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: Ag fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.9882649481296544] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[15.95305979 0. 0. ] [ 0. 15.95305979 0. ] [ 0. 0. 15.95305979]] Unrelaxed Cell Vector: [15.953059792518617, 0.0, 15.953059792518617, 0.0, 0.0, 15.953059792518617] Unrelaxed Cell Energy: -3515.9281864345558 Energy of Unrelaxed Cell With Vacancy: -3515.9281864345558 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 18:56:59 -3488.459997* 1.5143 FIRE: 1 18:56:59 -3488.611899* 0.3465 FIRE: 2 18:56:59 -3488.621093* 0.2665 FIRE: 3 18:56:59 -3488.631237* 0.1405 FIRE: 4 18:56:59 -3488.635838* 0.1708 FIRE: 5 18:57:00 -3488.636985* 0.1329 FIRE: 6 18:57:00 -3488.637773* 0.1206 FIRE: 7 18:57:00 -3488.639080* 0.0971 FIRE: 8 18:57:00 -3488.640465* 0.0753 FIRE: 9 18:57:00 -3488.641479* 0.0514 FIRE: 10 18:57:01 -3488.641847* 0.0263 FIRE: 11 18:57:01 -3488.641857* 0.0259 FIRE: 12 18:57:01 -3488.641876* 0.0255 FIRE: 13 18:57:02 -3488.641904* 0.0255 FIRE: 14 18:57:03 -3488.641939* 0.0254 FIRE: 15 18:57:03 -3488.641980* 0.0252 FIRE: 16 18:57:03 -3488.642026* 0.0250 FIRE: 17 18:57:03 -3488.642075* 0.0247 FIRE: 18 18:57:03 -3488.642132* 0.0243 FIRE: 19 18:57:03 -3488.642195* 0.0236 FIRE: 20 18:57:03 -3488.642263* 0.0225 FIRE: 21 18:57:03 -3488.642336* 0.0209 FIRE: 22 18:57:03 -3488.642412* 0.0187 FIRE: 23 18:57:03 -3488.642489* 0.0156 FIRE: 24 18:57:03 -3488.642565* 0.0146 FIRE: 25 18:57:03 -3488.642631* 0.0125 FIRE: 26 18:57:04 -3488.642677* 0.0080 FIRE: 27 18:57:04 -3488.642691* 0.0052 FIRE: 28 18:57:04 -3488.642691* 0.0052 FIRE: 29 18:57:04 -3488.642693* 0.0050 FIRE: 30 18:57:04 -3488.642694* 0.0048 FIRE: 31 18:57:04 -3488.642696* 0.0045 FIRE: 32 18:57:04 -3488.642698* 0.0042 FIRE: 33 18:57:05 -3488.642700* 0.0038 FIRE: 34 18:57:05 -3488.642701* 0.0034 FIRE: 35 18:57:05 -3488.642703* 0.0028 FIRE: 36 18:57:05 -3488.642704* 0.0021 FIRE: 37 18:57:05 -3488.642705* 0.0019 FIRE: 38 18:57:05 -3488.642706* 0.0015 FIRE: 39 18:57:06 -3488.642706* 0.0015 FIRE: 40 18:57:06 -3488.642706* 0.0015 FIRE: 41 18:57:06 -3488.642706* 0.0014 FIRE: 42 18:57:06 -3488.642707* 0.0013 FIRE: 43 18:57:07 -3488.642707* 0.0012 FIRE: 44 18:57:07 -3488.642707* 0.0010 FIRE: 45 18:57:07 -3488.642707* 0.0009 Relaxation Completed. Steps: 45 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.551073 Iterations: 297 Function evaluations: 551 Current VFE: 13.551073295053357 Energy of Supercell: -3515.9281864345558 Unrelaxed Cell Volume: 4060.055579614803 Current Relaxed Cell Volume: 4059.454264690726 Current Relaxation Volume: 0.6013149240766325 Current Cell: [[ 1.59522721e+01 0.00000000e+00 0.00000000e+00] [-3.10011726e-07 1.59522721e+01 0.00000000e+00] [-7.17937216e-08 -1.72595376e-07 1.59522723e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:04 -3488.643019* 0.0015 FIRE: 1 19:00:04 -3488.643019* 0.0007 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.551073 Iterations: 119 Function evaluations: 286 Current VFE: 13.551072881982236 Energy of Supercell: -3515.9281864345558 Unrelaxed Cell Volume: 4060.055579614803 Current Relaxed Cell Volume: 4059.453922990492 Current Relaxation Volume: 0.6016566243106354 Current Cell: [[ 1.59522719e+01 0.00000000e+00 0.00000000e+00] [-3.10102504e-07 1.59522714e+01 0.00000000e+00] [-7.24795248e-08 -1.76115851e-07 1.59522719e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:30 -3488.643019* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.551073 Iterations: 116 Function evaluations: 284 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:00:51 -3488.643019* 0.0007 FIRE: 1 19:00:51 -3488.643019* 0.0004 FIRE: 2 19:00:51 -3488.643019* 0.0003 FIRE: 3 19:00:51 -3488.643019* 0.0002 FIRE: 4 19:00:51 -3488.643019* 0.0003 FIRE: 5 19:00:51 -3488.643019* 0.0003 FIRE: 6 19:00:51 -3488.643019* 0.0002 FIRE: 7 19:00:51 -3488.643019* 0.0001 FIRE: 8 19:00:51 -3488.643019* 0.0001 FIRE: 9 19:00:51 -3488.643019* 0.0000 FIRE: 10 19:00:51 -3488.643019* 0.0000 FIRE: 11 19:00:52 -3488.643019* 0.0000 FIRE: 12 19:00:52 -3488.643019* 0.0000 FIRE: 13 19:00:52 -3488.643019* 0.0000 FIRE: 14 19:00:52 -3488.643019* 0.0000 FIRE: 15 19:00:52 -3488.643019* 0.0000 FIRE: 16 19:00:52 -3488.643019* 0.0000 FIRE: 17 19:00:52 -3488.643019* 0.0000 FIRE: 18 19:00:52 -3488.643019* 0.0000 FIRE: 19 19:00:52 -3488.643019* 0.0000 FIRE: 20 19:00:52 -3488.643019* 0.0000 Optimization terminated successfully. Current function value: 13.551073 Iterations: 164 Function evaluations: 402 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 13.551072626716177 Vacancy Formation Energy (unrelaxed): 13.73409447825452 Unrelaxed Cell Volume: 4060.055579614803 Relaxed Cell Volume: 4059.453922990492 Relaxation Volume: 0.6016566243106354 Relaxed Cell Vector: [15.952271786389641, -3.087771365877828e-07, 15.952271548747355, -7.50312716210663e-08, -1.7692607256005832e-07, 15.952271572010083] Unrelaxed Cell Vector: [15.953059792518617, 0.0, 15.953059792518617, 0.0, 0.0, 15.953059792518617] Relaxed Cell: [[ 1.59522718e+01 0.00000000e+00 0.00000000e+00] [-3.08777137e-07 1.59522715e+01 0.00000000e+00] [-7.50312716e-08 -1.76926073e-07 1.59522716e+01]] Unrelaxed Cell: [[15.95305979 0. 0. ] [ 0. 15.95305979 0. ] [ 0. 0. 15.95305979]] Supercell Size: 5 Unrelaxed Cell: [[19.94132474 0. 0. ] [ 0. 19.94132474 0. ] [ 0. 0. 19.94132474]] Unrelaxed Cell Vector: [19.941324740648273, 0.0, 19.941324740648273, 0.0, 0.0, 19.941324740648273] Unrelaxed Cell Energy: -6867.04723913142 Energy of Unrelaxed Cell With Vacancy: -6867.04723913142 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:01:43 -6839.579050* 1.5143 FIRE: 1 19:01:44 -6839.730988* 0.3466 FIRE: 2 19:01:44 -6839.740197* 0.2665 FIRE: 3 19:01:44 -6839.750376* 0.1405 FIRE: 4 19:01:44 -6839.755038* 0.1708 FIRE: 5 19:01:44 -6839.756156* 0.1329 FIRE: 6 19:01:44 -6839.756924* 0.1205 FIRE: 7 19:01:44 -6839.758200* 0.0971 FIRE: 8 19:01:44 -6839.759560* 0.0749 FIRE: 9 19:01:44 -6839.760574* 0.0510 FIRE: 10 19:01:44 -6839.760989* 0.0253 FIRE: 11 19:01:44 -6839.760904* 0.0553 FIRE: 12 19:01:45 -6839.760933* 0.0542 FIRE: 13 19:01:45 -6839.760988* 0.0521 FIRE: 14 19:01:45 -6839.761066* 0.0489 FIRE: 15 19:01:45 -6839.761160* 0.0449 FIRE: 16 19:01:45 -6839.761264* 0.0401 FIRE: 17 19:01:45 -6839.761370* 0.0346 FIRE: 18 19:01:45 -6839.761471* 0.0287 FIRE: 19 19:01:45 -6839.761570* 0.0220 FIRE: 20 19:01:45 -6839.761660* 0.0178 FIRE: 21 19:01:45 -6839.761736* 0.0205 FIRE: 22 19:01:45 -6839.761798* 0.0225 FIRE: 23 19:01:45 -6839.761857* 0.0260 FIRE: 24 19:01:45 -6839.761930* 0.0298 FIRE: 25 19:01:46 -6839.762028* 0.0300 FIRE: 26 19:01:46 -6839.762149* 0.0259 FIRE: 27 19:01:46 -6839.762265* 0.0170 FIRE: 28 19:01:46 -6839.762328* 0.0047 FIRE: 29 19:01:46 -6839.762321* 0.0122 FIRE: 30 19:01:46 -6839.762325* 0.0116 FIRE: 31 19:01:46 -6839.762332* 0.0104 FIRE: 32 19:01:46 -6839.762342* 0.0087 FIRE: 33 19:01:46 -6839.762351* 0.0066 FIRE: 34 19:01:46 -6839.762359* 0.0042 FIRE: 35 19:01:46 -6839.762365* 0.0024 FIRE: 36 19:01:46 -6839.762368* 0.0024 FIRE: 37 19:01:47 -6839.762369* 0.0033 FIRE: 38 19:01:47 -6839.762369* 0.0032 FIRE: 39 19:01:47 -6839.762369* 0.0032 FIRE: 40 19:01:47 -6839.762370* 0.0031 FIRE: 41 19:01:47 -6839.762370* 0.0029 FIRE: 42 19:01:47 -6839.762371* 0.0028 FIRE: 43 19:01:47 -6839.762372* 0.0026 FIRE: 44 19:01:47 -6839.762373* 0.0024 FIRE: 45 19:01:47 -6839.762373* 0.0021 FIRE: 46 19:01:47 -6839.762374* 0.0019 FIRE: 47 19:01:47 -6839.762375* 0.0017 FIRE: 48 19:01:48 -6839.762377* 0.0016 FIRE: 49 19:01:48 -6839.762378* 0.0015 FIRE: 50 19:01:48 -6839.762379* 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: 13.550606 Iterations: 364 Function evaluations: 651 Current VFE: 13.550605766139597 Energy of Supercell: -6867.04723913142 Unrelaxed Cell Volume: 7929.796053935153 Current Relaxed Cell Volume: 7929.194943650692 Current Relaxation Volume: 0.6011102844613561 Current Cell: [[ 1.99408199e+01 0.00000000e+00 0.00000000e+00] [-1.10985279e-06 1.99408211e+01 0.00000000e+00] [ 6.86399101e-07 8.52369985e-07 1.99408216e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:03:27 -6839.762539* 0.0016 FIRE: 1 19:03:27 -6839.762542* 0.0013 FIRE: 2 19:03:27 -6839.762546* 0.0011 FIRE: 3 19:03:28 -6839.762548* 0.0007 Relaxation Completed. Steps: 3 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.550597 Iterations: 132 Function evaluations: 304 Current VFE: 13.550597112761352 Energy of Supercell: -6867.04723913142 Unrelaxed Cell Volume: 7929.796053935153 Current Relaxed Cell Volume: 7929.194165562154 Current Relaxation Volume: 0.6018883729993831 Current Cell: [[ 1.99408200e+01 0.00000000e+00 0.00000000e+00] [-1.13319149e-06 1.99408208e+01 0.00000000e+00] [ 6.85883728e-07 8.59980209e-07 1.99408198e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:04:09 -6839.762548* 0.0007 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.550597 Iterations: 126 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:04:40 -6839.762548* 0.0007 FIRE: 1 19:04:40 -6839.762548* 0.0006 FIRE: 2 19:04:40 -6839.762548* 0.0004 FIRE: 3 19:04:40 -6839.762548* 0.0002 FIRE: 4 19:04:40 -6839.762548* 0.0004 FIRE: 5 19:04:40 -6839.762548* 0.0004 FIRE: 6 19:04:40 -6839.762548* 0.0003 FIRE: 7 19:04:40 -6839.762548* 0.0001 FIRE: 8 19:04:40 -6839.762548* 0.0002 FIRE: 9 19:04:40 -6839.762548* 0.0002 FIRE: 10 19:04:41 -6839.762548* 0.0001 FIRE: 11 19:04:41 -6839.762548* 0.0001 FIRE: 12 19:04:41 -6839.762548* 0.0001 FIRE: 13 19:04:41 -6839.762548* 0.0001 FIRE: 14 19:04:41 -6839.762548* 0.0001 FIRE: 15 19:04:41 -6839.762548* 0.0001 FIRE: 16 19:04:41 -6839.762548* 0.0001 FIRE: 17 19:04:41 -6839.762548* 0.0001 FIRE: 18 19:04:41 -6839.762548* 0.0001 FIRE: 19 19:04:41 -6839.762548* 0.0001 FIRE: 20 19:04:41 -6839.762548* 0.0001 Optimization terminated successfully. Current function value: 13.550597 Iterations: 183 Function evaluations: 426 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 13.550596505299836 Vacancy Formation Energy (unrelaxed): 13.734094478268162 Unrelaxed Cell Volume: 7929.796053935153 Relaxed Cell Volume: 7929.194165562154 Relaxation Volume: 0.6018883729993831 Relaxed Cell Vector: [19.940820045603083, -1.165397565873974e-06, 19.940819987597642, 6.894210968765232e-07, 8.561150185674155e-07, 19.940819805063622] Unrelaxed Cell Vector: [19.941324740648273, 0.0, 19.941324740648273, 0.0, 0.0, 19.941324740648273] Relaxed Cell: [[ 1.99408200e+01 0.00000000e+00 0.00000000e+00] [-1.16539757e-06 1.99408200e+01 0.00000000e+00] [ 6.89421097e-07 8.56115019e-07 1.99408198e+01]] Unrelaxed Cell: [[19.94132474 0. 0. ] [ 0. 19.94132474 0. ] [ 0. 0. 19.94132474]] Supercell Size: 6 Unrelaxed Cell: [[23.92958969 0. 0. ] [ 0. 23.92958969 0. ] [ 0. 0. 23.92958969]] Unrelaxed Cell Vector: [23.929589688777927, 0.0, 23.929589688777927, 0.0, 0.0, 23.929589688777927] Unrelaxed Cell Energy: -11866.2576292171 Energy of Unrelaxed Cell With Vacancy: -11866.2576292171 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:05:30 -11838.789440* 1.5143 FIRE: 1 19:05:30 -11838.941379* 0.3466 FIRE: 2 19:05:30 -11838.950587* 0.2665 FIRE: 3 19:05:30 -11838.960767* 0.1405 FIRE: 4 19:05:30 -11838.965431* 0.1708 FIRE: 5 19:05:30 -11838.966559* 0.1329 FIRE: 6 19:05:30 -11838.967328* 0.1206 FIRE: 7 19:05:30 -11838.968607* 0.0971 FIRE: 8 19:05:30 -11838.969968* 0.0749 FIRE: 9 19:05:31 -11838.970982* 0.0510 FIRE: 10 19:05:31 -11838.971392* 0.0253 FIRE: 11 19:05:31 -11838.971295* 0.0553 FIRE: 12 19:05:31 -11838.971323* 0.0542 FIRE: 13 19:05:31 -11838.971378* 0.0521 FIRE: 14 19:05:31 -11838.971455* 0.0489 FIRE: 15 19:05:31 -11838.971549* 0.0449 FIRE: 16 19:05:31 -11838.971651* 0.0400 FIRE: 17 19:05:31 -11838.971756* 0.0346 FIRE: 18 19:05:31 -11838.971857* 0.0287 FIRE: 19 19:05:31 -11838.971956* 0.0220 FIRE: 20 19:05:31 -11838.972047* 0.0177 FIRE: 21 19:05:31 -11838.972124* 0.0203 FIRE: 22 19:05:31 -11838.972189* 0.0223 FIRE: 23 19:05:32 -11838.972253* 0.0259 FIRE: 24 19:05:32 -11838.972332* 0.0298 FIRE: 25 19:05:32 -11838.972440* 0.0300 FIRE: 26 19:05:32 -11838.972574* 0.0259 FIRE: 27 19:05:32 -11838.972708* 0.0169 FIRE: 28 19:05:32 -11838.972800* 0.0052 FIRE: 29 19:05:32 -11838.972825* 0.0122 FIRE: 30 19:05:32 -11838.972830* 0.0117 FIRE: 31 19:05:32 -11838.972837* 0.0105 FIRE: 32 19:05:32 -11838.972847* 0.0089 FIRE: 33 19:05:32 -11838.972857* 0.0068 FIRE: 34 19:05:32 -11838.972866* 0.0044 FIRE: 35 19:05:32 -11838.972874* 0.0032 FIRE: 36 19:05:32 -11838.972879* 0.0032 FIRE: 37 19:05:32 -11838.972882* 0.0031 FIRE: 38 19:05:33 -11838.972885* 0.0047 FIRE: 39 19:05:33 -11838.972889* 0.0055 FIRE: 40 19:05:33 -11838.972896* 0.0055 FIRE: 41 19:05:33 -11838.972905* 0.0044 FIRE: 42 19:05:33 -11838.972914* 0.0033 FIRE: 43 19:05:33 -11838.972920* 0.0019 FIRE: 44 19:05:33 -11838.972922* 0.0040 FIRE: 45 19:05:33 -11838.972923* 0.0038 FIRE: 46 19:05:33 -11838.972923* 0.0035 FIRE: 47 19:05:33 -11838.972925* 0.0029 FIRE: 48 19:05:33 -11838.972926* 0.0022 FIRE: 49 19:05:33 -11838.972927* 0.0015 FIRE: 50 19:05:33 -11838.972928* 0.0013 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.550514 Iterations: 280 Function evaluations: 521 Current VFE: 13.550514243850557 Energy of Supercell: -11866.2576292171 Unrelaxed Cell Volume: 13702.687581199956 Current Relaxed Cell Volume: 13702.086997135004 Current Relaxation Volume: 0.6005840649522725 Current Cell: [[ 2.39292394e+01 0.00000000e+00 0.00000000e+00] [-2.19937465e-07 2.39292402e+01 0.00000000e+00] [ 2.20425467e-07 -6.78368059e-07 2.39292405e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:07:05 -11838.973020* 0.0013 FIRE: 1 19:07:05 -11838.973022* 0.0011 FIRE: 2 19:07:05 -11838.973025* 0.0006 Relaxation Completed. Steps: 2 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.550510 Iterations: 128 Function evaluations: 301 Current VFE: 13.550509867363871 Energy of Supercell: -11866.2576292171 Unrelaxed Cell Volume: 13702.687581199956 Current Relaxed Cell Volume: 13702.086001577656 Current Relaxation Volume: 0.6015796223000507 Current Cell: [[ 2.39292387e+01 0.00000000e+00 0.00000000e+00] [-2.23869221e-07 2.39292395e+01 0.00000000e+00] [ 2.24323271e-07 -6.76226704e-07 2.39292403e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:07:48 -11838.973025* 0.0006 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 13.550510 Iterations: 99 Function evaluations: 255 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 19:08:22 -11838.973025* 0.0006 FIRE: 1 19:08:22 -11838.973026* 0.0004 FIRE: 2 19:08:22 -11838.973027* 0.0004 FIRE: 3 19:08:22 -11838.973027* 0.0003 FIRE: 4 19:08:22 -11838.973028* 0.0002 FIRE: 5 19:08:22 -11838.973028* 0.0003 FIRE: 6 19:08:22 -11838.973028* 0.0002 FIRE: 7 19:08:22 -11838.973028* 0.0001 FIRE: 8 19:08:22 -11838.973028* 0.0001 FIRE: 9 19:08:22 -11838.973028* 0.0001 FIRE: 10 19:08:22 -11838.973028* 0.0001 FIRE: 11 19:08:22 -11838.973028* 0.0001 FIRE: 12 19:08:22 -11838.973028* 0.0001 FIRE: 13 19:08:22 -11838.973028* 0.0001 FIRE: 14 19:08:22 -11838.973028* 0.0000 FIRE: 15 19:08:22 -11838.973028* 0.0000 FIRE: 16 19:08:22 -11838.973028* 0.0000 FIRE: 17 19:08:22 -11838.973028* 0.0000 FIRE: 18 19:08:22 -11838.973028* 0.0000 FIRE: 19 19:08:22 -11838.973028* 0.0000 FIRE: 20 19:08:22 -11838.973028* 0.0000 Optimization terminated successfully. Current function value: 13.550507 Iterations: 170 Function evaluations: 409 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 13.550506773395682 Vacancy Formation Energy (unrelaxed): 13.734094478262705 Unrelaxed Cell Volume: 13702.687581199956 Relaxed Cell Volume: 13702.086001577656 Relaxation Volume: 0.6015796223000507 Relaxed Cell Vector: [23.929239002469146, -2.2713347535085148e-07, 23.929239339537908, 2.201186980353499e-07, -7.02994567707998e-07, 23.929239353457895] Unrelaxed Cell Vector: [23.929589688777927, 0.0, 23.929589688777927, 0.0, 0.0, 23.929589688777927] Relaxed Cell: [[ 2.39292390e+01 0.00000000e+00 0.00000000e+00] [-2.27133475e-07 2.39292393e+01 0.00000000e+00] [ 2.20118698e-07 -7.02994568e-07 2.39292394e+01]] Unrelaxed Cell: [[23.92958969 0. 0. ] [ 0. 23.92958969 0. ] [ 0. 0. 23.92958969]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [13.73409447825452, 13.734094478268162, 13.734094478262705] Formation Energy By Size: [13.551072626716177, 13.550596505299836, 13.550506773395682] Relaxation Volume By Size: [0.6016566243106354, 0.6018883729993831, 0.6015796223000507] [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: [13.73409448 13.73409448] Fitting Results: (array([ 1.37340945e+01, -1.78930833e-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: [13.55107263 13.55059651] Fitting Results: (array([13.55009697, 0.06244215]), 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: [0.60165662 0.60188837] Fitting Results: (array([ 0.60213152, -0.03039327]), 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: [13.73409448 13.73409448] Fitting Results: (array([1.37340945e+01, 1.61892750e-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: [13.55059651 13.55050677] Fitting Results: (array([13.55038352, 0.02662375]), 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: [0.60188837 0.60157962] Fitting Results: (array([0.60115551, 0.09160735]), 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: [13.73409448 13.73409448 13.73409448] Fitting Results: (array([ 1.37340945e+01, -9.22381600e-10]), array([4.02916938e-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: [13.55107263 13.55059651 13.55050677] Fitting Results: (array([13.55022299, 0.05333361]), array([4.45025121e-09]), 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: [0.60165662 0.60188837 0.60157962] Fitting Results: (array([0.60170226, 0.00063124]), array([5.16292977e-08]), 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: [13.73409448 13.73409448 13.73409448] Fitting Results: (array([ 1.37340945e+01, 1.64005521e-08, -6.01391399e-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: [13.55107263 13.55059651 13.55050677] Fitting Results: (array([13.55061503, -0.12872279, 0.63203585]), 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: [0.60165662 0.60188837 0.60157962] Fitting Results: (array([ 0.60036695, 0.62073132, -2.15276963]), 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: [13.73409448 13.73409448 13.73409448] Fitting Results: (array([ 1.37340945e+01, 8.22075664e-09, -1.16249330e-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: [13.55107263 13.55059651 13.55050677] Fitting Results: (array([13.55054761, -0.04275674, 1.22172921]), 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: [0.60165662 0.60188837 0.60157962] Fitting Results: (array([ 0.60059661, 0.32792341, -4.16131702]), 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: [13.73409448 13.73409448 13.73409448] Fitting Results: (array([ 1.37340945e+01, 5.53383608e-09, -3.09964411e-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: [13.55107263 13.55059651 13.55050677] Fitting Results: (array([13.55050417, -0.01451839, 3.25758933]), 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: [0.60165662 0.60188837 0.60157962] Fitting Results: (array([ 0.60074456, 0.23174112, -11.09563543]), 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: [[13.734094478282465, 13.73409447825521], [13.734094478270482], [13.734094478233187], [13.734094478239603], [13.734094478243726]] Formation Energy Fits By Size: [[13.550096968076128, 13.550383515285581], [13.550222994695162], [13.55061503024951], [13.550547605900084], [13.550504166742186]] Relaxation Volume Fits By Size: [[0.6021315191646264, 0.6011555141965721], [0.6017022614289865], [0.6003669538912567], [0.6005966071485122], [0.6007445647363385]] [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" 13.73409447825521 "source-unit" "eV" "source-std-uncert-value" 3.0939681892834253e-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" 3.9882649481296544 "source-unit" "angstrom" } "host-b" { "source-value" 3.9882649481296544 "source-unit" "angstrom" } "host-c" { "source-value" 3.9882649481296544 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.734094478264085 "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" 3.9882649481296544 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9882649481296544 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9882649481296544 "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" [ "Ag" ] } } { "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" 13.550383515285581 "source-unit" "eV" "source-std-uncert-value" 0.0002315356369159279 } "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" 3.9882649481296544 "source-unit" "angstrom" } "host-b" { "source-value" 3.9882649481296544 "source-unit" "angstrom" } "host-c" { "source-value" 3.9882649481296544 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" 13.734094478264085 "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" 3.9882649481296544 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9882649481296544 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9882649481296544 "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" [ "Ag" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.6011555141965721 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0009094555251540523 } "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" 3.9882649481296544 "source-unit" "angstrom" } "host-b" { "source-value" 3.9882649481296544 "source-unit" "angstrom" } "host-c" { "source-value" 3.9882649481296544 "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" [ "Ag" ] } } ]