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: Ca fcc Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Ca__MO_562200212426_004 [5.5721513450145785] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[22.28860538 0. 0. ] [ 0. 22.28860538 0. ] [ 0. 0. 22.28860538]] Unrelaxed Cell Vector: [22.288605380058314, 0.0, 22.288605380058314, 0.0, 0.0, 22.288605380058314] Unrelaxed Cell Energy: -469.0441585012605 Energy of Unrelaxed Cell With Vacancy: -469.0441585012605 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:23 -465.379751* 0.2861 FIRE: 1 16:24:23 -465.390027* 0.2781 FIRE: 2 16:24:23 -465.409378* 0.2624 FIRE: 3 16:24:23 -465.435567* 0.2393 FIRE: 4 16:24:23 -465.465618* 0.2097 FIRE: 5 16:24:23 -465.496225* 0.1744 FIRE: 6 16:24:23 -465.524205* 0.1346 FIRE: 7 16:24:23 -465.546962* 0.0918 FIRE: 8 16:24:23 -465.564162* 0.0470 FIRE: 9 16:24:23 -465.573332* 0.0513 FIRE: 10 16:24:23 -465.574466* 0.0540 FIRE: 11 16:24:23 -465.574988* 0.0529 FIRE: 12 16:24:23 -465.576001* 0.0507 FIRE: 13 16:24:23 -465.577442* 0.0474 FIRE: 14 16:24:23 -465.579225* 0.0432 FIRE: 15 16:24:23 -465.581245* 0.0402 FIRE: 16 16:24:24 -465.583383* 0.0367 FIRE: 17 16:24:24 -465.585522* 0.0328 FIRE: 18 16:24:24 -465.587751* 0.0280 FIRE: 19 16:24:24 -465.589901* 0.0225 FIRE: 20 16:24:24 -465.591761* 0.0161 FIRE: 21 16:24:24 -465.593145* 0.0124 FIRE: 22 16:24:24 -465.594005* 0.0223 FIRE: 23 16:24:24 -465.594516* 0.0302 FIRE: 24 16:24:24 -465.595002* 0.0348 FIRE: 25 16:24:24 -465.595770* 0.0352 FIRE: 26 16:24:24 -465.596913* 0.0307 FIRE: 27 16:24:24 -465.598158* 0.0208 FIRE: 28 16:24:24 -465.598888* 0.0069 FIRE: 29 16:24:24 -465.598594* 0.0103 FIRE: 30 16:24:24 -465.598670* 0.0099 FIRE: 31 16:24:24 -465.598812* 0.0091 FIRE: 32 16:24:24 -465.598999* 0.0079 FIRE: 33 16:24:24 -465.599207* 0.0064 FIRE: 34 16:24:24 -465.599410* 0.0048 FIRE: 35 16:24:24 -465.599586* 0.0038 FIRE: 36 16:24:24 -465.599724* 0.0042 FIRE: 37 16:24:24 -465.599831* 0.0047 FIRE: 38 16:24:24 -465.599909* 0.0048 FIRE: 39 16:24:24 -465.599969* 0.0043 FIRE: 40 16:24:24 -465.600022* 0.0036 FIRE: 41 16:24:24 -465.600065* 0.0027 FIRE: 42 16:24:24 -465.600070* 0.0031 FIRE: 43 16:24:24 -465.600073* 0.0030 FIRE: 44 16:24:24 -465.600080* 0.0029 FIRE: 45 16:24:24 -465.600090* 0.0027 FIRE: 46 16:24:24 -465.600101* 0.0024 FIRE: 47 16:24:24 -465.600114* 0.0021 FIRE: 48 16:24:24 -465.600127* 0.0018 FIRE: 49 16:24:24 -465.600139* 0.0014 FIRE: 50 16:24:24 -465.600150* 0.0010 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.611340 Iterations: 324 Function evaluations: 616 Current VFE: 1.611340332158818 Energy of Supercell: -469.0441585012605 Unrelaxed Cell Volume: 11072.576392987763 Current Relaxed Cell Volume: 11062.714032871185 Current Relaxation Volume: 9.862360116578202 Current Cell: [[2.22819854e+01 0.00000000e+00 0.00000000e+00] [3.32857540e-05 2.22819873e+01 0.00000000e+00] [5.54367572e-05 4.69843640e-05 2.22819851e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:32 -465.600614* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.611340 Iterations: 227 Function evaluations: 450 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:38 -465.600614* 0.0010 FIRE: 1 16:24:38 -465.600615* 0.0009 FIRE: 2 16:24:38 -465.600617* 0.0009 FIRE: 3 16:24:38 -465.600619* 0.0009 FIRE: 4 16:24:38 -465.600622* 0.0008 FIRE: 5 16:24:38 -465.600625* 0.0008 FIRE: 6 16:24:38 -465.600628* 0.0007 FIRE: 7 16:24:38 -465.600631* 0.0007 FIRE: 8 16:24:38 -465.600634* 0.0006 FIRE: 9 16:24:38 -465.600637* 0.0005 FIRE: 10 16:24:38 -465.600640* 0.0003 FIRE: 11 16:24:38 -465.600641* 0.0002 FIRE: 12 16:24:38 -465.600641* 0.0002 FIRE: 13 16:24:38 -465.600641* 0.0002 FIRE: 14 16:24:38 -465.600641* 0.0002 FIRE: 15 16:24:38 -465.600641* 0.0002 FIRE: 16 16:24:38 -465.600641* 0.0002 FIRE: 17 16:24:38 -465.600641* 0.0002 FIRE: 18 16:24:38 -465.600641* 0.0002 FIRE: 19 16:24:38 -465.600641* 0.0002 FIRE: 20 16:24:38 -465.600641* 0.0001 Optimization terminated successfully. Current function value: 1.611314 Iterations: 292 Function evaluations: 601 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 1.6113135753334404 Vacancy Formation Energy (unrelaxed): 1.8322037441454881 Unrelaxed Cell Volume: 11072.576392987763 Relaxed Cell Volume: 11062.714032871185 Relaxation Volume: 9.862360116578202 Relaxed Cell Vector: [22.28196808745455, 5.161751238033071e-05, 22.281967862596375, 2.2338243582377394e-05, 7.398721927179149e-06, 22.28196485469921] Unrelaxed Cell Vector: [22.288605380058314, 0.0, 22.288605380058314, 0.0, 0.0, 22.288605380058314] Relaxed Cell: [[2.22819681e+01 0.00000000e+00 0.00000000e+00] [5.16175124e-05 2.22819679e+01 0.00000000e+00] [2.23382436e-05 7.39872193e-06 2.22819649e+01]] Unrelaxed Cell: [[22.28860538 0. 0. ] [ 0. 22.28860538 0. ] [ 0. 0. 22.28860538]] Supercell Size: 5 Unrelaxed Cell: [[27.86075673 0. 0. ] [ 0. 27.86075673 0. ] [ 0. 0. 27.86075673]] Unrelaxed Cell Vector: [27.860756725072893, 0.0, 27.860756725072893, 0.0, 0.0, 27.860756725072893] Unrelaxed Cell Energy: -916.1018720723215 Energy of Unrelaxed Cell With Vacancy: -916.1018720723215 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:24:47 -912.437465* 0.2861 FIRE: 1 16:24:47 -912.447741* 0.2781 FIRE: 2 16:24:47 -912.467092* 0.2624 FIRE: 3 16:24:47 -912.493282* 0.2394 FIRE: 4 16:24:47 -912.523335* 0.2097 FIRE: 5 16:24:47 -912.553945* 0.1745 FIRE: 6 16:24:48 -912.581932* 0.1346 FIRE: 7 16:24:48 -912.604702* 0.0918 FIRE: 8 16:24:48 -912.621931* 0.0471 FIRE: 9 16:24:48 -912.631157* 0.0514 FIRE: 10 16:24:48 -912.632388* 0.0539 FIRE: 11 16:24:48 -912.632913* 0.0528 FIRE: 12 16:24:48 -912.633930* 0.0506 FIRE: 13 16:24:48 -912.635377* 0.0474 FIRE: 14 16:24:48 -912.637168* 0.0433 FIRE: 15 16:24:48 -912.639195* 0.0402 FIRE: 16 16:24:48 -912.641340* 0.0367 FIRE: 17 16:24:48 -912.643483* 0.0328 FIRE: 18 16:24:48 -912.645714* 0.0280 FIRE: 19 16:24:48 -912.647857* 0.0224 FIRE: 20 16:24:48 -912.649699* 0.0160 FIRE: 21 16:24:48 -912.651047* 0.0125 FIRE: 22 16:24:48 -912.651855* 0.0224 FIRE: 23 16:24:48 -912.652305* 0.0302 FIRE: 24 16:24:48 -912.652742* 0.0348 FIRE: 25 16:24:48 -912.653502* 0.0352 FIRE: 26 16:24:48 -912.654721* 0.0306 FIRE: 27 16:24:48 -912.656165* 0.0208 FIRE: 28 16:24:48 -912.657226* 0.0071 FIRE: 29 16:24:48 -912.657313* 0.0102 FIRE: 30 16:24:48 -912.657385* 0.0098 FIRE: 31 16:24:48 -912.657519* 0.0090 FIRE: 32 16:24:48 -912.657696* 0.0079 FIRE: 33 16:24:48 -912.657896* 0.0065 FIRE: 34 16:24:48 -912.658094* 0.0049 FIRE: 35 16:24:48 -912.658273* 0.0038 FIRE: 36 16:24:48 -912.658420* 0.0035 FIRE: 37 16:24:48 -912.658547* 0.0038 FIRE: 38 16:24:48 -912.658654* 0.0038 FIRE: 39 16:24:48 -912.658750* 0.0037 FIRE: 40 16:24:48 -912.658843* 0.0032 FIRE: 41 16:24:48 -912.658922* 0.0023 FIRE: 42 16:24:48 -912.658960* 0.0014 FIRE: 43 16:24:48 -912.658963* 0.0014 FIRE: 44 16:24:48 -912.658969* 0.0014 FIRE: 45 16:24:48 -912.658978* 0.0014 FIRE: 46 16:24:48 -912.658989* 0.0013 FIRE: 47 16:24:48 -912.659001* 0.0013 FIRE: 48 16:24:48 -912.659014* 0.0012 FIRE: 49 16:24:48 -912.659026* 0.0012 FIRE: 50 16:24:48 -912.659039* 0.0011 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610392 Iterations: 245 Function evaluations: 494 Current VFE: 1.6103915170742766 Energy of Supercell: -916.1018720723215 Unrelaxed Cell Volume: 21626.12576755424 Current Relaxed Cell Volume: 21616.275319154796 Current Relaxation Volume: 9.850448399443849 Current Cell: [[2.78565257e+01 0.00000000e+00 0.00000000e+00] [7.28359475e-05 2.78565272e+01 0.00000000e+00] [5.86894574e-06 6.03973976e-05 2.78565251e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:00 -912.659277* 0.0011 FIRE: 1 16:25:00 -912.659278* 0.0011 FIRE: 2 16:25:00 -912.659280* 0.0011 FIRE: 3 16:25:00 -912.659283* 0.0010 FIRE: 4 16:25:00 -912.659287* 0.0010 FIRE: 5 16:25:00 -912.659291* 0.0010 Relaxation Completed. Steps: 5 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610377 Iterations: 225 Function evaluations: 452 Current VFE: 1.6103768658909985 Energy of Supercell: -916.1018720723215 Unrelaxed Cell Volume: 21626.12576755424 Current Relaxed Cell Volume: 21616.26834374734 Current Relaxation Volume: 9.857423806901352 Current Cell: [[ 2.78565238e+01 0.00000000e+00 0.00000000e+00] [-8.77450240e-07 2.78565225e+01 0.00000000e+00] [ 1.50865546e-05 2.21816750e-06 2.78565227e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:10 -912.659291* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610377 Iterations: 136 Function evaluations: 316 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:18 -912.659291* 0.0010 FIRE: 1 16:25:18 -912.659292* 0.0010 FIRE: 2 16:25:18 -912.659294* 0.0009 FIRE: 3 16:25:18 -912.659296* 0.0009 FIRE: 4 16:25:18 -912.659299* 0.0009 FIRE: 5 16:25:18 -912.659302* 0.0008 FIRE: 6 16:25:18 -912.659306* 0.0008 FIRE: 7 16:25:18 -912.659310* 0.0007 FIRE: 8 16:25:18 -912.659315* 0.0006 FIRE: 9 16:25:18 -912.659321* 0.0006 FIRE: 10 16:25:18 -912.659327* 0.0005 FIRE: 11 16:25:18 -912.659333* 0.0004 FIRE: 12 16:25:18 -912.659340* 0.0004 FIRE: 13 16:25:18 -912.659346* 0.0003 FIRE: 14 16:25:18 -912.659353* 0.0003 FIRE: 15 16:25:18 -912.659359* 0.0003 FIRE: 16 16:25:18 -912.659364* 0.0003 FIRE: 17 16:25:18 -912.659367* 0.0002 FIRE: 18 16:25:18 -912.659369* 0.0002 FIRE: 19 16:25:18 -912.659369* 0.0001 FIRE: 20 16:25:18 -912.659369* 0.0001 Optimization terminated successfully. Current function value: 1.610300 Iterations: 214 Function evaluations: 474 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 1.610299716647205 Vacancy Formation Energy (unrelaxed): 1.8322037441454313 Unrelaxed Cell Volume: 21626.12576755424 Relaxed Cell Volume: 21616.26834374734 Relaxation Volume: 9.857423806901352 Relaxed Cell Vector: [27.856494972156987, -9.025443556376677e-07, 27.85649306462393, 1.4997340648739999e-05, 2.277496580936852e-06, 27.856496045472433] Unrelaxed Cell Vector: [27.860756725072893, 0.0, 27.860756725072893, 0.0, 0.0, 27.860756725072893] Relaxed Cell: [[ 2.78564950e+01 0.00000000e+00 0.00000000e+00] [-9.02544356e-07 2.78564931e+01 0.00000000e+00] [ 1.49973406e-05 2.27749658e-06 2.78564960e+01]] Unrelaxed Cell: [[27.86075673 0. 0. ] [ 0. 27.86075673 0. ] [ 0. 0. 27.86075673]] Supercell Size: 6 Unrelaxed Cell: [[33.43290807 0. 0. ] [ 0. 33.43290807 0. ] [ 0. 0. 33.43290807]] Unrelaxed Cell Vector: [33.43290807008747, 0.0, 33.43290807008747, 0.0, 0.0, 33.43290807008747] Unrelaxed Cell Energy: -1583.0240349416124 Energy of Unrelaxed Cell With Vacancy: -1583.0240349416124 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:29 -1579.359627* 0.2861 FIRE: 1 16:25:29 -1579.369903* 0.2781 FIRE: 2 16:25:29 -1579.389255* 0.2624 FIRE: 3 16:25:29 -1579.415445* 0.2394 FIRE: 4 16:25:29 -1579.445497* 0.2097 FIRE: 5 16:25:29 -1579.476108* 0.1745 FIRE: 6 16:25:29 -1579.504094* 0.1346 FIRE: 7 16:25:29 -1579.526863* 0.0918 FIRE: 8 16:25:29 -1579.544090* 0.0471 FIRE: 9 16:25:29 -1579.553314* 0.0514 FIRE: 10 16:25:29 -1579.554542* 0.0539 FIRE: 11 16:25:29 -1579.555066* 0.0528 FIRE: 12 16:25:29 -1579.556084* 0.0506 FIRE: 13 16:25:29 -1579.557532* 0.0474 FIRE: 14 16:25:29 -1579.559323* 0.0433 FIRE: 15 16:25:29 -1579.561351* 0.0403 FIRE: 16 16:25:29 -1579.563499* 0.0367 FIRE: 17 16:25:29 -1579.565644* 0.0328 FIRE: 18 16:25:29 -1579.567878* 0.0280 FIRE: 19 16:25:30 -1579.570027* 0.0224 FIRE: 20 16:25:30 -1579.571877* 0.0160 FIRE: 21 16:25:30 -1579.573237* 0.0124 FIRE: 22 16:25:30 -1579.574059* 0.0224 FIRE: 23 16:25:30 -1579.574523* 0.0302 FIRE: 24 16:25:30 -1579.574969* 0.0348 FIRE: 25 16:25:30 -1579.575727* 0.0352 FIRE: 26 16:25:30 -1579.576925* 0.0306 FIRE: 27 16:25:30 -1579.578322* 0.0207 FIRE: 28 16:25:30 -1579.579321* 0.0069 FIRE: 29 16:25:30 -1579.579372* 0.0103 FIRE: 30 16:25:30 -1579.579450* 0.0099 FIRE: 31 16:25:30 -1579.579594* 0.0091 FIRE: 32 16:25:30 -1579.579787* 0.0079 FIRE: 33 16:25:30 -1579.580006* 0.0065 FIRE: 34 16:25:30 -1579.580225* 0.0049 FIRE: 35 16:25:30 -1579.580425* 0.0032 FIRE: 36 16:25:30 -1579.580594* 0.0037 FIRE: 37 16:25:30 -1579.580744* 0.0040 FIRE: 38 16:25:30 -1579.580874* 0.0040 FIRE: 39 16:25:30 -1579.580996* 0.0039 FIRE: 40 16:25:30 -1579.581117* 0.0033 FIRE: 41 16:25:30 -1579.581231* 0.0022 FIRE: 42 16:25:30 -1579.581310* 0.0017 FIRE: 43 16:25:30 -1579.581329* 0.0035 FIRE: 44 16:25:30 -1579.581335* 0.0035 FIRE: 45 16:25:30 -1579.581348* 0.0033 FIRE: 46 16:25:30 -1579.581365* 0.0031 FIRE: 47 16:25:30 -1579.581386* 0.0028 FIRE: 48 16:25:30 -1579.581409* 0.0024 FIRE: 49 16:25:30 -1579.581433* 0.0021 FIRE: 50 16:25:30 -1579.581456* 0.0017 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610238 Iterations: 226 Function evaluations: 461 Current VFE: 1.610238066760303 Energy of Supercell: -1583.0240349416124 Unrelaxed Cell Volume: 37369.94532633376 Current Relaxed Cell Volume: 37360.12208487904 Current Relaxation Volume: 9.82324145471648 Current Cell: [[3.34299793e+01 0.00000000e+00 0.00000000e+00] [3.41860498e-05 3.34299781e+01 0.00000000e+00] [2.20673059e-05 2.31394566e-05 3.34299776e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:25:48 -1579.581593* 0.0017 FIRE: 1 16:25:48 -1579.581595* 0.0017 FIRE: 2 16:25:48 -1579.581600* 0.0016 FIRE: 3 16:25:48 -1579.581606* 0.0016 FIRE: 4 16:25:48 -1579.581614* 0.0015 FIRE: 5 16:25:48 -1579.581624* 0.0015 FIRE: 6 16:25:48 -1579.581634* 0.0014 FIRE: 7 16:25:48 -1579.581646* 0.0013 FIRE: 8 16:25:48 -1579.581659* 0.0011 FIRE: 9 16:25:48 -1579.581674* 0.0010 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610158 Iterations: 159 Function evaluations: 355 Current VFE: 1.6101576789453702 Energy of Supercell: -1583.0240349416124 Unrelaxed Cell Volume: 37369.94532633376 Current Relaxed Cell Volume: 37360.09353974578 Current Relaxation Volume: 9.851786587976676 Current Cell: [[3.34299696e+01 0.00000000e+00 0.00000000e+00] [3.21299063e-05 3.34299730e+01 0.00000000e+00] [2.26557894e-05 2.37419850e-05 3.34299670e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:03 -1579.581674* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 1.610158 Iterations: 228 Function evaluations: 446 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 16:26:21 -1579.581674* 0.0010 FIRE: 1 16:26:21 -1579.581674* 0.0010 FIRE: 2 16:26:21 -1579.581676* 0.0009 FIRE: 3 16:26:21 -1579.581679* 0.0009 FIRE: 4 16:26:21 -1579.581682* 0.0009 FIRE: 5 16:26:21 -1579.581687* 0.0008 FIRE: 6 16:26:21 -1579.581692* 0.0008 FIRE: 7 16:26:21 -1579.581697* 0.0007 FIRE: 8 16:26:21 -1579.581704* 0.0006 FIRE: 9 16:26:21 -1579.581711* 0.0006 FIRE: 10 16:26:21 -1579.581720* 0.0005 FIRE: 11 16:26:21 -1579.581731* 0.0005 FIRE: 12 16:26:21 -1579.581742* 0.0005 FIRE: 13 16:26:21 -1579.581754* 0.0004 FIRE: 14 16:26:21 -1579.581767* 0.0004 FIRE: 15 16:26:21 -1579.581780* 0.0004 FIRE: 16 16:26:21 -1579.581793* 0.0003 FIRE: 17 16:26:21 -1579.581805* 0.0002 FIRE: 18 16:26:21 -1579.581813* 0.0001 FIRE: 19 16:26:21 -1579.581817* 0.0001 FIRE: 20 16:26:21 -1579.581815* 0.0002 Optimization terminated successfully. Current function value: 1.610016 Iterations: 186 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 1.6100164162319288 Vacancy Formation Energy (unrelaxed): 1.8322037441423618 Unrelaxed Cell Volume: 37369.94532633376 Relaxed Cell Volume: 37360.09353974578 Relaxation Volume: 9.851786587976676 Relaxed Cell Vector: [33.429945754704185, 3.130961366007861e-05, 33.42994891065203, 2.320187077565736e-05, 2.418587540848288e-05, 33.429947001721025] Unrelaxed Cell Vector: [33.43290807008747, 0.0, 33.43290807008747, 0.0, 0.0, 33.43290807008747] Relaxed Cell: [[3.34299458e+01 0.00000000e+00 0.00000000e+00] [3.13096137e-05 3.34299489e+01 0.00000000e+00] [2.32018708e-05 2.41858754e-05 3.34299470e+01]] Unrelaxed Cell: [[33.43290807 0. 0. ] [ 0. 33.43290807 0. ] [ 0. 0. 33.43290807]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [1.8322037441454881, 1.8322037441454313, 1.8322037441423618] Formation Energy By Size: [1.6113135753334404, 1.610299716647205, 1.6100164162319288] Relaxation Volume By Size: [9.862360116578202, 9.857423806901352, 9.851786587976676] [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: [1.83220374 1.83220374] Fitting Results: (array([1.83220374e+00, 7.45407071e-12]), 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: [1.61131358 1.61029972] Fitting Results: (array([1.609236 , 0.13296507]), 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: [9.86236012 9.85742381] Fitting Results: (array([9.85224473, 0.64738488]), 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: [1.83220374 1.83220374] Fitting Results: (array([1.83220374e+00, 9.10739897e-10]), 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: [1.61029972 1.61001642] Fitting Results: (array([1.60962727, 0.08405617]), 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: [9.85742381 9.85178659] Fitting Results: (array([9.84404316, 1.67258144]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([1.83220374e+00, 2.37105021e-10]), array([2.8307132e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([1.60940808, 0.12052764]), array([8.29751487e-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: [9.86236012 9.85742381 9.85178659] Fitting Results: (array([9.84863759, 0.90809025]), array([3.64574608e-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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, 4.82867929e-09, -1.59403328e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([ 1.60994339, -0.12806468, 0.86302519]), 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: [9.86236012 9.85742381 9.85178659] Fitting Results: (array([ 9.83741672, 6.11892004, -18.09017046]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, 2.66056277e-09, -3.08127620e-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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([ 1.60985133, -0.01068073, 1.66823302]), 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: [9.86236012 9.85742381 9.85178659] Fitting Results: (array([ 9.83934654, 3.6583944 , -34.96841143]), 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: [1.83220374 1.83220374 1.83220374] Fitting Results: (array([ 1.83220374e+00, 1.94837424e-09, -8.21584061e-08]), 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: [1.61131358 1.61029972 1.61001642] Fitting Results: (array([1.60979201, 0.02787785, 4.44813633]), 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: [9.86236012 9.85742381 9.85178659] Fitting Results: (array([ 9.84058986, 2.85015459, -93.23892957]), 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: [[1.8322037441453705, 1.8322037441381456], [1.8322037441421934], [1.832203744132307], [1.8322037441340076], [1.8322037441351016]] Formation Energy Fits By Size: [[1.6092359960583669, 1.6096272673098466], [1.6094080814646188], [1.6099433937514387], [1.609851327911291], [1.609792013099942]] Relaxation Volume Fits By Size: [[9.852244727896126, 9.844043155387835], [9.848637585966703], [9.837416719321533], [9.839346543351938], [9.84058986170013]] [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" 1.8322037441381456 "source-unit" "eV" "source-std-uncert-value" 0.00014126271344139252 } "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" 5.5721513450145785 "source-unit" "angstrom" } "host-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "host-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8322037441456458 "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" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } } { "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" 1.6096272673098466 "source-unit" "eV" "source-std-uncert-value" 0.00034625291519709743 } "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" 5.5721513450145785 "source-unit" "angstrom" } "host-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "host-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" 1.8322037441456458 "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" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.844043155387835 "source-unit" "angstrom^3" "source-std-uncert-value" 0.07616857093269944 } "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" 5.5721513450145785 "source-unit" "angstrom" } "host-b" { "source-value" 5.5721513450145785 "source-unit" "angstrom" } "host-c" { "source-value" 5.5721513450145785 "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" [ "Ca" ] } } ]