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: Cs bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [4.8265378177165985] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[24.13268909 0. 0. ] [ 0. 24.13268909 0. ] [ 0. 0. 24.13268909]] Unrelaxed Cell Vector: [24.132689088582993, 0.0, 24.132689088582993, 0.0, 0.0, 24.132689088582993] Unrelaxed Cell Energy: -184.9627349123891 Energy of Unrelaxed Cell With Vacancy: -184.9627349123891 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:24:38 -183.483033* 0.1409 FIRE: 1 15:24:38 -183.485396* 0.1377 FIRE: 2 15:24:39 -183.489968* 0.1313 FIRE: 3 15:24:39 -183.496458* 0.1219 FIRE: 4 15:24:40 -183.504475* 0.1101 FIRE: 5 15:24:40 -183.513581* 0.1045 FIRE: 6 15:24:40 -183.523344* 0.0981 FIRE: 7 15:24:40 -183.533392* 0.0910 FIRE: 8 15:24:41 -183.544504* 0.0826 FIRE: 9 15:24:41 -183.556508* 0.0728 FIRE: 10 15:24:41 -183.569253* 0.0617 FIRE: 11 15:24:42 -183.582588* 0.0494 FIRE: 12 15:24:42 -183.596248* 0.0408 FIRE: 13 15:24:42 -183.609730* 0.0351 FIRE: 14 15:24:43 -183.622393* 0.0275 FIRE: 15 15:24:43 -183.633804* 0.0225 FIRE: 16 15:24:43 -183.643776* 0.0186 FIRE: 17 15:24:44 -183.651798* 0.0224 FIRE: 18 15:24:44 -183.656822* 0.0226 FIRE: 19 15:24:45 -183.657661* 0.0184 FIRE: 20 15:24:45 -183.658009* 0.0173 FIRE: 21 15:24:45 -183.658644* 0.0153 FIRE: 22 15:24:46 -183.659464* 0.0133 FIRE: 23 15:24:46 -183.660353* 0.0125 FIRE: 24 15:24:47 -183.661217* 0.0114 FIRE: 25 15:24:47 -183.661996* 0.0100 FIRE: 26 15:24:48 -183.662666* 0.0083 FIRE: 27 15:24:48 -183.663268* 0.0063 FIRE: 28 15:24:49 -183.663738* 0.0071 FIRE: 29 15:24:49 -183.664001* 0.0074 FIRE: 30 15:24:50 -183.664029* 0.0059 FIRE: 31 15:24:50 -183.664046* 0.0057 FIRE: 32 15:24:50 -183.664078* 0.0053 FIRE: 33 15:24:50 -183.664121* 0.0048 FIRE: 34 15:24:51 -183.664170* 0.0041 FIRE: 35 15:24:51 -183.664221* 0.0033 FIRE: 36 15:24:51 -183.664270* 0.0027 FIRE: 37 15:24:51 -183.664314* 0.0026 FIRE: 38 15:24:52 -183.664357* 0.0028 FIRE: 39 15:24:52 -183.664396* 0.0031 FIRE: 40 15:24:52 -183.664429* 0.0028 FIRE: 41 15:24:53 -183.664453* 0.0018 FIRE: 42 15:24:53 -183.664465* 0.0021 FIRE: 43 15:24:53 -183.664468* 0.0021 FIRE: 44 15:24:54 -183.664470* 0.0020 FIRE: 45 15:24:54 -183.664473* 0.0020 FIRE: 46 15:24:54 -183.664478* 0.0019 FIRE: 47 15:24:55 -183.664484* 0.0018 FIRE: 48 15:24:55 -183.664490* 0.0016 FIRE: 49 15:24:56 -183.664497* 0.0015 FIRE: 50 15:24:56 -183.664503* 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: -11.692156 Iterations: 238 Function evaluations: 484 Current VFE: -11.692155918725376 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14117.766222785072 Current Relaxation Volume: -63.20948115277861 Current Cell: [[ 2.15681685e+01 0.00000000e+00 0.00000000e+00] [ 2.51860368e-04 3.03486548e+01 0.00000000e+00] [-2.72252150e-04 1.29030852e-04 2.15681687e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:29:17 -195.915040* 0.5422 FIRE: 1 15:29:17 -195.951860* 0.5214 FIRE: 2 15:29:17 -196.020933* 0.4820 FIRE: 3 15:29:17 -196.114047* 0.4276 FIRE: 4 15:29:18 -196.220879* 0.3629 FIRE: 5 15:29:18 -196.330714* 0.2928 FIRE: 6 15:29:19 -196.433936* 0.2410 FIRE: 7 15:29:19 -196.523212* 0.1967 FIRE: 8 15:29:19 -196.599965* 0.1431 FIRE: 9 15:29:19 -196.655693* 0.1011 FIRE: 10 15:29:20 -196.685065* 0.0953 FIRE: 11 15:29:20 -196.688369* 0.1060 FIRE: 12 15:29:20 -196.689837* 0.1042 FIRE: 13 15:29:21 -196.692679* 0.1007 FIRE: 14 15:29:21 -196.696713* 0.0955 FIRE: 15 15:29:21 -196.701684* 0.0888 FIRE: 16 15:29:22 -196.707282* 0.0808 FIRE: 17 15:29:22 -196.713167* 0.0715 FIRE: 18 15:29:22 -196.718994* 0.0614 FIRE: 19 15:29:22 -196.724977* 0.0543 FIRE: 20 15:29:22 -196.730599* 0.0486 FIRE: 21 15:29:23 -196.735218* 0.0413 FIRE: 22 15:29:23 -196.738235* 0.0323 FIRE: 23 15:29:23 -196.739450* 0.0323 FIRE: 24 15:29:24 -196.739533* 0.0320 FIRE: 25 15:29:24 -196.739694* 0.0315 FIRE: 26 15:29:24 -196.739930* 0.0306 FIRE: 27 15:29:25 -196.740230* 0.0296 FIRE: 28 15:29:25 -196.740586* 0.0283 FIRE: 29 15:29:25 -196.740984* 0.0268 FIRE: 30 15:29:26 -196.741412* 0.0251 FIRE: 31 15:29:26 -196.741904* 0.0232 FIRE: 32 15:29:26 -196.742452* 0.0208 FIRE: 33 15:29:27 -196.743039* 0.0182 FIRE: 34 15:29:27 -196.743640* 0.0155 FIRE: 35 15:29:27 -196.744230* 0.0138 FIRE: 36 15:29:27 -196.744793* 0.0139 FIRE: 37 15:29:28 -196.745327* 0.0150 FIRE: 38 15:29:28 -196.745855* 0.0152 FIRE: 39 15:29:28 -196.746398* 0.0141 FIRE: 40 15:29:28 -196.746951* 0.0115 FIRE: 41 15:29:29 -196.747440* 0.0073 FIRE: 42 15:29:29 -196.747725* 0.0055 FIRE: 43 15:29:29 -196.747682* 0.0071 FIRE: 44 15:29:29 -196.747692* 0.0069 FIRE: 45 15:29:30 -196.747713* 0.0066 FIRE: 46 15:29:30 -196.747740* 0.0062 FIRE: 47 15:29:30 -196.747773* 0.0056 FIRE: 48 15:29:31 -196.747806* 0.0049 FIRE: 49 15:29:31 -196.747838* 0.0042 FIRE: 50 15:29:31 -196.747867* 0.0034 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538294 Iterations: 178 Function evaluations: 389 Current VFE: -12.538293543224967 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14107.87857162939 Current Relaxation Volume: -53.32182999709585 Current Cell: [[ 2.15270574e+01 0.00000000e+00 0.00000000e+00] [ 2.53165960e-04 3.04433452e+01 0.00000000e+00] [-2.65564295e-04 1.32928738e-04 2.15270576e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:31:21 -196.761178* 0.0043 FIRE: 1 15:31:21 -196.761181* 0.0042 FIRE: 2 15:31:21 -196.761188* 0.0040 FIRE: 3 15:31:21 -196.761197* 0.0037 FIRE: 4 15:31:21 -196.761209* 0.0034 FIRE: 5 15:31:21 -196.761223* 0.0030 FIRE: 6 15:31:22 -196.761237* 0.0028 FIRE: 7 15:31:22 -196.761252* 0.0025 FIRE: 8 15:31:22 -196.761268* 0.0023 FIRE: 9 15:31:22 -196.761284* 0.0019 FIRE: 10 15:31:22 -196.761300* 0.0015 FIRE: 11 15:31:22 -196.761313* 0.0011 FIRE: 12 15:31:23 -196.761323* 0.0011 FIRE: 13 15:31:23 -196.761329* 0.0016 FIRE: 14 15:31:23 -196.761332* 0.0019 FIRE: 15 15:31:23 -196.761332* 0.0018 FIRE: 16 15:31:23 -196.761333* 0.0018 FIRE: 17 15:31:23 -196.761334* 0.0017 FIRE: 18 15:31:24 -196.761335* 0.0016 FIRE: 19 15:31:24 -196.761336* 0.0014 FIRE: 20 15:31:24 -196.761338* 0.0013 FIRE: 21 15:31:24 -196.761339* 0.0011 FIRE: 22 15:31:24 -196.761341* 0.0009 Relaxation Completed. Steps: 22 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538457 Iterations: 544 Function evaluations: 937 Current VFE: -12.538456969484855 Energy of Supercell: -184.9627349123891 Unrelaxed Cell Volume: 14054.556741632294 Current Relaxed Cell Volume: 14107.859575591669 Current Relaxation Volume: -53.302833959374766 Current Cell: [[ 2.15269319e+01 0.00000000e+00 0.00000000e+00] [ 8.35448481e-07 3.04436596e+01 0.00000000e+00] [-1.72388598e-06 6.49553767e-07 2.15269318e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:33:13 -196.761341* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -12.538457 Iterations: 96 Function evaluations: 250 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:33:33 -196.761341* 0.0009 FIRE: 1 15:33:34 -196.761341* 0.0009 FIRE: 2 15:33:34 -196.761341* 0.0009 FIRE: 3 15:33:34 -196.761342* 0.0008 FIRE: 4 15:33:34 -196.761342* 0.0008 FIRE: 5 15:33:34 -196.761342* 0.0007 FIRE: 6 15:33:34 -196.761343* 0.0007 FIRE: 7 15:33:34 -196.761343* 0.0006 FIRE: 8 15:33:34 -196.761344* 0.0005 FIRE: 9 15:33:34 -196.761344* 0.0004 FIRE: 10 15:33:34 -196.761345* 0.0003 FIRE: 11 15:33:34 -196.761345* 0.0002 FIRE: 12 15:33:34 -196.761346* 0.0002 FIRE: 13 15:33:34 -196.761346* 0.0003 FIRE: 14 15:33:35 -196.761346* 0.0003 FIRE: 15 15:33:35 -196.761346* 0.0003 FIRE: 16 15:33:35 -196.761346* 0.0002 FIRE: 17 15:33:35 -196.761346* 0.0002 FIRE: 18 15:33:35 -196.761346* 0.0002 FIRE: 19 15:33:35 -196.761346* 0.0002 FIRE: 20 15:33:35 -196.761347* 0.0002 Optimization terminated successfully. Current function value: -12.538463 Iterations: 198 Function evaluations: 443 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): -12.53846253667973 Vacancy Formation Energy (unrelaxed): 0.739850939649557 Unrelaxed Cell Volume: 14054.556741632294 Relaxed Cell Volume: 14107.859575591669 Relaxation Volume: -53.302833959374766 Relaxed Cell Vector: [21.52693594846892, 8.57706864943635e-07, 30.443663690027883, -1.7734313879190687e-06, 6.347681210357201e-07, 21.526935971044693] Unrelaxed Cell Vector: [24.132689088582993, 0.0, 24.132689088582993, 0.0, 0.0, 24.132689088582993] Relaxed Cell: [[ 2.15269359e+01 0.00000000e+00 0.00000000e+00] [ 8.57706865e-07 3.04436637e+01 0.00000000e+00] [-1.77343139e-06 6.34768121e-07 2.15269360e+01]] Unrelaxed Cell: [[24.13268909 0. 0. ] [ 0. 24.13268909 0. ] [ 0. 0. 24.13268909]] Supercell Size: 6 Unrelaxed Cell: [[28.95922691 0. 0. ] [ 0. 28.95922691 0. ] [ 0. 0. 28.95922691]] Unrelaxed Cell Vector: [28.95922690629959, 0.0, 28.95922690629959, 0.0, 0.0, 28.95922690629959] Unrelaxed Cell Energy: -319.6156059286085 Energy of Unrelaxed Cell With Vacancy: -319.6156059286085 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:34:08 -318.135904* 0.1409 FIRE: 1 15:34:08 -318.138268* 0.1377 FIRE: 2 15:34:08 -318.142839* 0.1313 FIRE: 3 15:34:08 -318.149329* 0.1219 FIRE: 4 15:34:08 -318.157346* 0.1101 FIRE: 5 15:34:08 -318.166452* 0.1045 FIRE: 6 15:34:08 -318.176215* 0.0981 FIRE: 7 15:34:08 -318.186263* 0.0910 FIRE: 8 15:34:08 -318.197375* 0.0826 FIRE: 9 15:34:08 -318.209379* 0.0728 FIRE: 10 15:34:09 -318.222124* 0.0617 FIRE: 11 15:34:09 -318.235458* 0.0494 FIRE: 12 15:34:09 -318.249117* 0.0408 FIRE: 13 15:34:09 -318.262596* 0.0351 FIRE: 14 15:34:09 -318.275257* 0.0275 FIRE: 15 15:34:09 -318.286711* 0.0228 FIRE: 16 15:34:09 -318.296972* 0.0193 FIRE: 17 15:34:09 -318.306172* 0.0214 FIRE: 18 15:34:09 -318.314568* 0.0228 FIRE: 19 15:34:09 -318.322304* 0.0171 FIRE: 20 15:34:09 -318.327958* 0.0140 FIRE: 21 15:34:09 -318.329041* 0.0151 FIRE: 22 15:34:09 -318.329508* 0.0138 FIRE: 23 15:34:10 -318.330320* 0.0114 FIRE: 24 15:34:10 -318.331296* 0.0089 FIRE: 25 15:34:10 -318.332288* 0.0080 FIRE: 26 15:34:10 -318.333230* 0.0072 FIRE: 27 15:34:10 -318.334116* 0.0067 FIRE: 28 15:34:10 -318.334931* 0.0062 FIRE: 29 15:34:10 -318.335687* 0.0066 FIRE: 30 15:34:10 -318.336269* 0.0058 FIRE: 31 15:34:10 -318.336608* 0.0041 FIRE: 32 15:34:10 -318.336681* 0.0039 FIRE: 33 15:34:10 -318.336703* 0.0036 FIRE: 34 15:34:10 -318.336743* 0.0032 FIRE: 35 15:34:10 -318.336795* 0.0026 FIRE: 36 15:34:11 -318.336852* 0.0022 FIRE: 37 15:34:11 -318.336907* 0.0022 FIRE: 38 15:34:11 -318.336956* 0.0022 FIRE: 39 15:34:11 -318.336997* 0.0021 FIRE: 40 15:34:11 -318.337036* 0.0019 FIRE: 41 15:34:11 -318.337073* 0.0019 FIRE: 42 15:34:11 -318.337107* 0.0021 FIRE: 43 15:34:11 -318.337134* 0.0017 FIRE: 44 15:34:11 -318.337152* 0.0014 FIRE: 45 15:34:11 -318.337162* 0.0014 FIRE: 46 15:34:11 -318.337175* 0.0014 FIRE: 47 15:34:11 -318.337193* 0.0019 FIRE: 48 15:34:11 -318.337210* 0.0014 FIRE: 49 15:34:12 -318.337214* 0.0013 FIRE: 50 15:34:12 -318.337217* 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: -21.089655 Iterations: 479 Function evaluations: 857 Current VFE: -21.08965534947538 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24395.293989040067 Current Relaxation Volume: -109.01993949944517 Current Cell: [[ 3.64448977e+01 0.00000000e+00 0.00000000e+00] [-1.35962892e-04 2.58722771e+01 0.00000000e+00] [-3.87241475e-04 -5.24908955e-04 2.58722779e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:35:21 -339.965410* 0.6103 FIRE: 1 15:35:21 -340.016758* 0.5856 FIRE: 2 15:35:21 -340.113024* 0.5379 FIRE: 3 15:35:21 -340.242660* 0.4730 FIRE: 4 15:35:21 -340.391351* 0.3970 FIRE: 5 15:35:21 -340.544458* 0.3165 FIRE: 6 15:35:21 -340.689029* 0.2596 FIRE: 7 15:35:21 -340.815102* 0.2158 FIRE: 8 15:35:21 -340.925423* 0.1620 FIRE: 9 15:35:21 -341.007897* 0.1045 FIRE: 10 15:35:22 -341.053562* 0.0987 FIRE: 11 15:35:22 -341.060283* 0.1127 FIRE: 12 15:35:22 -341.062159* 0.1109 FIRE: 13 15:35:22 -341.065800* 0.1074 FIRE: 14 15:35:22 -341.070992* 0.1021 FIRE: 15 15:35:22 -341.077432* 0.0953 FIRE: 16 15:35:22 -341.084751* 0.0871 FIRE: 17 15:35:22 -341.092541* 0.0777 FIRE: 18 15:35:22 -341.100379* 0.0674 FIRE: 19 15:35:22 -341.108618* 0.0553 FIRE: 20 15:35:22 -341.116643* 0.0467 FIRE: 21 15:35:22 -341.123643* 0.0411 FIRE: 22 15:35:22 -341.128747* 0.0338 FIRE: 23 15:35:22 -341.131388* 0.0317 FIRE: 24 15:35:23 -341.131756* 0.0424 FIRE: 25 15:35:23 -341.131909* 0.0419 FIRE: 26 15:35:23 -341.132210* 0.0409 FIRE: 27 15:35:23 -341.132644* 0.0395 FIRE: 28 15:35:23 -341.133192* 0.0376 FIRE: 29 15:35:23 -341.133831* 0.0354 FIRE: 30 15:35:23 -341.134534* 0.0327 FIRE: 31 15:35:23 -341.135274* 0.0298 FIRE: 32 15:35:23 -341.136100* 0.0264 FIRE: 33 15:35:23 -341.136983* 0.0223 FIRE: 34 15:35:23 -341.137878* 0.0179 FIRE: 35 15:35:23 -341.138730* 0.0136 FIRE: 36 15:35:23 -341.139488* 0.0143 FIRE: 37 15:35:24 -341.140136* 0.0157 FIRE: 38 15:35:24 -341.140703* 0.0160 FIRE: 39 15:35:24 -341.141258* 0.0150 FIRE: 40 15:35:24 -341.141868* 0.0131 FIRE: 41 15:35:24 -341.142547* 0.0114 FIRE: 42 15:35:24 -341.143217* 0.0076 FIRE: 43 15:35:24 -341.143698* 0.0064 FIRE: 44 15:35:24 -341.143785* 0.0071 FIRE: 45 15:35:24 -341.143802* 0.0069 FIRE: 46 15:35:24 -341.143834* 0.0066 FIRE: 47 15:35:24 -341.143875* 0.0060 FIRE: 48 15:35:24 -341.143920* 0.0053 FIRE: 49 15:35:24 -341.143964* 0.0045 FIRE: 50 15:35:25 -341.144001* 0.0037 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282824 Iterations: 194 Function evaluations: 413 Current VFE: -22.282824038171725 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24378.461689130767 Current Relaxation Volume: -92.18763959014541 Current Cell: [[ 3.65323777e+01 0.00000000e+00 0.00000000e+00] [-1.39659983e-04 2.58323656e+01 0.00000000e+00] [-3.84946159e-04 -5.25916266e-04 2.58323657e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:35:57 -341.158579* 0.0037 FIRE: 1 15:35:57 -341.158582* 0.0036 FIRE: 2 15:35:57 -341.158587* 0.0036 FIRE: 3 15:35:57 -341.158594* 0.0034 FIRE: 4 15:35:57 -341.158604* 0.0033 FIRE: 5 15:35:57 -341.158615* 0.0031 FIRE: 6 15:35:57 -341.158627* 0.0028 FIRE: 7 15:35:57 -341.158639* 0.0026 FIRE: 8 15:35:57 -341.158654* 0.0023 FIRE: 9 15:35:57 -341.158670* 0.0020 FIRE: 10 15:35:57 -341.158686* 0.0016 FIRE: 11 15:35:57 -341.158704* 0.0012 FIRE: 12 15:35:58 -341.158721* 0.0008 Relaxation Completed. Steps: 12 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282967 Iterations: 318 Function evaluations: 580 Current VFE: -22.282966938825098 Energy of Supercell: -319.6156059286085 Unrelaxed Cell Volume: 24286.27404954062 Current Relaxed Cell Volume: 24378.425212496604 Current Relaxation Volume: -92.15116295598273 Current Cell: [[ 3.65324205e+01 0.00000000e+00 0.00000000e+00] [-8.50825443e-08 2.58323313e+01 0.00000000e+00] [-8.36241072e-07 -1.18348753e-06 2.58323310e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:36:42 -341.158722* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -22.282967 Iterations: 102 Function evaluations: 257 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:02 -341.158722* 0.0008 FIRE: 1 15:37:03 -341.158722* 0.0008 FIRE: 2 15:37:03 -341.158724* 0.0008 FIRE: 3 15:37:03 -341.158725* 0.0008 FIRE: 4 15:37:03 -341.158727* 0.0008 FIRE: 5 15:37:03 -341.158729* 0.0008 FIRE: 6 15:37:03 -341.158732* 0.0008 FIRE: 7 15:37:03 -341.158735* 0.0009 FIRE: 8 15:37:03 -341.158738* 0.0009 FIRE: 9 15:37:03 -341.158742* 0.0009 FIRE: 10 15:37:03 -341.158746* 0.0008 FIRE: 11 15:37:03 -341.158751* 0.0008 FIRE: 12 15:37:03 -341.158757* 0.0007 FIRE: 13 15:37:03 -341.158762* 0.0006 FIRE: 14 15:37:03 -341.158767* 0.0004 FIRE: 15 15:37:04 -341.158771* 0.0003 FIRE: 16 15:37:04 -341.158774* 0.0002 FIRE: 17 15:37:04 -341.158775* 0.0002 FIRE: 18 15:37:04 -341.158775* 0.0002 FIRE: 19 15:37:04 -341.158775* 0.0002 FIRE: 20 15:37:04 -341.158775* 0.0002 Optimization terminated successfully. Current function value: -22.283020 Iterations: 163 Function evaluations: 414 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): -22.283020236387813 Vacancy Formation Energy (unrelaxed): 0.7398509396496138 Unrelaxed Cell Volume: 24286.27404954062 Relaxed Cell Volume: 24378.425212496604 Relaxation Volume: -92.15116295598273 Relaxed Cell Vector: [36.532408898846626, -8.41628336680874e-08, 25.832338767709274, -8.56809238436052e-07, -1.1907332965401622e-06, 25.83233879174704] Unrelaxed Cell Vector: [28.95922690629959, 0.0, 28.95922690629959, 0.0, 0.0, 28.95922690629959] Relaxed Cell: [[ 3.65324089e+01 0.00000000e+00 0.00000000e+00] [-8.41628337e-08 2.58323388e+01 0.00000000e+00] [-8.56809238e-07 -1.19073330e-06 2.58323388e+01]] Unrelaxed Cell: [[28.95922691 0. 0. ] [ 0. 28.95922691 0. ] [ 0. 0. 28.95922691]] Supercell Size: 7 Unrelaxed Cell: [[33.78576472 0. 0. ] [ 0. 33.78576472 0. ] [ 0. 0. 33.78576472]] Unrelaxed Cell Vector: [33.78576472401619, 0.0, 33.78576472401619, 0.0, 0.0, 33.78576472401619] Unrelaxed Cell Energy: -507.53774459959595 Energy of Unrelaxed Cell With Vacancy: -507.53774459959595 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:37:35 -506.058043* 0.1409 FIRE: 1 15:37:35 -506.060406* 0.1377 FIRE: 2 15:37:35 -506.064978* 0.1313 FIRE: 3 15:37:35 -506.071468* 0.1219 FIRE: 4 15:37:35 -506.079485* 0.1101 FIRE: 5 15:37:35 -506.088591* 0.1045 FIRE: 6 15:37:36 -506.098354* 0.0981 FIRE: 7 15:37:36 -506.108402* 0.0910 FIRE: 8 15:37:36 -506.119514* 0.0826 FIRE: 9 15:37:36 -506.131517* 0.0728 FIRE: 10 15:37:36 -506.144262* 0.0617 FIRE: 11 15:37:36 -506.157597* 0.0494 FIRE: 12 15:37:36 -506.171255* 0.0408 FIRE: 13 15:37:36 -506.184734* 0.0351 FIRE: 14 15:37:36 -506.197395* 0.0275 FIRE: 15 15:37:36 -506.208848* 0.0228 FIRE: 16 15:37:36 -506.219112* 0.0193 FIRE: 17 15:37:36 -506.228353* 0.0214 FIRE: 18 15:37:36 -506.237013* 0.0227 FIRE: 19 15:37:37 -506.245895* 0.0172 FIRE: 20 15:37:37 -506.255066* 0.0143 FIRE: 21 15:37:37 -506.263565* 0.0112 FIRE: 22 15:37:37 -506.269102* 0.0115 FIRE: 23 15:37:37 -506.268625* 0.0117 FIRE: 24 15:37:37 -506.269384* 0.0100 FIRE: 25 15:37:37 -506.270643* 0.0078 FIRE: 26 15:37:37 -506.272065* 0.0098 FIRE: 27 15:37:37 -506.273446* 0.0106 FIRE: 28 15:37:37 -506.274730* 0.0091 FIRE: 29 15:37:37 -506.275866* 0.0053 FIRE: 30 15:37:37 -506.276760* 0.0049 FIRE: 31 15:37:37 -506.277444* 0.0065 FIRE: 32 15:37:37 -506.277952* 0.0061 FIRE: 33 15:37:38 -506.278299* 0.0046 FIRE: 34 15:37:38 -506.278425* 0.0051 FIRE: 35 15:37:38 -506.278473* 0.0046 FIRE: 36 15:37:38 -506.278555* 0.0035 FIRE: 37 15:37:38 -506.278655* 0.0031 FIRE: 38 15:37:38 -506.278755* 0.0034 FIRE: 39 15:37:38 -506.278846* 0.0040 FIRE: 40 15:37:38 -506.278927* 0.0038 FIRE: 41 15:37:38 -506.278998* 0.0027 FIRE: 42 15:37:38 -506.279058* 0.0012 FIRE: 43 15:37:38 -506.279095* 0.0018 FIRE: 44 15:37:38 -506.279107* 0.0036 FIRE: 45 15:37:38 -506.279109* 0.0034 FIRE: 46 15:37:39 -506.279114* 0.0031 FIRE: 47 15:37:39 -506.279121* 0.0026 FIRE: 48 15:37:39 -506.279129* 0.0020 FIRE: 49 15:37:39 -506.279136* 0.0014 FIRE: 50 15:37:39 -506.279144* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -34.0861035119338 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38741.52909719583 Current Relaxation Volume: -175.8253981567832 Current Cell: [[3.01815001e+01 0.00000000e+00 0.00000000e+00] [4.40867507e-03 4.25299723e+01 0.00000000e+00] [2.83807521e-03 1.65165598e-03 3.01815011e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:39:12 -540.883997* 0.6884 FIRE: 1 15:39:12 -540.959532* 0.6573 FIRE: 2 15:39:13 -541.101102* 0.5999 FIRE: 3 15:39:13 -541.291816* 0.5219 FIRE: 4 15:39:13 -541.510898* 0.4324 FIRE: 5 15:39:13 -541.737331* 0.3398 FIRE: 6 15:39:13 -541.952728* 0.2777 FIRE: 7 15:39:13 -542.142801* 0.2347 FIRE: 8 15:39:13 -542.312132* 0.1813 FIRE: 9 15:39:13 -542.440093* 0.1282 FIRE: 10 15:39:13 -542.514504* 0.1077 FIRE: 11 15:39:13 -542.544768* 0.1101 FIRE: 12 15:39:13 -542.547065* 0.1082 FIRE: 13 15:39:13 -542.551526* 0.1047 FIRE: 14 15:39:13 -542.557891* 0.0994 FIRE: 15 15:39:14 -542.565800* 0.0927 FIRE: 16 15:39:14 -542.574811* 0.0845 FIRE: 17 15:39:14 -542.584437* 0.0753 FIRE: 18 15:39:14 -542.594182* 0.0652 FIRE: 19 15:39:14 -542.604533* 0.0538 FIRE: 20 15:39:14 -542.614821* 0.0419 FIRE: 21 15:39:14 -542.624178* 0.0342 FIRE: 22 15:39:14 -542.631723* 0.0304 FIRE: 23 15:39:14 -542.636913* 0.0373 FIRE: 24 15:39:14 -542.639913* 0.0463 FIRE: 25 15:39:14 -542.641560* 0.0521 FIRE: 26 15:39:14 -542.641873* 0.0514 FIRE: 27 15:39:14 -542.642482* 0.0498 FIRE: 28 15:39:15 -542.643351* 0.0476 FIRE: 29 15:39:15 -542.644435* 0.0447 FIRE: 30 15:39:15 -542.645673* 0.0412 FIRE: 31 15:39:15 -542.647001* 0.0372 FIRE: 32 15:39:15 -542.648352* 0.0327 FIRE: 33 15:39:15 -542.649797* 0.0276 FIRE: 34 15:39:15 -542.651246* 0.0218 FIRE: 35 15:39:15 -542.652584* 0.0159 FIRE: 36 15:39:15 -542.653698* 0.0149 FIRE: 37 15:39:15 -542.654526* 0.0163 FIRE: 38 15:39:15 -542.655117* 0.0167 FIRE: 39 15:39:15 -542.655627* 0.0171 FIRE: 40 15:39:15 -542.656240* 0.0182 FIRE: 41 15:39:15 -542.657081* 0.0168 FIRE: 42 15:39:16 -542.658123* 0.0127 FIRE: 43 15:39:16 -542.659146* 0.0085 FIRE: 44 15:39:16 -542.659788* 0.0085 FIRE: 45 15:39:16 -542.659758* 0.0093 FIRE: 46 15:39:16 -542.659803* 0.0089 FIRE: 47 15:39:16 -542.659886* 0.0082 FIRE: 48 15:39:16 -542.659991* 0.0072 FIRE: 49 15:39:16 -542.660103* 0.0060 FIRE: 50 15:39:16 -542.660203* 0.0045 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Current VFE: -35.882209287194826 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38712.10608400342 Current Relaxation Volume: -146.40238496437087 Current Cell: [[ 3.01377252e+01 0.00000000e+00 0.00000000e+00] [ 5.45244939e-06 4.26212284e+01 0.00000000e+00] [ 6.54483652e-06 -2.55332885e-06 3.01377182e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:40:49 -542.680103* 0.0041 FIRE: 1 15:40:49 -542.680109* 0.0041 FIRE: 2 15:40:49 -542.680121* 0.0040 FIRE: 3 15:40:49 -542.680138* 0.0039 FIRE: 4 15:40:49 -542.680159* 0.0037 FIRE: 5 15:40:49 -542.680183* 0.0035 FIRE: 6 15:40:49 -542.680208* 0.0033 FIRE: 7 15:40:49 -542.680233* 0.0031 FIRE: 8 15:40:49 -542.680260* 0.0028 FIRE: 9 15:40:49 -542.680288* 0.0024 FIRE: 10 15:40:49 -542.680315* 0.0020 FIRE: 11 15:40:49 -542.680342* 0.0016 FIRE: 12 15:40:50 -542.680367* 0.0011 FIRE: 13 15:40:50 -542.680391* 0.0008 Relaxation Completed. Steps: 13 Cell Size Relaxation... Optimization terminated successfully. Current function value: -35.882497 Iterations: 141 Function evaluations: 322 Current VFE: -35.88249689138564 Energy of Supercell: -507.53774459959595 Unrelaxed Cell Volume: 38565.70369903905 Current Relaxed Cell Volume: 38712.07983443747 Current Relaxation Volume: -146.37613539842278 Current Cell: [[ 3.01377270e+01 0.00000000e+00 0.00000000e+00] [ 5.52770541e-06 4.26211848e+01 0.00000000e+00] [ 6.50807542e-06 -2.60505399e-06 3.01377268e+01]] ========== Loop: 3 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:14 -542.680391* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: -35.882497 Iterations: 128 Function evaluations: 299 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 15:41:36 -542.680391* 0.0008 FIRE: 1 15:41:36 -542.680391* 0.0007 FIRE: 2 15:41:36 -542.680393* 0.0007 FIRE: 3 15:41:37 -542.680395* 0.0007 FIRE: 4 15:41:37 -542.680398* 0.0006 FIRE: 5 15:41:37 -542.680401* 0.0006 FIRE: 6 15:41:37 -542.680405* 0.0006 FIRE: 7 15:41:37 -542.680408* 0.0006 FIRE: 8 15:41:37 -542.680412* 0.0006 FIRE: 9 15:41:37 -542.680416* 0.0006 FIRE: 10 15:41:37 -542.680420* 0.0006 FIRE: 11 15:41:37 -542.680425* 0.0006 FIRE: 12 15:41:37 -542.680431* 0.0005 FIRE: 13 15:41:37 -542.680437* 0.0005 FIRE: 14 15:41:37 -542.680444* 0.0004 FIRE: 15 15:41:37 -542.680450* 0.0004 FIRE: 16 15:41:37 -542.680456* 0.0003 FIRE: 17 15:41:38 -542.680459* 0.0003 FIRE: 18 15:41:38 -542.680461* 0.0002 FIRE: 19 15:41:38 -542.680462* 0.0002 FIRE: 20 15:41:38 -542.680462* 0.0002 Optimization terminated successfully. Current function value: -35.882568 Iterations: 188 Function evaluations: 439 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): -35.882568016849575 Vacancy Formation Energy (unrelaxed): 0.739850939649557 Unrelaxed Cell Volume: 38565.70369903905 Relaxed Cell Volume: 38712.07983443747 Relaxation Volume: -146.37613539842278 Relaxed Cell Vector: [30.137731263662005, 5.623994675159843e-06, 42.621174484460525, 6.352519866706605e-06, -2.6927086703955203e-06, 30.137731303110428] Unrelaxed Cell Vector: [33.78576472401619, 0.0, 33.78576472401619, 0.0, 0.0, 33.78576472401619] Relaxed Cell: [[ 3.01377313e+01 0.00000000e+00 0.00000000e+00] [ 5.62399468e-06 4.26211745e+01 0.00000000e+00] [ 6.35251987e-06 -2.69270867e-06 3.01377313e+01]] Unrelaxed Cell: [[33.78576472 0. 0. ] [ 0. 33.78576472 0. ] [ 0. 0. 33.78576472]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.739850939649557, 0.7398509396496138, 0.739850939649557] Formation Energy By Size: [-12.53846253667973, -22.283020236387813, -35.882568016849575] Relaxation Volume By Size: [-53.302833959374766, -92.15116295598273, -146.37613539842278] [Extrapolation] Fitting with 2 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, -1.68638287e-11]), 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: [-12.53846254 -22.28302024] Fitting Results: (array([ -35.66840169, 2891.24239442]), 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: [-53.30283396 -92.15116296] Fitting Results: (array([ -145.51425224, 11526.42728471]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with data beginning 1 Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.73985094 0.73985094] Fitting Results: (array([7.3985094e-01, 3.3157208e-11]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-22.28302024 -35.88256802] Fitting Results: (array([ -59.01250755, 7933.56925952]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -92.15116296 -146.3761354 ] Fitting Results: (array([ -238.60128538, 31633.22644343]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting with 3 points, including orders [0, 3] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, -2.35280393e-12]), array([2.08147567e-27]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([ -46.13350766, 4354.84832246]), array([21.1367754]), 2, array([1.73207406, 0.00365829])) Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([ -187.24494316, 17362.70708765]), array([336.09544153]), 2, array([1.73207406, 0.00365829])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 3.01526747e-10, -1.29544275e-09]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-8.34861669e+01, 3.49769629e+04, -1.30542499e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04] [1.00000000e+00 2.91545190e-03 4.16493128e-04]] Data for Fitting: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-3.36192530e+02, 1.39471552e+05, -5.20551698e+05]), array([], dtype=float64), 3, array([1.73207481e+00, 3.75760407e-03, 3.42874264e-05])) Fitting with 3 points, including orders [0, 3, 5] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 1.55582017e-10, -3.03684995e-09]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-7.67706723e+01, 2.02700297e+04, -3.06025088e+05]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fit with Size: [5 6 7] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04] [1.00000000e+00 2.91545190e-03 5.94990183e-05]] Data for Fitting: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-3.09413802e+02, 8.08261367e+04, -1.22030664e+06]), array([], dtype=float64), 3, array([1.73207409e+00, 3.66323826e-03, 1.50029206e-05])) Fitting with 3 points, including orders [0, 3, 6] Fit with data beginning 0 Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [0.73985094 0.73985094 0.73985094] Fitting Results: (array([ 7.39850940e-01, 1.07412875e-10, -9.84112929e-09]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [-12.53846254 -22.28302024 -35.88256802] Fitting Results: (array([-7.23978893e+01, 1.54159977e+04, -9.91696167e+05]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) Fit with Size: [5 6 7] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05] [1.00000000e+00 2.91545190e-03 8.49985975e-06]] Data for Fitting: [ -53.30283396 -92.15116296 -146.3761354 ] Fitting Results: (array([-2.91976878e+02, 6.14701826e+04, -3.95449089e+06]), array([], dtype=float64), 3, array([1.73207406e+00, 3.65852192e-03, 4.63568288e-06])) [Fitting Results Summary] Sizes: [5, 6, 7] 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: [[0.7398509396496918, 0.7398509396494601], [0.7398509396495883], [0.7398509396492172], [0.7398509396492841], [0.7398509396493277]] Formation Energy Fits By Size: [[-35.66840169203078, -59.01250754897352], [-46.13350766336946], [-83.48616691512309], [-76.77067233931976], [-72.39788934767915]] Relaxation Volume Fits By Size: [[-145.51425223703762, -238.60128537926568], [-187.24494316008307], [-336.1925298025691], [-309.4138015884687], [-291.976877777332]] [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" 0.7398509396494601 "source-unit" "eV" "source-std-uncert-value" 7.112546393273078e-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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7398509396495516 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "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" -59.01250754897352 "source-unit" "eV" "source-std-uncert-value" 24.473659366252928 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.7398509396495516 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" -238.60128537926568 "source-unit" "angstrom^3" "source-std-uncert-value" 97.59124444112261 } "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" [ "bcc" ] } "host-a" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-b" { "source-value" 4.8265378177165985 "source-unit" "angstrom" } "host-c" { "source-value" 4.8265378177165985 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } } ]