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: Rb bcc Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 [5.487757369875908] CELL_SIZE_MIN: 5 CELL_SIZE_MAX: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Supercell Size: 5 Unrelaxed Cell: [[27.43878685 0. 0. ] [ 0. 27.43878685 0. ] [ 0. 0. 27.43878685]] Unrelaxed Cell Vector: [27.43878684937954, 0.0, 27.43878684937954, 0.0, 0.0, 27.43878684937954] Unrelaxed Cell Energy: -211.41605186788274 Energy of Unrelaxed Cell With Vacancy: -211.41605186788274 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:48:54 -209.724723* 0.0990 FIRE: 1 13:48:54 -209.725894* 0.0979 FIRE: 2 13:48:54 -209.728195* 0.0958 FIRE: 3 13:48:55 -209.731543* 0.0926 FIRE: 4 13:48:55 -209.735824* 0.0885 FIRE: 5 13:48:55 -209.740893* 0.0834 FIRE: 6 13:48:55 -209.746582* 0.0774 FIRE: 7 13:48:55 -209.752713* 0.0707 FIRE: 8 13:48:55 -209.759789* 0.0651 FIRE: 9 13:48:55 -209.767685* 0.0593 FIRE: 10 13:48:55 -209.776158* 0.0523 FIRE: 11 13:48:55 -209.784832* 0.0442 FIRE: 12 13:48:55 -209.793205* 0.0347 FIRE: 13 13:48:55 -209.800689* 0.0240 FIRE: 14 13:48:55 -209.806663* 0.0218 FIRE: 15 13:48:55 -209.810537* 0.0175 FIRE: 16 13:48:55 -209.811892* 0.0195 FIRE: 17 13:48:56 -209.812011* 0.0192 FIRE: 18 13:48:56 -209.812242* 0.0185 FIRE: 19 13:48:56 -209.812571* 0.0175 FIRE: 20 13:48:56 -209.812981* 0.0161 FIRE: 21 13:48:56 -209.813446* 0.0145 FIRE: 22 13:48:56 -209.813943* 0.0127 FIRE: 23 13:48:56 -209.814444* 0.0107 FIRE: 24 13:48:56 -209.814972* 0.0083 FIRE: 25 13:48:56 -209.815488* 0.0055 FIRE: 26 13:48:56 -209.815943* 0.0041 FIRE: 27 13:48:56 -209.816279* 0.0037 FIRE: 28 13:48:56 -209.816458* 0.0038 FIRE: 29 13:48:56 -209.816480* 0.0060 FIRE: 30 13:48:56 -209.816488* 0.0059 FIRE: 31 13:48:57 -209.816504* 0.0057 FIRE: 32 13:48:57 -209.816528* 0.0055 FIRE: 33 13:48:57 -209.816557* 0.0051 FIRE: 34 13:48:57 -209.816590* 0.0047 FIRE: 35 13:48:57 -209.816626* 0.0042 FIRE: 36 13:48:57 -209.816663* 0.0037 FIRE: 37 13:48:57 -209.816702* 0.0034 FIRE: 38 13:48:57 -209.816742* 0.0029 FIRE: 39 13:48:57 -209.816779* 0.0024 FIRE: 40 13:48:57 -209.816810* 0.0018 FIRE: 41 13:48:57 -209.816831* 0.0016 FIRE: 42 13:48:57 -209.816841* 0.0017 FIRE: 43 13:48:57 -209.816845* 0.0019 FIRE: 44 13:48:57 -209.816847* 0.0019 FIRE: 45 13:48:58 -209.816849* 0.0018 FIRE: 46 13:48:58 -209.816852* 0.0017 FIRE: 47 13:48:58 -209.816856* 0.0016 FIRE: 48 13:48:58 -209.816860* 0.0014 FIRE: 49 13:48:58 -209.816865* 0.0013 FIRE: 50 13:48:58 -209.816870* 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: 0.753365 Iterations: 500 Function evaluations: 864 Current VFE: 0.7533648919637699 Energy of Supercell: -211.41605186788274 Unrelaxed Cell Volume: 20658.306566770334 Current Relaxed Cell Volume: 20649.123434235054 Current Relaxation Volume: 9.183132535279583 Current Cell: [[ 2.74347207e+01 0.00000000e+00 0.00000000e+00] [ 5.53360392e-08 2.74347202e+01 0.00000000e+00] [-2.48555988e-07 1.59666890e-08 2.74347207e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:50:53 -209.817023* 0.0012 FIRE: 1 13:50:53 -209.817023* 0.0012 FIRE: 2 13:50:54 -209.817024* 0.0012 FIRE: 3 13:50:54 -209.817026* 0.0012 FIRE: 4 13:50:54 -209.817028* 0.0011 FIRE: 5 13:50:54 -209.817030* 0.0011 FIRE: 6 13:50:54 -209.817032* 0.0010 FIRE: 7 13:50:54 -209.817035* 0.0010 Relaxation Completed. Steps: 7 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.753353 Iterations: 151 Function evaluations: 340 Current VFE: 0.7533531581922261 Energy of Supercell: -211.41605186788274 Unrelaxed Cell Volume: 20658.306566770334 Current Relaxed Cell Volume: 20649.105439404422 Current Relaxation Volume: 9.201127365911816 Current Cell: [[ 2.74347125e+01 0.00000000e+00 0.00000000e+00] [ 5.66991793e-08 2.74347124e+01 0.00000000e+00] [-2.45553283e-07 1.61159107e-08 2.74347127e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:51:52 -209.817035* 0.0010 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.753353 Iterations: 121 Function evaluations: 288 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:52:42 -209.817035* 0.0010 FIRE: 1 13:52:42 -209.817035* 0.0010 FIRE: 2 13:52:42 -209.817035* 0.0009 FIRE: 3 13:52:42 -209.817036* 0.0009 FIRE: 4 13:52:42 -209.817037* 0.0009 FIRE: 5 13:52:42 -209.817038* 0.0009 FIRE: 6 13:52:42 -209.817040* 0.0008 FIRE: 7 13:52:42 -209.817041* 0.0008 FIRE: 8 13:52:43 -209.817043* 0.0007 FIRE: 9 13:52:43 -209.817045* 0.0007 FIRE: 10 13:52:43 -209.817047* 0.0006 FIRE: 11 13:52:43 -209.817049* 0.0005 FIRE: 12 13:52:43 -209.817051* 0.0004 FIRE: 13 13:52:43 -209.817053* 0.0004 FIRE: 14 13:52:43 -209.817055* 0.0004 FIRE: 15 13:52:44 -209.817057* 0.0004 FIRE: 16 13:52:44 -209.817059* 0.0003 FIRE: 17 13:52:44 -209.817060* 0.0002 FIRE: 18 13:52:44 -209.817060* 0.0001 FIRE: 19 13:52:44 -209.817060* 0.0001 FIRE: 20 13:52:45 -209.817060* 0.0001 Optimization terminated successfully. Current function value: 0.753328 Iterations: 210 Function evaluations: 480 --------------- Calculation Completed. Number Of Atoms in Supercell: 250 Vacancy Formation Energy (relaxed): 0.7533276553085386 Vacancy Formation Energy (unrelaxed): 0.8456642074716001 Unrelaxed Cell Volume: 20658.306566770334 Relaxed Cell Volume: 20649.105439404422 Relaxation Volume: 9.201127365911816 Relaxed Cell Vector: [27.434653971290416, 5.823900039322075e-08, 27.43465353031136, -2.3783020641235582e-07, 1.676517232948376e-08, 27.434653669294654] Unrelaxed Cell Vector: [27.43878684937954, 0.0, 27.43878684937954, 0.0, 0.0, 27.43878684937954] Relaxed Cell: [[ 2.74346540e+01 0.00000000e+00 0.00000000e+00] [ 5.82390004e-08 2.74346535e+01 0.00000000e+00] [-2.37830206e-07 1.67651723e-08 2.74346537e+01]] Unrelaxed Cell: [[27.43878685 0. 0. ] [ 0. 27.43878685 0. ] [ 0. 0. 27.43878685]] Supercell Size: 6 Unrelaxed Cell: [[32.92654422 0. 0. ] [ 0. 32.92654422 0. ] [ 0. 0. 32.92654422]] Unrelaxed Cell Vector: [32.92654421925545, 0.0, 32.92654421925545, 0.0, 0.0, 32.92654421925545] Unrelaxed Cell Energy: -365.3269376277038 Energy of Unrelaxed Cell With Vacancy: -365.3269376277038 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:53:54 -363.635609* 0.0990 FIRE: 1 13:53:54 -363.636780* 0.0979 FIRE: 2 13:53:54 -363.639080* 0.0958 FIRE: 3 13:53:54 -363.642429* 0.0926 FIRE: 4 13:53:54 -363.646710* 0.0885 FIRE: 5 13:53:55 -363.651778* 0.0834 FIRE: 6 13:53:55 -363.657468* 0.0774 FIRE: 7 13:53:55 -363.663599* 0.0707 FIRE: 8 13:53:55 -363.670675* 0.0651 FIRE: 9 13:53:55 -363.678571* 0.0593 FIRE: 10 13:53:55 -363.687044* 0.0523 FIRE: 11 13:53:56 -363.695718* 0.0442 FIRE: 12 13:53:56 -363.704091* 0.0347 FIRE: 13 13:53:56 -363.711575* 0.0240 FIRE: 14 13:53:56 -363.717548* 0.0218 FIRE: 15 13:53:56 -363.721419* 0.0175 FIRE: 16 13:53:56 -363.722764* 0.0195 FIRE: 17 13:53:57 -363.722882* 0.0192 FIRE: 18 13:53:57 -363.723113* 0.0185 FIRE: 19 13:53:57 -363.723442* 0.0175 FIRE: 20 13:53:57 -363.723851* 0.0161 FIRE: 21 13:53:57 -363.724317* 0.0145 FIRE: 22 13:53:57 -363.724815* 0.0127 FIRE: 23 13:53:58 -363.725319* 0.0107 FIRE: 24 13:53:58 -363.725853* 0.0083 FIRE: 25 13:53:58 -363.726381* 0.0055 FIRE: 26 13:53:58 -363.726857* 0.0042 FIRE: 27 13:53:58 -363.727230* 0.0035 FIRE: 28 13:53:58 -363.727469* 0.0038 FIRE: 29 13:53:59 -363.727579* 0.0060 FIRE: 30 13:53:59 -363.727603* 0.0073 FIRE: 31 13:53:59 -363.727618* 0.0072 FIRE: 32 13:53:59 -363.727647* 0.0069 FIRE: 33 13:53:59 -363.727688* 0.0066 FIRE: 34 13:53:59 -363.727739* 0.0061 FIRE: 35 13:54:00 -363.727797* 0.0056 FIRE: 36 13:54:00 -363.727858* 0.0049 FIRE: 37 13:54:00 -363.727919* 0.0043 FIRE: 38 13:54:00 -363.727983* 0.0037 FIRE: 39 13:54:00 -363.728044* 0.0031 FIRE: 40 13:54:00 -363.728096* 0.0023 FIRE: 41 13:54:01 -363.728133* 0.0014 FIRE: 42 13:54:01 -363.728151* 0.0017 FIRE: 43 13:54:01 -363.728155* 0.0019 FIRE: 44 13:54:01 -363.728156* 0.0019 FIRE: 45 13:54:01 -363.728159* 0.0018 FIRE: 46 13:54:01 -363.728163* 0.0017 FIRE: 47 13:54:02 -363.728168* 0.0017 FIRE: 48 13:54:02 -363.728174* 0.0016 FIRE: 49 13:54:02 -363.728181* 0.0015 FIRE: 50 13:54:02 -363.728188* 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: 0.752996 Iterations: 455 Function evaluations: 806 Current VFE: 0.752995990176089 Energy of Supercell: -365.3269376277038 Unrelaxed Cell Volume: 35697.553747379105 Current Relaxed Cell Volume: 35688.32826122822 Current Relaxation Volume: 9.225486150884535 Current Cell: [[ 3.29237079e+01 0.00000000e+00 0.00000000e+00] [-6.03955647e-07 3.29237071e+01 0.00000000e+00] [ 2.24708625e-07 5.67078213e-07 3.29237075e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:16 -363.728277* 0.0014 FIRE: 1 13:55:16 -363.728278* 0.0014 FIRE: 2 13:55:16 -363.728280* 0.0014 FIRE: 3 13:55:16 -363.728282* 0.0013 FIRE: 4 13:55:16 -363.728284* 0.0013 FIRE: 5 13:55:16 -363.728287* 0.0012 FIRE: 6 13:55:16 -363.728291* 0.0012 FIRE: 7 13:55:16 -363.728294* 0.0011 FIRE: 8 13:55:16 -363.728298* 0.0010 FIRE: 9 13:55:16 -363.728303* 0.0009 Relaxation Completed. Steps: 9 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752970 Iterations: 153 Function evaluations: 340 Current VFE: 0.7529703245227779 Energy of Supercell: -365.3269376277038 Unrelaxed Cell Volume: 35697.553747379105 Current Relaxed Cell Volume: 35688.305254226834 Current Relaxation Volume: 9.248493152270385 Current Cell: [[ 3.29237009e+01 0.00000000e+00 0.00000000e+00] [-6.22869292e-07 3.29236997e+01 0.00000000e+00] [ 2.21674125e-07 5.74153248e-07 3.29237007e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:55:41 -363.728303* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752970 Iterations: 123 Function evaluations: 293 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:03 -363.728303* 0.0009 FIRE: 1 13:56:04 -363.728303* 0.0009 FIRE: 2 13:56:04 -363.728304* 0.0009 FIRE: 3 13:56:04 -363.728305* 0.0009 FIRE: 4 13:56:04 -363.728306* 0.0009 FIRE: 5 13:56:04 -363.728307* 0.0009 FIRE: 6 13:56:04 -363.728309* 0.0008 FIRE: 7 13:56:04 -363.728310* 0.0008 FIRE: 8 13:56:04 -363.728313* 0.0007 FIRE: 9 13:56:05 -363.728315* 0.0007 FIRE: 10 13:56:05 -363.728318* 0.0006 FIRE: 11 13:56:05 -363.728321* 0.0006 FIRE: 12 13:56:05 -363.728324* 0.0005 FIRE: 13 13:56:05 -363.728328* 0.0004 FIRE: 14 13:56:05 -363.728332* 0.0004 FIRE: 15 13:56:05 -363.728335* 0.0004 FIRE: 16 13:56:05 -363.728339* 0.0003 FIRE: 17 13:56:05 -363.728342* 0.0002 FIRE: 18 13:56:05 -363.728344* 0.0001 FIRE: 19 13:56:05 -363.728344* 0.0001 FIRE: 20 13:56:05 -363.728344* 0.0001 Optimization terminated successfully. Current function value: 0.752929 Iterations: 202 Function evaluations: 467 --------------- Calculation Completed. Number Of Atoms in Supercell: 432 Vacancy Formation Energy (relaxed): 0.7529290693901203 Vacancy Formation Energy (unrelaxed): 0.8456642074715432 Unrelaxed Cell Volume: 35697.553747379105 Relaxed Cell Volume: 35688.305254226834 Relaxation Volume: 9.248493152270385 Relaxed Cell Vector: [32.92365478323565, -6.122485079908058e-07, 32.923654332293864, 2.279024071760383e-07, 5.819024100080387e-07, 32.92365433473521] Unrelaxed Cell Vector: [32.92654421925545, 0.0, 32.92654421925545, 0.0, 0.0, 32.92654421925545] Relaxed Cell: [[ 3.29236548e+01 0.00000000e+00 0.00000000e+00] [-6.12248508e-07 3.29236543e+01 0.00000000e+00] [ 2.27902407e-07 5.81902410e-07 3.29236543e+01]] Unrelaxed Cell: [[32.92654422 0. 0. ] [ 0. 32.92654422 0. ] [ 0. 0. 32.92654422]] Supercell Size: 7 Unrelaxed Cell: [[38.41430159 0. 0. ] [ 0. 38.41430159 0. ] [ 0. 0. 38.41430159]] Unrelaxed Cell Vector: [38.414301589131355, 0.0, 38.414301589131355, 0.0, 0.0, 38.414301589131355] Unrelaxed Cell Energy: -580.12564632548 Energy of Unrelaxed Cell With Vacancy: -580.12564632548 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:56:39 -578.434318* 0.0990 FIRE: 1 13:56:39 -578.435489* 0.0979 FIRE: 2 13:56:39 -578.437789* 0.0958 FIRE: 3 13:56:39 -578.441138* 0.0926 FIRE: 4 13:56:39 -578.445419* 0.0885 FIRE: 5 13:56:39 -578.450487* 0.0834 FIRE: 6 13:56:39 -578.456176* 0.0774 FIRE: 7 13:56:40 -578.462308* 0.0707 FIRE: 8 13:56:40 -578.469383* 0.0651 FIRE: 9 13:56:40 -578.477280* 0.0593 FIRE: 10 13:56:40 -578.485753* 0.0523 FIRE: 11 13:56:40 -578.494427* 0.0442 FIRE: 12 13:56:40 -578.502800* 0.0347 FIRE: 13 13:56:40 -578.510284* 0.0240 FIRE: 14 13:56:40 -578.516257* 0.0218 FIRE: 15 13:56:40 -578.520128* 0.0175 FIRE: 16 13:56:40 -578.521472* 0.0195 FIRE: 17 13:56:40 -578.521591* 0.0192 FIRE: 18 13:56:40 -578.521821* 0.0185 FIRE: 19 13:56:40 -578.522150* 0.0175 FIRE: 20 13:56:40 -578.522559* 0.0161 FIRE: 21 13:56:41 -578.523025* 0.0145 FIRE: 22 13:56:41 -578.523523* 0.0127 FIRE: 23 13:56:41 -578.524026* 0.0107 FIRE: 24 13:56:41 -578.524559* 0.0083 FIRE: 25 13:56:41 -578.525087* 0.0055 FIRE: 26 13:56:41 -578.525562* 0.0042 FIRE: 27 13:56:41 -578.525936* 0.0035 FIRE: 28 13:56:41 -578.526177* 0.0038 FIRE: 29 13:56:41 -578.526294* 0.0060 FIRE: 30 13:56:41 -578.526333* 0.0073 FIRE: 31 13:56:41 -578.526348* 0.0072 FIRE: 32 13:56:41 -578.526379* 0.0069 FIRE: 33 13:56:41 -578.526423* 0.0066 FIRE: 34 13:56:41 -578.526477* 0.0061 FIRE: 35 13:56:42 -578.526538* 0.0056 FIRE: 36 13:56:42 -578.526604* 0.0049 FIRE: 37 13:56:42 -578.526671* 0.0043 FIRE: 38 13:56:42 -578.526741* 0.0038 FIRE: 39 13:56:42 -578.526810* 0.0031 FIRE: 40 13:56:42 -578.526871* 0.0023 FIRE: 41 13:56:42 -578.526919* 0.0014 FIRE: 42 13:56:42 -578.526949* 0.0017 FIRE: 43 13:56:42 -578.526965* 0.0019 FIRE: 44 13:56:42 -578.526976* 0.0025 FIRE: 45 13:56:42 -578.526990* 0.0027 FIRE: 46 13:56:42 -578.527014* 0.0025 FIRE: 47 13:56:42 -578.527046* 0.0019 FIRE: 48 13:56:43 -578.527075* 0.0015 FIRE: 49 13:56:43 -578.527083* 0.0009 Relaxation Completed. Steps: 49 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752838 Iterations: 476 Function evaluations: 832 Current VFE: 0.7528384567293642 Energy of Supercell: -580.12564632548 Unrelaxed Cell Volume: 56686.39321921775 Current Relaxed Cell Volume: 56676.88456368262 Current Relaxation Volume: 9.508655535129947 Current Cell: [[ 3.84121534e+01 0.00000000e+00 0.00000000e+00] [-1.73409730e-09 3.84121536e+01 0.00000000e+00] [-2.27389865e-07 -8.44170297e-07 3.84121538e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:57:44 -578.527144* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 0.752838 Iterations: 111 Function evaluations: 281 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:58:05 -578.527144* 0.0008 FIRE: 1 13:58:05 -578.527144* 0.0008 FIRE: 2 13:58:05 -578.527145* 0.0007 FIRE: 3 13:58:05 -578.527147* 0.0007 FIRE: 4 13:58:05 -578.527149* 0.0007 FIRE: 5 13:58:05 -578.527152* 0.0007 FIRE: 6 13:58:05 -578.527155* 0.0007 FIRE: 7 13:58:06 -578.527157* 0.0007 FIRE: 8 13:58:06 -578.527161* 0.0007 FIRE: 9 13:58:06 -578.527164* 0.0006 FIRE: 10 13:58:06 -578.527168* 0.0006 FIRE: 11 13:58:06 -578.527171* 0.0005 FIRE: 12 13:58:06 -578.527173* 0.0005 FIRE: 13 13:58:06 -578.527175* 0.0004 FIRE: 14 13:58:06 -578.527176* 0.0004 FIRE: 15 13:58:06 -578.527177* 0.0003 FIRE: 16 13:58:06 -578.527177* 0.0003 FIRE: 17 13:58:06 -578.527177* 0.0003 FIRE: 18 13:58:06 -578.527177* 0.0003 FIRE: 19 13:58:06 -578.527177* 0.0003 FIRE: 20 13:58:07 -578.527178* 0.0003 Optimization terminated successfully. Current function value: 0.752804 Iterations: 201 Function evaluations: 472 --------------- Calculation Completed. Number Of Atoms in Supercell: 686 Vacancy Formation Energy (relaxed): 0.7528044238836173 Vacancy Formation Energy (unrelaxed): 0.8456642074716001 Unrelaxed Cell Volume: 56686.39321921775 Relaxed Cell Volume: 56676.88456368262 Relaxation Volume: 9.508655535129947 Relaxed Cell Vector: [38.41217170068775, -1.7199729111003673e-09, 38.41217220453616, -2.322359306500644e-07, -8.617312834383866e-07, 38.41217182237564] Unrelaxed Cell Vector: [38.414301589131355, 0.0, 38.414301589131355, 0.0, 0.0, 38.414301589131355] Relaxed Cell: [[ 3.84121717e+01 0.00000000e+00 0.00000000e+00] [-1.71997291e-09 3.84121722e+01 0.00000000e+00] [-2.32235931e-07 -8.61731283e-07 3.84121718e+01]] Unrelaxed Cell: [[38.41430159 0. 0. ] [ 0. 38.41430159 0. ] [ 0. 0. 38.41430159]] [Calculation Results Summary] Sizes: [5, 6, 7] Unrelaxed Formation Energy By Size: [0.8456642074716001, 0.8456642074715432, 0.8456642074716001] Formation Energy By Size: [0.7533276553085386, 0.7529290693901203, 0.7528044238836173] Relaxation Volume By Size: [9.201127365911816, 9.248493152270385, 9.508655535129947] [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: [0.84566421 0.84566421] Fitting Results: (array([8.45664207e-01, 1.68638291e-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: [0.75332766 0.75292907] Fitting Results: (array([0.75238156, 0.11826176]), 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: [9.20112737 9.24849315] Fitting Results: (array([ 9.31355605, -14.05358496]), 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: [0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -3.32488011e-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: [0.75292907 0.75280442] Fitting Results: (array([0.75259243, 0.07271446]), 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: [9.24849315 9.50865554] Fitting Results: (array([ 9.95113644, -151.77094977]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([8.45664207e-01, 2.35280511e-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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([0.75247609, 0.10504102]), array([1.72465393e-09]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 9.59938179, -54.02797713]), array([0.01576718]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -3.01526752e-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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([ 0.7528135 , -0.17156829, 1.17918932]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 10.6195675 , -890.38726754, 3565.41125698]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -1.55582019e-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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([ 0.75275284, -0.03872069, 2.7643221 ]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 10.43615213, -488.70762081, 8358.23812853]), 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: [0.84566421 0.84566421 0.84566421] Fitting Results: (array([ 8.45664207e-01, -1.07412870e-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: [0.75332766 0.75292907 0.75280442] Fitting Results: (array([7.52713338e-01, 5.12574456e-03, 8.95798331e+00]), 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: [9.20112737 9.24849315 9.50865554] Fitting Results: (array([ 1.03167215e+01, -3.56133014e+02, 2.70854680e+04]), 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: [[0.8456642074714652, 0.8456642074716971], [0.8456642074715692], [0.8456642074719395], [0.845664207471873], [0.8456642074718299]] Formation Energy Fits By Size: [[0.7523815612604248, 0.7525924283764943], [0.7524760924765299], [0.7528134987401148], [0.7527528377328845], [0.7527133384201119]] Relaxation Volume Fits By Size: [[9.31355604562007, 9.951136438261175], [9.599381787463697], [10.61956749506232], [10.436152131258766], [10.316721525784738]] [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" 0.8456642074716971 "source-unit" "eV" "source-std-uncert-value" 3.403284574687859e-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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8456642074715408 "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" 5.487757369875908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } { "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" 0.7525924283764943 "source-unit" "eV" "source-std-uncert-value" 0.000223674630347155 } "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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" 0.8456642074715408 "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" 5.487757369875908 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 9.951136438261175 "source-unit" "angstrom^3" "source-std-uncert-value" 0.6733374159248129 } "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" 5.487757369875908 "source-unit" "angstrom" } "host-b" { "source-value" 5.487757369875908 "source-unit" "angstrom" } "host-c" { "source-value" 5.487757369875908 "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" [ "Rb" ] } } ]