.0001 FIRE: 20 13:53:57 -995.912914* 0.0001 Optimization terminated successfully. Current function value: 1.243738 Iterations: 316 Function evaluations: 632 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.243738440615175 Vacancy Formation Energy (unrelaxed): 1.5094459570458412 Unrelaxed Cell Volume: 3752.3705948034235 Relaxed Cell Volume: 3744.2772029355438 Relaxation Volume: 8.093391867879745 Relaxed Cell Vector: [15.528254828456355, 2.5181395968554727e-07, 15.528254120510457, 5.584738477163605e-07, -4.4116693030378615e-07, 15.528252956142815] Unrelaxed Cell Vector: [15.539435613155376, 0.0, 15.539435613155376, 0.0, 0.0, 15.539435613155376] Relaxed Cell: [[ 1.55282548e+01 0.00000000e+00 0.00000000e+00] [ 2.51813960e-07 1.55282541e+01 0.00000000e+00] [ 5.58473848e-07 -4.41166930e-07 1.55282530e+01]] Unrelaxed Cell: [[15.53943561 0. 0. ] [ 0. 15.53943561 0. ] [ 0. 0. 15.53943561]] Supercell Size: 5 Unrelaxed Cell: [[19.42429452 0. 0. ] [ 0. 19.42429452 0. ] [ 0. 0. 19.42429452]] Unrelaxed Cell Vector: [19.42429451644422, 0.0, 19.42429451644422, 0.0, 0.0, 19.42429451644422] Unrelaxed Cell Energy: -1955.2091214722384 Energy of Unrelaxed Cell With Vacancy: -1955.2091214722384 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:01 -1949.789257* 0.4485 FIRE: 1 13:54:01 -1949.813498* 0.4237 FIRE: 2 13:54:01 -1949.856861* 0.3749 FIRE: 3 13:54:01 -1949.910187* 0.3039 FIRE: 4 13:54:01 -1949.962229* 0.2135 FIRE: 5 13:54:01 -1950.002239* 0.1082 FIRE: 6 13:54:01 -1950.021916* 0.0824 FIRE: 7 13:54:01 -1950.024433* 0.0869 FIRE: 8 13:54:01 -1950.025035* 0.0851 FIRE: 9 13:54:01 -1950.026198* 0.0815 FIRE: 10 13:54:01 -1950.027842* 0.0762 FIRE: 11 13:54:01 -1950.029856* 0.0693 FIRE: 12 13:54:01 -1950.032106* 0.0610 FIRE: 13 13:54:01 -1950.034446* 0.0516 FIRE: 14 13:54:01 -1950.036733* 0.0412 FIRE: 15 13:54:01 -1950.039044* 0.0309 FIRE: 16 13:54:01 -1950.041170* 0.0223 FIRE: 17 13:54:01 -1950.042876* 0.0173 FIRE: 18 13:54:01 -1950.043980* 0.0156 FIRE: 19 13:54:01 -1950.044483* 0.0289 FIRE: 20 13:54:01 -1950.044588* 0.0388 FIRE: 21 13:54:01 -1950.044652* 0.0384 FIRE: 22 13:54:01 -1950.044778* 0.0375 FIRE: 23 13:54:01 -1950.044958* 0.0361 FIRE: 24 13:54:01 -1950.045183* 0.0343 FIRE: 25 13:54:01 -1950.045440* 0.0321 FIRE: 26 13:54:01 -1950.045715* 0.0294 FIRE: 27 13:54:01 -1950.045995* 0.0264 FIRE: 28 13:54:01 -1950.046293* 0.0227 FIRE: 29 13:54:01 -1950.046589* 0.0182 FIRE: 30 13:54:01 -1950.046854* 0.0129 FIRE: 31 13:54:01 -1950.047061* 0.0068 FIRE: 32 13:54:01 -1950.047190* 0.0077 FIRE: 33 13:54:01 -1950.047251* 0.0096 FIRE: 34 13:54:01 -1950.047280* 0.0105 FIRE: 35 13:54:01 -1950.047290* 0.0103 FIRE: 36 13:54:01 -1950.047311* 0.0100 FIRE: 37 13:54:01 -1950.047340* 0.0096 FIRE: 38 13:54:01 -1950.047377* 0.0091 FIRE: 39 13:54:01 -1950.047418* 0.0084 FIRE: 40 13:54:01 -1950.047463* 0.0077 FIRE: 41 13:54:01 -1950.047508* 0.0068 FIRE: 42 13:54:01 -1950.047556* 0.0058 FIRE: 43 13:54:01 -1950.047603* 0.0046 FIRE: 44 13:54:01 -1950.047644* 0.0032 FIRE: 45 13:54:01 -1950.047677* 0.0027 FIRE: 46 13:54:01 -1950.047698* 0.0028 FIRE: 47 13:54:01 -1950.047709* 0.0045 FIRE: 48 13:54:01 -1950.047716* 0.0057 FIRE: 49 13:54:01 -1950.047728* 0.0063 FIRE: 50 13:54:01 -1950.047748* 0.0061 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.244994 Iterations: 311 Function evaluations: 601 Current VFE: 1.2449936668936061 Energy of Supercell: -1955.2091214722384 Unrelaxed Cell Volume: 7328.8488179754295 Current Relaxed Cell Volume: 7320.784810886268 Current Relaxation Volume: 8.06400708916135 Current Cell: [[1.94171680e+01 0.00000000e+00 0.00000000e+00] [4.17809914e-05 1.94171673e+01 0.00000000e+00] [2.25015913e-05 6.52303128e-05 1.94171676e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:08 -1950.053710* 0.0081 FIRE: 1 13:54:08 -1950.053722* 0.0075 FIRE: 2 13:54:08 -1950.053744* 0.0064 FIRE: 3 13:54:08 -1950.053768* 0.0048 FIRE: 4 13:54:08 -1950.053788* 0.0029 FIRE: 5 13:54:08 -1950.053797* 0.0009 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.244906 Iterations: 214 Function evaluations: 447 Current VFE: 1.2449062199959826 Energy of Supercell: -1955.2091214722384 Unrelaxed Cell Volume: 7328.8488179754295 Current Relaxed Cell Volume: 7320.767830941189 Current Relaxation Volume: 8.080987034240934 Current Cell: [[1.94171514e+01 0.00000000e+00 0.00000000e+00] [5.08126343e-05 1.94171531e+01 0.00000000e+00] [2.96008278e-05 1.22712651e-05 1.94171534e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:13 -1950.053797* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.244906 Iterations: 262 Function evaluations: 503 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:19 -1950.053797* 0.0009 FIRE: 1 13:54:19 -1950.053798* 0.0008 FIRE: 2 13:54:19 -1950.053799* 0.0008 FIRE: 3 13:54:19 -1950.053800* 0.0007 FIRE: 4 13:54:19 -1950.053801* 0.0006 FIRE: 5 13:54:19 -1950.053803* 0.0006 FIRE: 6 13:54:19 -1950.053805* 0.0006 FIRE: 7 13:54:19 -1950.053806* 0.0006 FIRE: 8 13:54:19 -1950.053807* 0.0005 FIRE: 9 13:54:19 -1950.053809* 0.0004 FIRE: 10 13:54:19 -1950.053809* 0.0003 FIRE: 11 13:54:19 -1950.053810* 0.0003 FIRE: 12 13:54:19 -1950.053810* 0.0002 FIRE: 13 13:54:19 -1950.053810* 0.0002 FIRE: 14 13:54:19 -1950.053810* 0.0002 FIRE: 15 13:54:19 -1950.053810* 0.0002 FIRE: 16 13:54:19 -1950.053810* 0.0002 FIRE: 17 13:54:19 -1950.053810* 0.0001 FIRE: 18 13:54:19 -1950.053810* 0.0001 FIRE: 19 13:54:19 -1950.053810* 0.0001 FIRE: 20 13:54:19 -1950.053810* 0.0001 Optimization terminated successfully. Current function value: 1.244893 Iterations: 333 Function evaluations: 652 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.2448932006630002 Vacancy Formation Energy (unrelaxed): 1.5094459570536856 Unrelaxed Cell Volume: 7328.8488179754295 Relaxed Cell Volume: 7320.767830941189 Relaxation Volume: 8.080987034240934 Relaxed Cell Vector: [19.417148650823094, 1.4214402144319532e-06, 19.417148262385957, 4.525429165623133e-06, 2.0774513241429494e-05, 19.417148278541006] Unrelaxed Cell Vector: [19.42429451644422, 0.0, 19.42429451644422, 0.0, 0.0, 19.42429451644422] Relaxed Cell: [[1.94171487e+01 0.00000000e+00 0.00000000e+00] [1.42144021e-06 1.94171483e+01 0.00000000e+00] [4.52542917e-06 2.07745132e-05 1.94171483e+01]] Unrelaxed Cell: [[19.42429452 0. 0. ] [ 0. 19.42429452 0. ] [ 0. 0. 19.42429452]] Supercell Size: 6 Unrelaxed Cell: [[23.30915342 0. 0. ] [ 0. 23.30915342 0. ] [ 0. 0. 23.30915342]] Unrelaxed Cell Vector: [23.309153419733065, 0.0, 23.309153419733065, 0.0, 0.0, 23.309153419733065] Unrelaxed Cell Energy: -3378.601361905095 Energy of Unrelaxed Cell With Vacancy: -3378.601361905095 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:26 -3373.181498* 0.4485 FIRE: 1 13:54:26 -3373.205738* 0.4237 FIRE: 2 13:54:26 -3373.249102* 0.3749 FIRE: 3 13:54:26 -3373.302430* 0.3039 FIRE: 4 13:54:26 -3373.354477* 0.2135 FIRE: 5 13:54:26 -3373.394500* 0.1082 FIRE: 6 13:54:26 -3373.414209* 0.0824 FIRE: 7 13:54:26 -3373.416790* 0.0869 FIRE: 8 13:54:26 -3373.417397* 0.0851 FIRE: 9 13:54:26 -3373.418569* 0.0814 FIRE: 10 13:54:26 -3373.420226* 0.0761 FIRE: 11 13:54:26 -3373.422257* 0.0693 FIRE: 12 13:54:26 -3373.424529* 0.0610 FIRE: 13 13:54:26 -3373.426897* 0.0515 FIRE: 14 13:54:26 -3373.429217* 0.0411 FIRE: 15 13:54:26 -3373.431572* 0.0310 FIRE: 16 13:54:26 -3373.433758* 0.0225 FIRE: 17 13:54:26 -3373.435545* 0.0178 FIRE: 18 13:54:26 -3373.436759* 0.0156 FIRE: 19 13:54:26 -3373.437409* 0.0289 FIRE: 20 13:54:26 -3373.437699* 0.0390 FIRE: 21 13:54:26 -3373.437768* 0.0386 FIRE: 22 13:54:26 -3373.437902* 0.0376 FIRE: 23 13:54:26 -3373.438095* 0.0363 FIRE: 24 13:54:26 -3373.438336* 0.0345 FIRE: 25 13:54:26 -3373.438613* 0.0322 FIRE: 26 13:54:26 -3373.438913* 0.0296 FIRE: 27 13:54:26 -3373.439220* 0.0266 FIRE: 28 13:54:26 -3373.439553* 0.0229 FIRE: 29 13:54:26 -3373.439892* 0.0185 FIRE: 30 13:54:26 -3373.440212* 0.0132 FIRE: 31 13:54:26 -3373.440487* 0.0072 FIRE: 32 13:54:26 -3373.440700* 0.0080 FIRE: 33 13:54:26 -3373.440861* 0.0101 FIRE: 34 13:54:26 -3373.441003* 0.0110 FIRE: 35 13:54:26 -3373.441168* 0.0133 FIRE: 36 13:54:26 -3373.441379* 0.0146 FIRE: 37 13:54:26 -3373.441620* 0.0133 FIRE: 38 13:54:26 -3373.441819* 0.0094 FIRE: 39 13:54:26 -3373.441882* 0.0048 FIRE: 40 13:54:26 -3373.441890* 0.0046 FIRE: 41 13:54:26 -3373.441904* 0.0042 FIRE: 42 13:54:26 -3373.441923* 0.0036 FIRE: 43 13:54:26 -3373.441943* 0.0031 FIRE: 44 13:54:26 -3373.441963* 0.0029 FIRE: 45 13:54:26 -3373.441979* 0.0027 FIRE: 46 13:54:26 -3373.441990* 0.0024 FIRE: 47 13:54:26 -3373.441997* 0.0019 FIRE: 48 13:54:26 -3373.442000* 0.0013 FIRE: 49 13:54:26 -3373.442000* 0.0012 FIRE: 50 13:54:26 -3373.442001* 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: 1.245474 Iterations: 364 Function evaluations: 672 Current VFE: 1.2454737500784177 Energy of Supercell: -3378.601361905095 Unrelaxed Cell Volume: 12664.250757461552 Current Relaxed Cell Volume: 12656.169483195205 Current Relaxation Volume: 8.081274266347464 Current Cell: [[2.33041930e+01 0.00000000e+00 0.00000000e+00] [2.41400719e-05 2.33041949e+01 0.00000000e+00] [1.91567145e-05 3.16342182e-05 2.33041952e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:35 -3373.445470* 0.0012 FIRE: 1 13:54:35 -3373.445472* 0.0011 FIRE: 2 13:54:35 -3373.445474* 0.0009 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.245469 Iterations: 210 Function evaluations: 432 Current VFE: 1.2454692338596942 Energy of Supercell: -3378.601361905095 Unrelaxed Cell Volume: 12664.250757461552 Current Relaxed Cell Volume: 12656.169263802361 Current Relaxation Volume: 8.081493659190528 Current Cell: [[ 2.33041930e+01 0.00000000e+00 0.00000000e+00] [-5.48798690e-07 2.33041945e+01 0.00000000e+00] [ 1.77002988e-06 1.29419578e-06 2.33041951e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:41 -3373.445474* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.245469 Iterations: 121 Function evaluations: 287 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:54:46 -3373.445474* 0.0009 FIRE: 1 13:54:46 -3373.445475* 0.0009 FIRE: 2 13:54:46 -3373.445477* 0.0007 FIRE: 3 13:54:46 -3373.445479* 0.0006 FIRE: 4 13:54:46 -3373.445482* 0.0005 FIRE: 5 13:54:46 -3373.445483* 0.0005 FIRE: 6 13:54:46 -3373.445485* 0.0005 FIRE: 7 13:54:46 -3373.445486* 0.0005 FIRE: 8 13:54:46 -3373.445488* 0.0005 FIRE: 9 13:54:46 -3373.445489* 0.0004 FIRE: 10 13:54:46 -3373.445490* 0.0003 FIRE: 11 13:54:46 -3373.445491* 0.0003 FIRE: 12 13:54:46 -3373.445491* 0.0004 FIRE: 13 13:54:46 -3373.445491* 0.0004 FIRE: 14 13:54:46 -3373.445491* 0.0003 FIRE: 15 13:54:46 -3373.445491* 0.0003 FIRE: 16 13:54:46 -3373.445491* 0.0002 FIRE: 17 13:54:46 -3373.445492* 0.0002 FIRE: 18 13:54:46 -3373.445492* 0.0001 FIRE: 19 13:54:46 -3373.445492* 0.0001 FIRE: 20 13:54:46 -3373.445492* 0.0002 Optimization terminated successfully. Current function value: 1.245452 Iterations: 169 Function evaluations: 405 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.245451913499437 Vacancy Formation Energy (unrelaxed): 1.5094459570427716 Unrelaxed Cell Volume: 12664.250757461552 Relaxed Cell Volume: 12656.169263802361 Relaxation Volume: 8.081493659190528 Relaxed Cell Vector: [23.30419435756857, -5.391161654976087e-07, 23.30419446763811, 1.8407050639156878e-06, 1.3107582308767919e-06, 23.304194345145905] Unrelaxed Cell Vector: [23.309153419733065, 0.0, 23.309153419733065, 0.0, 0.0, 23.309153419733065] Relaxed Cell: [[ 2.33041944e+01 0.00000000e+00 0.00000000e+00] [-5.39116165e-07 2.33041945e+01 0.00000000e+00] [ 1.84070506e-06 1.31075823e-06 2.33041943e+01]] Unrelaxed Cell: [[23.30915342 0. 0. ] [ 0. 23.30915342 0. ] [ 0. 0. 23.30915342]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.5094459570458412, 1.5094459570536856, 1.5094459570427716] Formation Energy By Size: [1.243738440615175, 1.2448932006630002, 1.245451913499437] Relaxation Volume By Size: [8.093391867879745, 8.080987034240934, 8.081493659190528] [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: [1.50944596 1.50944596] Fitting Results: (array([ 1.50944596e+00, -1.02878636e-09]), 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: [1.24373844 1.2448932 ] Fitting Results: (array([ 1.24610475, -0.15144394]), 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: [8.09339187 8.08098703] Fitting Results: (array([8.06797213, 1.62686343]), 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: [1.50944596 1.50944596] Fitting Results: (array([1.50944596e+00, 3.23813453e-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: [1.2448932 1.24545191] Fitting Results: (array([ 1.24621938, -0.16577194]), 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: [8.08098703 8.08149366] Fitting Results: (array([ 8.08218957, -0.15031729]), 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: [1.50944596 1.50944596 1.50944596] Fitting Results: (array([1.50944596e+00, 5.62598624e-11]), array([6.31576123e-23]), 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: [1.24373844 1.2448932 1.24545191] Fitting Results: (array([ 1.24615517, -0.15508752]), array([7.12103741e-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: [8.09339187 8.08098703 8.08149366] Fitting Results: (array([8.07422512, 1.17493004]), array([1.09555787e-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: [1.50944596 1.50944596 1.50944596] Fitting Results: (array([ 1.50944596e+00, 2.17446107e-08, -7.52943350e-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: [1.24373844 1.2448932 1.24545191] Fitting Results: (array([ 1.24631199, -0.22791333, 0.25282562]), 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: [8.09339187 8.08098703 8.08149366] Fitting Results: (array([ 8.09367652, -7.858056 , 31.35935422]), 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: [1.50944596 1.50944596 1.50944596] Fitting Results: (array([ 1.50944596e+00, 1.15034888e-08, -1.45544415e-07]), 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: [1.24373844 1.2448932 1.24545191] Fitting Results: (array([ 1.24628502, -0.19352538, 0.48871349]), 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: [8.09339187 8.08098703 8.08149366] Fitting Results: (array([ 8.09033116, -3.59272886, 60.61782573]), 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: [1.50944596 1.50944596 1.50944596] Fitting Results: (array([ 1.50944596e+00, 8.13945859e-09, -3.88076122e-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: [1.24373844 1.2448932 1.24545191] Fitting Results: (array([ 1.24626764, -0.18222953, 1.30309387]), 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: [8.09339187 8.08098703 8.08149366] Fitting Results: (array([ 8.08817587, -2.19164319, 161.62990976]), 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: [[0, 3], [0, 3], [0, 3, 4], [0, 3, 5], [0, 3, 6]] Unrelaxed Formation Energy Fits By Size: [[1.509445957061915, 1.5094459570277803], [1.5094459570469023], [1.5094459570002], [1.5094459570082324], [1.5094459570134062]] Formation Energy Fits By Size: [[1.2461047521885866, 1.2462193761868507], [1.2461551650856058], [1.2463119863046528], [1.2462850153614484], [1.246267638922961]] Relaxation Volume Fits By Size: [[8.067972126816603, 8.082189572582827], [8.074225116069682], [8.093676515519777], [8.090331160898712], [8.088175865537023]] [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" 1.5094459570277803 "source-unit" "eV" "source-std-uncert-value" 1.7320360257166743e-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" 3.884858903288844 "source-unit" "angstrom" } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-c" { "source-value" 3.884858903288844 "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" 3.91041824294346 "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" 3.884858903288844 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.884858903288844 "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" 1.2462193761868507 "source-unit" "eV" "source-std-uncert-value" 9.421586277663012e-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" 3.884858903288844 "source-unit" "angstrom" } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-c" { "source-value" 3.884858903288844 "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" 3.91041824294346 "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" 3.884858903288844 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.884858903288844 "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" 8.082189572582827 "source-unit" "angstrom^3" "source-std-uncert-value" 0.011489520714218751 } "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" 3.884858903288844 "source-unit" "angstrom" } "host-b" { "source-value" 3.884858903288844 "source-unit" "angstrom" } "host-c" { "source-value" 3.884858903288844 "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" ] } } ]