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: Au fcc LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 [3.7407050430774693] CELL_SIZE_MIN: 4 CELL_SIZE_MAX: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Supercell Size: 4 Unrelaxed Cell: [[14.96282017 0. 0. ] [ 0. 14.96282017 0. ] [ 0. 0. 14.96282017]] Unrelaxed Cell Vector: [14.962820172309877, 0.0, 14.962820172309877, 0.0, 0.0, 14.962820172309877] Unrelaxed Cell Energy: -4914.0678808523435 Energy of Unrelaxed Cell With Vacancy: -4914.0678808523435 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:30:54 -4875.676726* 2.2566 FIRE: 1 13:30:54 -4875.810633* 1.2494 FIRE: 2 13:30:54 -4875.898549* 0.5746 FIRE: 3 13:30:54 -4875.913274* 0.4240 FIRE: 4 13:30:54 -4875.917438* 0.3698 FIRE: 5 13:30:54 -4875.923480* 0.2692 FIRE: 6 13:30:54 -4875.928163* 0.1367 FIRE: 7 13:30:54 -4875.929265* 0.0925 FIRE: 8 13:30:54 -4875.929334* 0.0904 FIRE: 9 13:30:54 -4875.929464* 0.0864 FIRE: 10 13:30:55 -4875.929645* 0.0805 FIRE: 11 13:30:55 -4875.929859* 0.0730 FIRE: 12 13:30:55 -4875.930090* 0.0641 FIRE: 13 13:30:55 -4875.930323* 0.0543 FIRE: 14 13:30:55 -4875.930544* 0.0439 FIRE: 15 13:30:55 -4875.930767* 0.0421 FIRE: 16 13:30:55 -4875.930987* 0.0429 FIRE: 17 13:30:55 -4875.931206* 0.0439 FIRE: 18 13:30:55 -4875.931432* 0.0430 FIRE: 19 13:30:55 -4875.931665* 0.0369 FIRE: 20 13:30:55 -4875.931881* 0.0245 FIRE: 21 13:30:55 -4875.932019* 0.0099 FIRE: 22 13:30:55 -4875.932012* 0.0160 FIRE: 23 13:30:55 -4875.932015* 0.0155 FIRE: 24 13:30:56 -4875.932021* 0.0145 FIRE: 25 13:30:56 -4875.932029* 0.0131 FIRE: 26 13:30:56 -4875.932038* 0.0113 FIRE: 27 13:30:56 -4875.932047* 0.0092 FIRE: 28 13:30:56 -4875.932056* 0.0081 FIRE: 29 13:30:56 -4875.932063* 0.0072 FIRE: 30 13:30:56 -4875.932070* 0.0062 FIRE: 31 13:30:56 -4875.932075* 0.0059 FIRE: 32 13:30:56 -4875.932080* 0.0057 FIRE: 33 13:30:56 -4875.932085* 0.0055 FIRE: 34 13:30:56 -4875.932089* 0.0041 FIRE: 35 13:30:56 -4875.932090* 0.0030 FIRE: 36 13:30:56 -4875.932090* 0.0029 FIRE: 37 13:30:57 -4875.932090* 0.0028 FIRE: 38 13:30:57 -4875.932090* 0.0026 FIRE: 39 13:30:57 -4875.932090* 0.0023 FIRE: 40 13:30:57 -4875.932091* 0.0020 FIRE: 41 13:30:57 -4875.932091* 0.0017 FIRE: 42 13:30:58 -4875.932091* 0.0014 FIRE: 43 13:30:58 -4875.932091* 0.0013 FIRE: 44 13:30:58 -4875.932091* 0.0013 FIRE: 45 13:30:58 -4875.932092* 0.0012 FIRE: 46 13:30:58 -4875.932092* 0.0011 FIRE: 47 13:30:58 -4875.932092* 0.0010 FIRE: 48 13:30:58 -4875.932092* 0.0008 Relaxation Completed. Steps: 48 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 263 Function evaluations: 505 Current VFE: 18.939776298117067 Energy of Supercell: -4914.0678808523435 Unrelaxed Cell Volume: 3349.9657701954397 Current Relaxed Cell Volume: 3349.469980446157 Current Relaxation Volume: 0.49578974928272146 Current Cell: [[ 1.49620821e+01 0.00000000e+00 0.00000000e+00] [ 1.11481660e-08 1.49620820e+01 0.00000000e+00] [ 2.35290408e-07 -1.94399756e-07 1.49620818e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:34:26 -4875.932527* 0.0025 FIRE: 1 13:34:26 -4875.932527* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 127 Function evaluations: 300 Current VFE: 18.939775947098497 Energy of Supercell: -4914.0678808523435 Unrelaxed Cell Volume: 3349.9657701954397 Current Relaxed Cell Volume: 3349.4693291551307 Current Relaxation Volume: 0.4964410403090369 Current Cell: [[ 1.49620811e+01 0.00000000e+00 0.00000000e+00] [ 1.11768832e-08 1.49620810e+01 0.00000000e+00] [ 2.40981848e-07 -1.98877142e-07 1.49620809e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:35:36 -4875.932527* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939776 Iterations: 98 Function evaluations: 252 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:36:32 -4875.932527* 0.0008 FIRE: 1 13:36:32 -4875.932527* 0.0011 FIRE: 2 13:36:32 -4875.932527* 0.0005 FIRE: 3 13:36:33 -4875.932527* 0.0005 FIRE: 4 13:36:33 -4875.932527* 0.0004 FIRE: 5 13:36:33 -4875.932527* 0.0003 FIRE: 6 13:36:33 -4875.932527* 0.0001 FIRE: 7 13:36:33 -4875.932527* 0.0001 FIRE: 8 13:36:33 -4875.932527* 0.0001 FIRE: 9 13:36:33 -4875.932527* 0.0001 FIRE: 10 13:36:34 -4875.932527* 0.0001 FIRE: 11 13:36:34 -4875.932527* 0.0001 FIRE: 12 13:36:34 -4875.932527* 0.0001 FIRE: 13 13:36:34 -4875.932527* 0.0001 FIRE: 14 13:36:35 -4875.932527* 0.0001 FIRE: 15 13:36:35 -4875.932527* 0.0001 FIRE: 16 13:36:35 -4875.932527* 0.0001 FIRE: 17 13:36:35 -4875.932527* 0.0001 FIRE: 18 13:36:36 -4875.932527* 0.0001 FIRE: 19 13:36:36 -4875.932527* 0.0000 FIRE: 20 13:36:36 -4875.932527* 0.0000 Optimization terminated successfully. Current function value: 18.939776 Iterations: 174 Function evaluations: 413 --------------- Calculation Completed. Number Of Atoms in Supercell: 256 Vacancy Formation Energy (relaxed): 18.939775735860167 Vacancy Formation Energy (unrelaxed): 19.195577659562332 Unrelaxed Cell Volume: 3349.9657701954397 Relaxed Cell Volume: 3349.4693291551307 Relaxation Volume: 0.4964410403090369 Relaxed Cell Vector: [14.962081160822752, 1.1083961675475568e-08, 14.96208096982599, 2.5152834270226257e-07, -2.0039607522189137e-07, 14.962080977542616] Unrelaxed Cell Vector: [14.962820172309877, 0.0, 14.962820172309877, 0.0, 0.0, 14.962820172309877] Relaxed Cell: [[ 1.49620812e+01 0.00000000e+00 0.00000000e+00] [ 1.10839617e-08 1.49620810e+01 0.00000000e+00] [ 2.51528343e-07 -2.00396075e-07 1.49620810e+01]] Unrelaxed Cell: [[14.96282017 0. 0. ] [ 0. 14.96282017 0. ] [ 0. 0. 14.96282017]] Supercell Size: 5 Unrelaxed Cell: [[18.70352522 0. 0. ] [ 0. 18.70352522 0. ] [ 0. 0. 18.70352522]] Unrelaxed Cell Vector: [18.703525215387348, 0.0, 18.703525215387348, 0.0, 0.0, 18.703525215387348] Unrelaxed Cell Energy: -9597.788829791765 Energy of Unrelaxed Cell With Vacancy: -9597.788829791765 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:37:41 -9559.397674* 2.2566 FIRE: 1 13:37:41 -9559.531688* 1.2494 FIRE: 2 13:37:41 -9559.619629* 0.5746 FIRE: 3 13:37:41 -9559.634502* 0.4240 FIRE: 4 13:37:41 -9559.638646* 0.3698 FIRE: 5 13:37:41 -9559.644626* 0.2692 FIRE: 6 13:37:41 -9559.649201* 0.1366 FIRE: 7 13:37:41 -9559.650229* 0.0908 FIRE: 8 13:37:41 -9559.650307* 0.0887 FIRE: 9 13:37:41 -9559.650456* 0.0847 FIRE: 10 13:37:41 -9559.650662* 0.0788 FIRE: 11 13:37:42 -9559.650906* 0.0712 FIRE: 12 13:37:42 -9559.651168* 0.0624 FIRE: 13 13:37:42 -9559.651431* 0.0526 FIRE: 14 13:37:42 -9559.651680* 0.0424 FIRE: 15 13:37:42 -9559.651935* 0.0418 FIRE: 16 13:37:42 -9559.652192* 0.0431 FIRE: 17 13:37:42 -9559.652460* 0.0430 FIRE: 18 13:37:42 -9559.652754* 0.0424 FIRE: 19 13:37:42 -9559.653076* 0.0367 FIRE: 20 13:37:42 -9559.653399* 0.0263 FIRE: 21 13:37:42 -9559.653653* 0.0140 FIRE: 22 13:37:42 -9559.653752* 0.0124 FIRE: 23 13:37:43 -9559.653756* 0.0122 FIRE: 24 13:37:43 -9559.653764* 0.0116 FIRE: 25 13:37:43 -9559.653774* 0.0109 FIRE: 26 13:37:43 -9559.653786* 0.0099 FIRE: 27 13:37:43 -9559.653798* 0.0088 FIRE: 28 13:37:43 -9559.653810* 0.0076 FIRE: 29 13:37:43 -9559.653821* 0.0069 FIRE: 30 13:37:43 -9559.653832* 0.0069 FIRE: 31 13:37:43 -9559.653843* 0.0067 FIRE: 32 13:37:43 -9559.653854* 0.0061 FIRE: 33 13:37:43 -9559.653867* 0.0054 FIRE: 34 13:37:43 -9559.653881* 0.0047 FIRE: 35 13:37:43 -9559.653894* 0.0037 FIRE: 36 13:37:43 -9559.653902* 0.0042 FIRE: 37 13:37:44 -9559.653905* 0.0063 FIRE: 38 13:37:44 -9559.653906* 0.0061 FIRE: 39 13:37:44 -9559.653907* 0.0057 FIRE: 40 13:37:44 -9559.653908* 0.0052 FIRE: 41 13:37:44 -9559.653909* 0.0045 FIRE: 42 13:37:44 -9559.653910* 0.0037 FIRE: 43 13:37:44 -9559.653912* 0.0029 FIRE: 44 13:37:44 -9559.653912* 0.0024 FIRE: 45 13:37:44 -9559.653913* 0.0026 FIRE: 46 13:37:44 -9559.653914* 0.0026 FIRE: 47 13:37:44 -9559.653915* 0.0023 FIRE: 48 13:37:44 -9559.653916* 0.0017 FIRE: 49 13:37:44 -9559.653916* 0.0011 FIRE: 50 13:37:45 -9559.653917* 0.0009 WARNING: Max number of steps exceeded. Structure may be unstable. Relaxation Completed. Steps: 50 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939112 Iterations: 297 Function evaluations: 545 Current VFE: 18.93911154843954 Energy of Supercell: -9597.788829791765 Unrelaxed Cell Volume: 6542.901894912961 Current Relaxed Cell Volume: 6542.405786040781 Current Relaxation Volume: 0.4961088721802298 Current Cell: [[ 1.87030525e+01 0.00000000e+00 0.00000000e+00] [ 3.91258612e-07 1.87030524e+01 0.00000000e+00] [-1.34971699e-07 -4.01968848e-07 1.87030526e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:11 -9559.654141* 0.0013 FIRE: 1 13:39:11 -9559.654141* 0.0009 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939111 Iterations: 125 Function evaluations: 291 Current VFE: 18.939110865383554 Energy of Supercell: -9597.788829791765 Unrelaxed Cell Volume: 6542.901894912961 Current Relaxed Cell Volume: 6542.40572756028 Current Relaxation Volume: 0.49616735268136836 Current Cell: [[ 1.87030523e+01 0.00000000e+00 0.00000000e+00] [ 4.02174720e-07 1.87030525e+01 0.00000000e+00] [-1.34471045e-07 -4.06994276e-07 1.87030525e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:39:45 -9559.654141* 0.0009 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.939111 Iterations: 125 Function evaluations: 290 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:40:40 -9559.654141* 0.0009 FIRE: 1 13:40:40 -9559.654141* 0.0011 FIRE: 2 13:40:40 -9559.654142* 0.0006 FIRE: 3 13:40:40 -9559.654142* 0.0006 FIRE: 4 13:40:40 -9559.654142* 0.0005 FIRE: 5 13:40:40 -9559.654142* 0.0003 FIRE: 6 13:40:40 -9559.654142* 0.0002 FIRE: 7 13:40:40 -9559.654142* 0.0002 FIRE: 8 13:40:40 -9559.654142* 0.0003 FIRE: 9 13:40:40 -9559.654142* 0.0003 FIRE: 10 13:40:40 -9559.654142* 0.0003 FIRE: 11 13:40:40 -9559.654142* 0.0002 FIRE: 12 13:40:41 -9559.654142* 0.0001 FIRE: 13 13:40:41 -9559.654142* 0.0003 FIRE: 14 13:40:41 -9559.654142* 0.0002 FIRE: 15 13:40:41 -9559.654142* 0.0001 FIRE: 16 13:40:41 -9559.654142* 0.0001 FIRE: 17 13:40:41 -9559.654142* 0.0001 FIRE: 18 13:40:41 -9559.654142* 0.0001 FIRE: 19 13:40:41 -9559.654142* 0.0000 FIRE: 20 13:40:41 -9559.654142* 0.0000 Optimization terminated successfully. Current function value: 18.939110 Iterations: 176 Function evaluations: 416 --------------- Calculation Completed. Number Of Atoms in Supercell: 500 Vacancy Formation Energy (relaxed): 18.939110276687643 Vacancy Formation Energy (unrelaxed): 19.195577659607807 Unrelaxed Cell Volume: 6542.901894912961 Relaxed Cell Volume: 6542.40572756028 Relaxation Volume: 0.49616735268136836 Relaxed Cell Vector: [18.70305227542886, 4.021840379822186e-07, 18.703052452751912, -1.3614836587318865e-07, -4.2225754926645685e-07, 18.70305253916914] Unrelaxed Cell Vector: [18.703525215387348, 0.0, 18.703525215387348, 0.0, 0.0, 18.703525215387348] Relaxed Cell: [[ 1.87030523e+01 0.00000000e+00 0.00000000e+00] [ 4.02184038e-07 1.87030525e+01 0.00000000e+00] [-1.36148366e-07 -4.22257549e-07 1.87030525e+01]] Unrelaxed Cell: [[18.70352522 0. 0. ] [ 0. 18.70352522 0. ] [ 0. 0. 18.70352522]] Supercell Size: 6 Unrelaxed Cell: [[22.44423026 0. 0. ] [ 0. 22.44423026 0. ] [ 0. 0. 22.44423026]] Unrelaxed Cell Vector: [22.444230258464817, 0.0, 22.444230258464817, 0.0, 0.0, 22.444230258464817] Unrelaxed Cell Energy: -16584.979097879277 Energy of Unrelaxed Cell With Vacancy: -16584.979097879277 ========== Loop: 0 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:41:32 -16546.587943* 2.2566 FIRE: 1 13:41:32 -16546.721956* 1.2494 FIRE: 2 13:41:32 -16546.809898* 0.5746 FIRE: 3 13:41:32 -16546.824775* 0.4240 FIRE: 4 13:41:33 -16546.828920* 0.3698 FIRE: 5 13:41:33 -16546.834905* 0.2692 FIRE: 6 13:41:33 -16546.839489* 0.1366 FIRE: 7 13:41:33 -16546.840525* 0.0908 FIRE: 8 13:41:33 -16546.840603* 0.0888 FIRE: 9 13:41:33 -16546.840751* 0.0847 FIRE: 10 13:41:33 -16546.840954* 0.0788 FIRE: 11 13:41:33 -16546.841195* 0.0712 FIRE: 12 13:41:33 -16546.841454* 0.0624 FIRE: 13 13:41:33 -16546.841711* 0.0526 FIRE: 14 13:41:33 -16546.841956* 0.0424 FIRE: 15 13:41:33 -16546.842206* 0.0418 FIRE: 16 13:41:33 -16546.842459* 0.0430 FIRE: 17 13:41:33 -16546.842725* 0.0431 FIRE: 18 13:41:34 -16546.843019* 0.0424 FIRE: 19 13:41:34 -16546.843345* 0.0368 FIRE: 20 13:41:34 -16546.843677* 0.0260 FIRE: 21 13:41:34 -16546.843949* 0.0137 FIRE: 22 13:41:34 -16546.844088* 0.0130 FIRE: 23 13:41:34 -16546.844116* 0.0269 FIRE: 24 13:41:34 -16546.844127* 0.0258 FIRE: 25 13:41:34 -16546.844148* 0.0237 FIRE: 26 13:41:34 -16546.844175* 0.0206 FIRE: 27 13:41:34 -16546.844204* 0.0168 FIRE: 28 13:41:34 -16546.844231* 0.0125 FIRE: 29 13:41:34 -16546.844254* 0.0078 FIRE: 30 13:41:34 -16546.844272* 0.0073 FIRE: 31 13:41:34 -16546.844287* 0.0088 FIRE: 32 13:41:34 -16546.844301* 0.0102 FIRE: 33 13:41:34 -16546.844319* 0.0103 FIRE: 34 13:41:34 -16546.844339* 0.0085 FIRE: 35 13:41:34 -16546.844360* 0.0071 FIRE: 36 13:41:34 -16546.844371* 0.0041 FIRE: 37 13:41:34 -16546.844370* 0.0087 FIRE: 38 13:41:34 -16546.844371* 0.0084 FIRE: 39 13:41:34 -16546.844373* 0.0079 FIRE: 40 13:41:35 -16546.844375* 0.0071 FIRE: 41 13:41:35 -16546.844378* 0.0062 FIRE: 42 13:41:35 -16546.844381* 0.0051 FIRE: 43 13:41:35 -16546.844384* 0.0040 FIRE: 44 13:41:35 -16546.844386* 0.0034 FIRE: 45 13:41:35 -16546.844388* 0.0037 FIRE: 46 13:41:35 -16546.844390* 0.0038 FIRE: 47 13:41:35 -16546.844393* 0.0035 FIRE: 48 13:41:35 -16546.844395* 0.0027 FIRE: 49 13:41:35 -16546.844398* 0.0016 FIRE: 50 13:41:35 -16546.844400* 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: 18.938991 Iterations: 259 Function evaluations: 494 Current VFE: 18.938991123995947 Energy of Supercell: -16584.979097879277 Unrelaxed Cell Volume: 11306.134474409606 Current Relaxed Cell Volume: 11305.63889586561 Current Relaxation Volume: 0.49557854399608914 Current Cell: [[2.24439021e+01 0.00000000e+00 0.00000000e+00] [7.52532760e-07 2.24439028e+01 0.00000000e+00] [9.40316172e-07 3.40326511e-07 2.24439021e+01]] ========== Loop: 1 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:42:51 -16546.844529* 0.0011 FIRE: 1 13:42:51 -16546.844531* 0.0008 Relaxation Completed. Steps: 1 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.938989 Iterations: 116 Function evaluations: 279 Current VFE: 18.938988933972723 Energy of Supercell: -16584.979097879277 Unrelaxed Cell Volume: 11306.134474409606 Current Relaxed Cell Volume: 11305.638895114109 Current Relaxation Volume: 0.4955792954970093 Current Cell: [[2.24439021e+01 0.00000000e+00 0.00000000e+00] [7.52576279e-07 2.24439028e+01 0.00000000e+00] [9.87289752e-07 3.40332827e-07 2.24439021e+01]] ========== Loop: 2 Position Relaxation... Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:43:37 -16546.844531* 0.0008 Relaxation Completed. Steps: 0 Cell Size Relaxation... Optimization terminated successfully. Current function value: 18.938989 Iterations: 115 Function evaluations: 277 Step Time Energy fmax *Force-consistent energies used in optimization. FIRE: 0 13:44:14 -16546.844531* 0.0008 FIRE: 1 13:44:14 -16546.844532* 0.0011 FIRE: 2 13:44:14 -16546.844534* 0.0006 FIRE: 3 13:44:14 -16546.844535* 0.0007 FIRE: 4 13:44:14 -16546.844535* 0.0009 FIRE: 5 13:44:14 -16546.844535* 0.0004 FIRE: 6 13:44:15 -16546.844535* 0.0005 FIRE: 7 13:44:15 -16546.844535* 0.0005 FIRE: 8 13:44:15 -16546.844535* 0.0003 FIRE: 9 13:44:15 -16546.844535* 0.0002 FIRE: 10 13:44:15 -16546.844535* 0.0002 FIRE: 11 13:44:15 -16546.844535* 0.0002 FIRE: 12 13:44:15 -16546.844535* 0.0003 FIRE: 13 13:44:15 -16546.844535* 0.0003 FIRE: 14 13:44:15 -16546.844535* 0.0002 FIRE: 15 13:44:15 -16546.844535* 0.0001 FIRE: 16 13:44:15 -16546.844535* 0.0002 FIRE: 17 13:44:15 -16546.844535* 0.0002 FIRE: 18 13:44:15 -16546.844535* 0.0002 FIRE: 19 13:44:15 -16546.844535* 0.0001 FIRE: 20 13:44:15 -16546.844535* 0.0001 Optimization terminated successfully. Current function value: 18.938985 Iterations: 156 Function evaluations: 390 --------------- Calculation Completed. Number Of Atoms in Supercell: 864 Vacancy Formation Energy (relaxed): 18.93898487234037 Vacancy Formation Energy (unrelaxed): 19.195577659353148 Unrelaxed Cell Volume: 11306.134474409606 Relaxed Cell Volume: 11305.638895114109 Relaxation Volume: 0.4955792954970093 Relaxed Cell Vector: [22.4439021437492, 7.557601081285702e-07, 22.4439011223731, 9.877357366241995e-07, 3.466208570633913e-07, 22.443902268124734] Unrelaxed Cell Vector: [22.444230258464817, 0.0, 22.444230258464817, 0.0, 0.0, 22.444230258464817] Relaxed Cell: [[2.24439021e+01 0.00000000e+00 0.00000000e+00] [7.55760108e-07 2.24439011e+01 0.00000000e+00] [9.87735737e-07 3.46620857e-07 2.24439023e+01]] Unrelaxed Cell: [[22.44423026 0. 0. ] [ 0. 22.44423026 0. ] [ 0. 0. 22.44423026]] [Calculation Results Summary] Sizes: [4, 5, 6] Unrelaxed Formation Energy By Size: [19.195577659562332, 19.195577659607807, 19.195577659353148] Formation Energy By Size: [18.939775735860167, 18.939110276687643, 18.93898487234037] Relaxation Volume By Size: [0.4964410403090369, 0.49616735268136836, 0.4955792954970093] [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: [19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, -5.96458059e-09]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [18.93977574 18.93911028] Fitting Results: (array([18.93841209, 0.08727333]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.49644104 0.49616735] Fitting Results: (array([0.49588021, 0.03589346]), 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: [19.19557766 19.19557766] Fitting Results: (array([1.91955777e+01, 7.55588948e-08]), 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: [18.93911028 18.93898487] Fitting Results: (array([18.93881261, 0.03720788]), 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: [0.49616735 0.4955793 ] Fitting Results: (array([0.49477152, 0.17447851]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([1.91955777e+01, 1.47674679e-08]), array([2.30522668e-20]), 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: [18.93977574 18.93911028 18.93898487] Fitting Results: (array([18.93858824, 0.07454179]), array([8.69457579e-09]), 2, array([1.73212763, 0.00796621])) Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.49644104 0.49616735 0.4955793 ] Fitting Results: (array([0.4953926 , 0.07113535]), array([6.66200378e-08]), 2, array([1.73212763, 0.00796621])) Fitting with 3 points, including orders [0, 3, 4] Fit with data beginning 0 Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, 4.29120478e-07, -1.43848809e-06]), 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: [18.93977574 18.93911028 18.93898487] Fitting Results: (array([18.93913622, -0.17992896, 0.88343306]), array([], dtype=float64), 3, array([1.73213142e+00, 8.29013951e-03, 1.01423660e-04])) Fit with Size: [4 5 6] Orders: [0, 3, 4] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 3.90625000e-03] [1.00000000e+00 8.00000000e-03 1.60000000e-03] [1.00000000e+00 4.62962963e-03 7.71604938e-04]] Data for Fitting: [0.49644104 0.49616735 0.4955793 ] Fitting Results: (array([ 0.49387577, 0.77553011, -2.44541115]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, 2.33465228e-07, -2.78060637e-06]), 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: [18.93977574 18.93911028 18.93898487] Fitting Results: (array([18.93904197, -0.05976925, 1.70768158]), array([], dtype=float64), 3, array([1.73212782e+00, 7.99080777e-03, 5.44349833e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 5] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 9.76562500e-04] [1.00000000e+00 8.00000000e-03 3.20000000e-04] [1.00000000e+00 4.62962963e-03 1.28600823e-04]] Data for Fitting: [0.49644104 0.49616735 0.4955793 ] Fitting Results: (array([ 0.49413664, 0.44291871, -4.72699488]), 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: [19.19557766 19.19557766 19.19557766] Fitting Results: (array([ 1.91955777e+01, 1.69195886e-07, -7.41414182e-06]), 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: [18.93977574 18.93911028 18.93898487] Fitting Results: (array([18.93898126, -0.02029887, 4.553321 ]), array([], dtype=float64), 3, array([1.73212764e+00, 7.96793362e-03, 2.04739548e-05])) Fit with Size: [4 5 6] Orders: [0, 3, 6] Matrix A (Ax = y): [[1.00000000e+00 1.56250000e-02 2.44140625e-04] [1.00000000e+00 8.00000000e-03 6.40000000e-05] [1.00000000e+00 4.62962963e-03 2.14334705e-05]] Data for Fitting: [0.49644104 0.49616735 0.4955793 ] Fitting Results: (array([ 0.49430471, 0.33366167, -12.60394523]), 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: [[19.19557765965551, 19.19557765900334], [19.195577659368677], [19.19557765847643], [19.195577658629894], [19.19557765872874]] Formation Energy Fits By Size: [[18.938412090014822, 18.93881261362159], [18.938588244708843], [18.939136215476072], [18.939041972563473], [18.93898125514022]] Relaxation Volume Fits By Size: [[0.4958802050064372, 0.4947715246393734], [0.4953925951688941], [0.4938757696408181], [0.49413664132271023], [0.4943047118532407]] [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" 19.19557765900334 "source-unit" "eV" "source-std-uncert-value" 4.061632387291629e-06 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-b" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-c" { "source-value" 3.7407050430774693 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.195577659580056 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.7407050430774693 "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" [ "Au" ] } } { "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" 18.93881261362159 "source-unit" "eV" "source-std-uncert-value" 0.00032362734291452473 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-b" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-c" { "source-value" 3.7407050430774693 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" 19.195577659580056 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.7407050430774693 "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" [ "Au" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxation-volume-crystal-npt" "instance-id" 3 "relaxation-volume" { "source-value" 0.4947715246393734 "source-unit" "angstrom^3" "source-std-uncert-value" 0.0011506544219148018 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-removed-atom" { "source-value" 1 } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-b" { "source-value" 3.7407050430774693 "source-unit" "angstrom" } "host-c" { "source-value" 3.7407050430774693 "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" [ "Au" ] } } ]